Gaussian 09 GINC-KIMIK2077 CBGUSER 000225449 EM64L-G09RevD.01 10-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 198.11459999999994 0 1 AuxInfo=1/0/N:13,11,9,14,12,10,8,7,15,6,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,11.2,13.1/rA:24OOO1N2NNC3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;s4;;s1;s2s7;s7;s9;s8;s1s2;s10s11;s4s10;s3s5s6;s9;s11;s12;s12;s13;s14;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12704.inp" -scrdir="/scratch/" chk=000225449.chk nprocshared=4 mem=3GB #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 000225449 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 2 2 2 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 (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 1 1 2 2 3 4 4 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 12 13 14 7 12 8 12 15 5 14 15 22 15 23 24 8 9 11 10 16 13 14 13 17 18 19 20 21 1.3894 1.4649 1.3882 1.4671 1.2097 1.3655 1.3067 1.4393 1.0238 1.4055 1.0101 1.0001 1.4273 1.3745 1.3769 1.4226 1.0923 1.4009 1.4768 1.4124 1.0858 1.0977 1.0977 1.0895 1.0995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 5 4 4 15 15 15 23 1 1 8 2 2 7 7 7 10 9 9 13 8 8 13 1 1 1 2 2 18 10 10 11 4 4 10 3 3 5 1 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 12 12 14 15 22 22 23 24 24 8 9 9 7 11 11 10 16 16 13 14 14 13 17 17 2 18 19 18 19 19 11 20 20 10 21 21 5 6 6 106.0517 105.9382 119.107 116.5969 122.1779 121.2252 117.9417 125.2451 116.8132 109.8453 127.8163 122.3384 110.0215 128.0469 121.9316 116.1305 122.5372 121.3323 121.2912 120.5469 118.1619 116.1883 122.224 121.5877 108.1433 107.8995 107.8993 107.8153 107.815 116.9864 122.12 120.0211 117.8589 118.879 125.9474 115.1736 125.4263 121.6082 112.9655 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 7 7 7 12 12 8 8 8 14 14 5 5 4 4 22 22 23 23 24 24 1 1 9 9 1 1 8 8 2 2 7 7 7 7 16 16 9 9 14 14 9 9 13 13 8 8 17 17 1 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 7 7 12 12 12 8 8 12 12 12 5 5 14 14 15 15 15 15 15 15 15 15 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 13 13 13 13 14 14 14 14 13 13 13 13 8 9 2 18 19 7 11 1 18 19 15 22 10 21 3 6 3 6 3 5 3 5 2 11 2 11 10 16 10 16 13 17 13 17 13 14 13 14 11 20 11 20 4 21 4 21 10 20 10 20 -0.0054 179.9946 0.0086 -116.3617 116.3784 0.0053 -179.9947 -0.0085 116.4163 -116.4331 179.9975 0.0078 179.9947 0.0 0.0065 -179.9843 179.9963 0.0054 0.0176 -179.9911 179.986 -0.0227 0.0 180.0 -180.0 0.0 179.9994 -0.0008 -0.0006 179.9992 -179.9992 -0.0002 0.0008 179.9998 0.0004 -179.9991 -179.9994 0.001 0.0004 179.9995 180.0 -0.0009 -0.0336 179.9616 179.9668 -0.038 -0.001 179.9998 180.0 0.0008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 124 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 30723 LenC2= 5106 LenP2D= 17293. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 4.63D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01008 0.01073 0.01171 0.01367 0.01397 0.01619 0.01619 0.01673 0.01739 0.01752 0.01805 0.01941 0.02004 0.02018 0.02037 0.02137 0.02191 0.02242 0.02926 0.07330 0.09917 0.11532 0.11825 0.14228 0.16000 0.16000 0.16000 0.16001 0.16010 0.16171 0.21279 0.22081 0.22407 0.23407 0.23524 0.24525 0.24812 0.24991 0.25000 0.25864 0.26602 0.33034 0.33771 0.33938 0.33940 0.34458 0.34576 0.34888 0.35303 0.35594 0.38117 0.38735 0.40447 0.42697 0.43685 0.44159 0.44880 0.45210 0.45995 0.47099 0.47892 0.48263 0.50585 0.53038 0.67161 0.88404 RFO step: Lambda=-2.99034257D-06. 1 2 3 0.00153313 0.00000293 0.00000000 0.00000180 0.00000062 0.00000062 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 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 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 2.67889 2.80635 2.67260 2.81619 2.37203 2.60086 2.48994 2.68404 1.95010 2.64041 1.92134 1.92378 2.67611 2.62487 2.63799 2.71042 2.06455 2.68794 2.77044 2.68357 2.06478 2.08580 2.08579 2.07176 2.09882 1.84757 1.84258 2.05795 2.09032 2.10332 2.08954 2.03338 2.17324 2.07657 1.92265 2.22350 2.13703 1.93119 2.22678 2.12522 2.03991 2.14821 2.09506 2.10053 2.10432 2.07833 2.03738 2.12017 2.12564 1.88079 1.90526 1.90526 1.90031 1.90031 1.96986 2.12630 2.08249 2.07439 2.11352 2.13573 2.03394 2.17227 2.15033 1.96058 -0.00011 3.14152 0.00017 -2.06109 2.06143 0.00010 -3.14152 -0.00017 2.06428 -2.06461 -3.14156 -0.00007 -3.14154 0.00001 0.00043 3.14089 -3.14105 -0.00059 -0.00047 -3.14095 3.14084 0.00036 0.00000 -3.14156 3.14157 0.00000 3.14156 -0.00003 0.00000 -3.14159 -3.14157 0.00003 -0.00001 3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 -0.00004 -3.14159 3.14156 0.00001 0.00001 -3.14159 -3.14159 0.00000 0.00000 -0.00032 -0.00028 0.00002 0.00008 0.00000 -0.00023 -0.00046 -0.00009 0.00017 -0.00009 -0.00010 0.00011 0.00003 0.00009 -0.00010 -0.00001 0.00010 0.00002 -0.00013 -0.00006 -0.00010 -0.00010 -0.00003 -0.00011 -0.00004 -0.00004 -0.00054 -0.00024 0.00005 0.00019 -0.00022 0.00026 -0.00005 -0.00004 0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00008 -0.00004 0.00012 0.00007 0.00010 -0.00017 -0.00007 -0.00004 0.00011 0.00011 -0.00006 -0.00006 -0.00008 -0.00008 0.00018 0.00005 -0.00009 0.00004 -0.00027 0.00021 0.00006 0.00023 -0.00022 -0.00001 0.00000 0.00000 0.00000 0.00007 -0.00007 0.00000 0.00000 0.00000 -0.00006 0.00006 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00004 -0.00003 0.00003 0.00003 -0.00004 0.00004 -0.00003 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 0.00010 -0.00002 0.00007 0.00002 0.00013 0.00006 0.00010 -0.00021 0.00001 -0.00008 -0.00004 -0.00006 -0.00019 -0.00003 -0.00001 -0.00003 -0.00001 0.00002 -0.00007 -0.00011 -0.00003 0.00000 0.00000 -0.00003 -0.00001 0.00001 -0.00001 0.00002 0.00007 -0.00009 0.00002 -0.00006 0.00001 0.00005 0.00000 -0.00003 0.00003 0.00003 -0.00005 0.00002 -0.00002 0.00001 0.00000 -0.00003 0.00004 0.00000 -0.00001 -0.00005 0.00006 -0.00003 0.00001 0.00001 -0.00003 -0.00003 0.00007 0.00001 -0.00006 0.00005 0.00008 -0.00014 0.00006 -0.00001 -0.00016 0.00018 0.00000 0.00000 0.00000 0.00005 -0.00005 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00002 -0.00002 -0.00002 0.00002 -0.00002 0.00002 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 0.00020 -0.00086 -0.00045 0.00013 0.00032 0.00010 -0.00023 -0.00145 -0.00019 0.00030 -0.00022 -0.00022 0.00008 0.00010 0.00025 -0.00023 -0.00005 0.00028 -0.00001 -0.00039 -0.00019 -0.00028 -0.00028 -0.00010 -0.00032 -0.00001 -0.00013 -0.00214 -0.00095 -0.00004 0.00099 -0.00150 0.00168 -0.00018 -0.00015 -0.00005 0.00020 0.00007 -0.00012 0.00005 -0.00034 -0.00030 0.00064 0.00017 0.00049 -0.00066 -0.00029 -0.00042 0.00071 0.00022 -0.00039 -0.00039 -0.00059 -0.00059 0.00169 0.00021 -0.00061 0.00040 -0.00109 0.00085 0.00024 0.00090 -0.00096 0.00007 0.00000 -0.00001 0.00001 0.00080 -0.00079 0.00000 0.00001 -0.00001 -0.00067 0.00066 -0.00022 0.00033 -0.00019 -0.00005 -0.00183 0.00264 -0.00238 0.00209 0.00191 -0.00249 0.00251 -0.00189 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00001 0.00008 -0.00005 0.00007 -0.00006 -0.00001 0.00000 -0.00001 0.00000 0.00030 -0.00088 -0.00038 0.00015 0.00045 0.00017 -0.00013 -0.00166 -0.00019 0.00022 -0.00027 -0.00027 -0.00011 0.00008 0.00024 -0.00026 -0.00006 0.00031 -0.00008 -0.00051 -0.00022 -0.00029 -0.00029 -0.00013 -0.00033 -0.00001 -0.00014 -0.00212 -0.00088 -0.00013 0.00102 -0.00156 0.00170 -0.00014 -0.00015 -0.00008 0.00023 0.00010 -0.00017 0.00007 -0.00036 -0.00029 0.00065 0.00014 0.00053 -0.00066 -0.00030 -0.00047 0.00077 0.00019 -0.00038 -0.00038 -0.00062 -0.00062 0.00176 0.00022 -0.00066 0.00044 -0.00101 0.00071 0.00030 0.00089 -0.00113 0.00024 0.00000 -0.00001 0.00001 0.00085 -0.00084 0.00000 0.00001 -0.00001 -0.00069 0.00068 -0.00022 0.00033 -0.00019 -0.00005 -0.00181 0.00261 -0.00236 0.00207 0.00189 -0.00247 0.00249 -0.00187 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00001 0.00008 -0.00005 0.00008 -0.00006 -0.00001 0.00000 -0.00001 0.00000 2.67920 2.80548 2.67222 2.81634 2.37248 2.60103 2.48982 2.68238 1.94991 2.64063 1.92107 1.92350 2.67600 2.62494 2.63822 2.71016 2.06449 2.68824 2.77036 2.68306 2.06456 2.08552 2.08551 2.07163 2.09849 1.84756 1.84245 2.05583 2.08944 2.10319 2.09056 2.03181 2.17493 2.07644 1.92250 2.22342 2.13726 1.93129 2.22661 2.12529 2.03955 2.14792 2.09571 2.10067 2.10485 2.07767 2.03708 2.11970 2.12641 1.88099 1.90488 1.90488 1.89969 1.89969 1.97162 2.12652 2.08183 2.07484 2.11251 2.13644 2.03423 2.17316 2.14920 1.96082 -0.00011 3.14151 0.00017 -2.06024 2.06059 0.00011 -3.14151 -0.00017 2.06358 -2.06392 3.14141 0.00026 3.14146 -0.00004 -0.00138 -3.13968 3.13978 0.00148 0.00142 3.13977 -3.13986 -0.00151 0.00000 -3.14157 3.14157 0.00000 3.14157 -0.00003 0.00001 -3.14159 -3.14157 0.00002 0.00000 3.14159 -0.00001 3.14158 3.14158 -0.00001 0.00001 -3.14159 -3.14158 0.00001 0.00005 3.14155 -3.14155 -0.00005 0.00000 -3.14159 3.14159 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000539 0.000115 0.005910 0.001534 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.275131e-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 1 1 2 2 3 4 4 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 12 13 14 7 12 8 12 15 5 14 15 22 15 23 24 8 9 11 10 16 13 14 13 17 18 19 20 21 1.4176 1.4851 1.4143 1.4903 1.2552 1.3763 1.3176 1.4203 1.0319 1.3972 1.0167 1.018 1.4161 1.389 1.396 1.4343 1.0925 1.4224 1.4661 1.4201 1.0926 1.1038 1.1038 1.0963 1.1106 -DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 7 8 5 4 4 15 15 15 23 1 1 8 2 2 7 7 7 10 9 9 13 8 8 13 1 1 1 2 2 18 10 10 11 4 4 10 3 3 5 1 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 12 12 14 15 22 22 23 24 24 8 9 9 7 11 11 10 16 16 13 14 14 13 17 17 2 18 19 18 19 19 11 20 20 10 21 21 5 6 6 105.8577 105.5722 117.9119 119.7667 120.5115 119.7218 116.5039 124.5172 118.9789 110.1598 127.3972 122.4429 110.6488 127.5852 121.766 116.8785 123.0834 120.0381 120.3514 120.5689 119.0797 116.733 121.4767 121.7903 107.7615 109.1635 109.1634 108.8798 108.8799 112.8648 121.8282 119.3179 118.8538 121.0955 122.3685 116.5359 124.462 123.205 112.3329 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 12 12 7 7 7 12 12 8 8 8 14 14 5 5 4 4 22 22 23 23 24 24 1 1 9 9 1 1 8 8 2 2 7 7 7 7 16 16 9 9 14 14 9 9 13 13 8 8 17 1 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 7 7 12 12 12 8 8 12 12 12 5 5 14 14 15 15 15 15 15 15 15 15 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 13 13 13 13 14 14 14 14 13 13 13 8 9 2 18 19 7 11 1 18 19 15 22 10 21 3 6 3 6 3 5 3 5 2 11 2 11 10 16 10 16 13 17 13 17 13 14 13 14 11 20 11 20 4 21 4 21 10 20 10 -0.0061 179.9957 0.0096 -118.0918 118.111 0.0059 -179.9958 -0.0095 118.2743 -118.2932 180.0021 -0.0042 180.003 0.0004 0.0248 -180.0403 180.031 -0.034 -0.0272 180.0369 -180.0433 0.0208 0.0001 -179.9983 179.9985 0.0 179.9983 -0.0019 0.0003 -179.9999 -179.9985 0.0016 -0.0003 179.9997 -0.0002 180.0 180.0 0.0002 -0.0001 -180.0 -180.0003 -0.0003 -0.0022 180.0003 -180.0019 0.0005 0.0004 -179.9997 180.0003 -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 = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.11459999999994 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0.12803 0.17820 0.21800 1.17434 0.81401 0.75802 0.39539 0.90481 0.91748 0.79320 -0.12912 -0.35115 0.21322 1.17428 0.81414 0.74593 0.52352 0.93417 0.91824 0.80293 0.08220 0.09752 0.24687 1.17458 0.81396 0.77932 0.60878 0.75299 0.72549 1.03465 0.05361 0.05320 0.22203 1.17433 0.81409 0.74839 0.54496 0.91271 0.93638 0.78200 0.09549 0.13407 0.26374 1.17432 0.81413 0.76237 0.51167 0.90331 0.90788 0.80645 0.06154 0.21316 0.24762 1.17448 0.81455 0.79846 0.09463 0.84951 0.86840 0.78438 0.10794 0.06872 0.14218 0.50432 0.18921 0.51429 0.23127 0.51690 0.24322 0.51690 0.24322 0.51855 0.25478 0.51688 0.27045 0.49745 0.23453 0.49114 0.16728 0.50339 0.20061 -1.6052 -4.6568 -0.0025 4.9256 -52.7584 -81.4753 -89.3501 22.1719 0.0135 0.0025 21.7695 -6.9474 -14.8222 22.1719 0.0135 0.0025 -177.8209 -25.3447 0.0677 18.5880 -21.7945 -0.0375 11.5237 11.0545 0.0161 -0.0091 -3738.8259 -804.0741 -95.0910 348.6058 0.2477 9.9565 -0.0097 -0.0243 -0.0208 -913.9982 -936.5294 -160.6992 0.0370 0.0450 0.4006 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.11459999999994 AuxInfo=1/0/N:13,11,9,14,12,10,8,7,15,6,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,11.2,13.1/rA:24OOO1N2NNC3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;s4;;s1;s2s7;s7;s9;s8;s1s2;s10s11;s4s10;s3s5s6;s9;s11;s12;s12;s13;s14;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.403442 0.000000 6.960661 8.661118 0.000000 5.306084 6.425766 2.818445 0.000000 6.670035 7.775760 2.368669 1.376318 0.000000 8.716846 10.041665 2.334273 3.623108 2.340482 0.000000 1.417610 2.327695 6.341992 4.262181 5.637118 7.827480 0.000000 2.323533 1.414279 7.476995 5.092692 6.420969 8.715786 1.416136 0.000000 2.516107 3.647463 5.031506 2.877984 4.254143 6.440037 1.389019 2.458717 0.000000 3.766643 4.198214 5.109111 2.425029 3.674523 6.004649 2.405821 2.798430 1.434294 0.000000 3.647726 2.521365 7.568210 4.905857 6.106293 8.446624 2.456746 1.395962 2.896230 2.484020 0.000000 1.485058 1.490264 8.401673 6.552864 7.929077 10.065423 2.316360 2.313585 3.677518 4.666619 3.683362 0.000000 4.183537 3.755311 6.469571 3.698248 4.796705 7.131071 2.781032 2.397672 2.478341 1.422396 1.420084 4.654085 0.000000 5.027106 5.663939 4.132504 1.317622 2.308288 4.646504 3.760374 4.263919 2.518993 1.466054 3.808641 6.066341 2.489890 0.000000 7.340606 8.755859 1.255222 2.419219 1.420332 1.397247 6.502280 7.466148 5.123034 4.844234 7.323699 8.709187 6.083108 3.609366 0.000000 2.854142 4.513356 4.184913 2.568112 3.883550 5.863290 2.186245 3.462613 1.092514 2.195354 3.988640 4.240899 3.465903 2.745088 4.486894 0.000000 4.498905 2.835407 8.588282 5.868320 6.997736 9.332126 3.452085 2.176099 3.988823 3.479562 1.092633 4.226927 2.201209 4.690201 8.271315 5.081260 0.000000 2.121280 2.122190 8.919642 7.172265 8.537658 10.634788 3.046246 3.042145 4.344544 5.350446 4.348694 1.103759 5.337450 6.724947 9.274173 4.833260 4.816101 0.000000 2.121275 2.122188 8.919725 7.172469 8.537881 10.634856 3.046380 3.042278 4.344708 5.350641 4.348858 1.103755 5.337645 6.725152 9.274381 4.833408 4.816246 1.839376 0.000000 5.278921 4.674053 6.823478 4.005846 4.863791 7.125987 3.877283 3.392957 3.466361 2.179975 2.172831 5.690952 1.096327 2.691494 6.244232 4.364344 2.524955 6.353965 6.354169 0.000000 5.948458 6.256121 4.769271 2.129925 2.571580 4.754185 4.604872 4.842949 3.494547 2.199487 4.084380 6.854782 2.665266 1.110648 3.989271 3.842080 4.775186 7.518053 7.518270 2.392171 0.000000 7.342229 8.191506 3.272714 2.097941 1.031947 2.494570 6.193078 6.795217 4.850301 3.996787 6.273266 8.508902 4.884293 2.532055 2.129701 4.663359 7.055950 9.135803 9.136025 4.716777 2.324670 0.000000 9.345669 10.817866 2.542255 4.457755 3.264972 1.016727 8.556671 9.526861 7.181589 6.874892 9.341780 10.739918 8.057570 5.567691 2.062513 6.502147 10.257276 11.283712 11.283676 8.103141 5.745748 3.508582 0.000000 9.199543 10.320015 3.263779 3.933166 2.558302 1.018020 8.195133 8.950225 6.810864 6.170015 8.523984 10.482878 7.149946 4.732225 2.144926 6.373503 9.330637 11.075172 11.075215 6.988363 4.598619 2.278730 1.753007 0.000000 1.7231844 0.2233770 0.1980076 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= 164 164 164 164 164 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 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= 5886 NPrTT= 30723 LenC2= 5074 LenP2D= 17159. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 5.10D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 164 164 164 164 164 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -737.049650376594 -736.901649876410 0.148000500184 -737.245148785076 -0.343498908666 -737.287752009618 -0.042603224541 -737.313147141178 -0.025395131560 -737.321037643448 -0.007890502270 -737.321828777987 -0.000791134538 -737.321846638935 -0.000017860949 -737.321852490960 -0.000005852025 -737.321816197272 0.000036293688 -737.321815759520 0.000000437752 -737.321816392854 -0.000000633333 -737.321816385410 0.000000007444 -737.321816402000 -0.000000016590 -737.321816403290 -0.000000001290 -737.321816403330 -0.000000000040 -737.321816403338 -0.000000000008 -737.321816403 17 7.346417399701e+02 -3.538972022275e+03 1.159738058494e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 402653184 MDV= 301777593 LenX= 301777593 LenY= 301748928 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.31518499e-01 -1.83211060e+00 -9.94158310e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.002879898 0.015297948 -0.000005412 0.015359276 -0.005830309 0.000001494 0.022499526 0.061249450 0.000019786 -0.001240202 0.000577490 -0.000007224 -0.012084014 0.015495440 0.000006084 0.008519275 0.002182000 -0.000007955 0.004546568 -0.015561360 0.000006080 -0.011833977 0.009931804 -0.000001319 -0.005798884 0.006307242 -0.000000690 -0.019945601 -0.002656620 -0.000002485 -0.000188197 -0.008243715 -0.000000533 0.004539117 0.005140571 -0.000001201 0.005316177 -0.009932975 -0.000001258 0.018429670 0.004937287 -0.000000686 -0.024828696 -0.061629818 -0.000007407 -0.001297798 -0.001490329 0.000000684 0.003548237 -0.002810112 0.000001536 0.005927852 0.005117362 -0.000754671 0.005927342 0.005117614 0.000758464 -0.003110467 -0.003918407 -0.000000015 -0.005900773 -0.004599195 0.000002938 -0.002194898 -0.004743620 -0.000002190 -0.000866108 0.007321870 0.000004414 -0.002443527 -0.017259619 -0.000008432 0.061629818 0.012829275 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -737.329757195061 -737.329784253583 -0.000027058522 -737.329778301295 0.000005952288 -737.329807297489 -0.000028996194 -737.329808746122 -0.000001448633 -737.329808798396 -0.000000052274 -737.329808812096 -0.000000013700 -737.329808814435 -0.000000002339 -737.329808814599 -0.000000000164 -737.329808814622 -0.000000000023 -737.329808814621 0.000000000001 -737.329808815 11 7.340534687624e+02 -3.519459376730e+03 1.150307377412e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 402653184 MDV= 301777593 LenX= 301777593 LenY= 301748928 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= 14196 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 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 -18.815683 -18.811796 -18.729238 -14.064772 -14.043166 -14.025150 -10.033211 -10.019989 -9.974518 -9.972676 -9.943172 -9.925708 -9.919735 -9.916354 -9.911297 -1.031438 -0.971653 -0.948387 -0.922757 -0.838092 -0.796653 -0.767152 -0.703262 -0.690586 -0.635533 -0.598275 -0.570768 -0.558748 -0.553369 -0.516873 -0.496651 -0.476865 -0.465956 -0.463323 -0.445957 -0.441865 -0.400833 -0.400058 -0.388172 -0.369508 -0.363794 -0.352808 -0.346247 -0.336671 -0.319323 -0.318283 -0.313347 -0.287416 -0.236613 -0.236345 -0.229290 -0.212064 -0.207979 -0.179212 -0.077028 -0.037848 0.000878 0.018079 0.020935 0.024424 0.049564 0.065836 0.071348 0.096022 0.101417 0.105618 0.106938 0.125362 0.133719 0.150162 0.153759 0.176440 0.187684 0.194500 0.197830 0.224263 0.231167 0.239451 0.242774 0.253848 0.255701 0.263654 0.282116 0.291663 0.298246 0.302823 0.314372 0.330265 0.336178 0.346170 0.355561 0.364621 0.375304 0.381224 0.383447 0.396936 0.404116 0.419628 0.421164 0.423910 0.438189 0.442673 0.449047 0.466638 0.471288 0.495536 0.504945 0.514375 0.542151 0.551143 0.564372 0.593866 0.605311 0.607837 0.615665 0.642096 0.667775 0.687998 0.746747 0.750422 0.755020 0.784056 0.787756 0.795594 0.809379 0.816945 0.827714 0.831693 0.845568 0.912128 0.922030 0.940674 0.945071 0.961363 0.980314 1.006731 1.041123 1.052986 1.072043 1.078657 1.088265 1.137599 1.156232 1.203851 1.221310 1.280054 1.326619 1.370658 1.419686 1.533653 1.652468 1.737857 1.753768 22.260111 22.342792 22.451127 22.505183 22.556967 22.581070 22.654043 22.705235 22.769711 31.403482 31.434752 31.528697 41.525402 41.539200 41.543055 29.116398 29.116336 29.117795 22.045943 22.046756 22.046676 15.961391 15.959684 15.954177 15.953790 15.953950 15.955351 15.955092 15.955546 15.953838 2.309610 2.220736 2.816665 2.334317 2.111010 1.619870 1.948397 1.774015 1.716007 1.732683 1.851989 1.625600 1.824951 1.644511 1.549179 1.479254 1.605766 1.500002 1.190509 1.712272 1.575357 1.354848 1.260679 1.607144 1.853211 1.083096 2.306111 1.727374 1.437254 2.517502 2.025099 1.736173 1.441839 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57.402519 57.391264 57.400461 57.382660 80.091125 80.076638 80.048364 105.844663 105.840294 105.846449 7.340534687624D+02 PT689.900S 2017-12-10T00:13:45.000+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 O O O N N N C C C C C C C C C H H H H H H H H H -0.248006 -0.245819 -0.206516 0.056429 -0.411607 -0.656649 0.211142 0.166730 -0.490799 0.509794 -0.339822 -0.218610 -0.406149 -0.402471 0.296747 0.306465 0.254446 0.239879 0.239883 0.226668 0.212677 0.268014 0.341574 0.295998 0.00000 -14.02515 -10.03321 -10.01999 -9.97452 -9.97268 -9.94317 -9.92571 -9.91974 -9.91635 -9.91130 -1.03144 -0.97165 -0.94839 -0.92276 -0.83809 -0.79665 -0.76715 -0.70326 -0.69059 -0.63553 -0.59827 -0.57077 -0.55875 -0.55337 -0.51687 -0.49665 -0.47687 -0.46596 -0.46332 -0.44596 -0.44186 -0.40083 -0.40006 -0.38817 -0.36951 -0.36379 -0.35281 -0.34625 -0.33667 -0.31932 -0.31828 -0.31335 -0.28742 -0.23661 -0.23634 -0.22929 -0.21206 -0.20798 -0.17921 -0.07703 -0.03785 0.00088 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13241 0.85925 0.95437 0.90894 0.96271 1.10984 1.33341 0.17715 0.35281 0.47250 1.13242 0.85925 0.95440 0.90859 1.08669 0.99088 1.32755 0.32535 0.20409 0.47185 1.13253 0.85919 0.97768 0.83962 1.29279 1.02446 1.06306 0.44452 0.22307 0.39008 1.15988 0.83013 0.89973 0.77850 0.83304 1.16873 0.86581 -0.06244 0.21485 0.26297 1.15917 0.83118 0.83277 0.70105 0.90897 0.97157 1.21505 0.12255 0.16502 0.48619 1.15908 0.83140 0.82033 0.72168 0.95580 0.97926 1.21641 0.20695 0.18948 0.56886 1.17439 0.81391 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-0.261072 -0.247001 0.048804 -0.393512 -0.649255 0.220726 0.171866 -0.487308 0.508194 -0.330985 -0.201718 -0.398470 -0.390936 0.304198 0.304188 0.251209 0.238718 0.238725 0.225638 0.202196 0.263160 0.346063 0.299977 0.00000 -4.97777770e-01 -2.05161565e+00 -3.91928723e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2652 -5.2147 -0.0010 5.3660 -53.7332 -82.4056 -89.8262 25.1180 0.0107 0.0020 21.5885 -7.0839 -14.5046 25.1180 0.0107 0.0020 -164.1314 -30.0708 0.0647 23.4701 -34.5733 -0.0492 11.7199 9.7614 0.0155 -0.0056 -3879.2669 -800.9919 -95.7585 453.6767 0.5497 17.6626 -0.0015 -0.0106 -0.0185 -962.6639 -972.4934 -160.3728 0.0112 0.0007 -1.2293 0 -737.3298088 3.858E-9 1.982E-4 16.0504905,-5.2666989,-10.7837916,18.6746094,0.0079567,0.0015209 C01 [X(C9H9N3O3)] -0.4977778 -2.0516156 -0.0003919 @ 0.000330948 -0.000014532 0.000000055 -0.000182274 -0.000123907 -0.000000032 -0.000170340 0.000112673 0.000060602 0.000374685 0.000408684 0.000010413 -0.000512804 -0.000221222 0.000029728 -0.000111350 -0.000305927 0.000035018 -0.000060022 0.000041051 -0.000000094 0.000362879 0.000141725 -0.000000365 -0.000192938 -0.000088105 0.000000342 0.000029695 0.000386009 -0.000003110 -0.000152491 -0.000277516 0.000000622 -0.000100907 0.000307272 0.000000109 0.000206376 -0.000058839 -0.000000660 -0.000530154 -0.000410190 0.000002799 0.000790113 -0.000109681 -0.000152077 0.000066086 0.000038831 -0.000000369 0.000016159 0.000097569 0.000000042 -0.000149796 -0.000136751 0.000016947 -0.000149848 -0.000136726 -0.000016848 -0.000047776 0.000053280 -0.000000117 0.000096491 0.000086114 0.000000045 0.000097406 0.000069517 0.000005395 0.000123380 0.000006789 0.000005409 -0.000133521 0.000133883 0.000006150 198.11459999999994 AuxInfo=1/0/N:13,11,9,14,12,10,8,7,15,6,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,11.2,13.1/rA:24OOO1N2NNC3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;s4;;s1;s2s7;s7;s9;s8;s1s2;s10s11;s4s10;s3s5s6;s9;s11;s12;s12;s13;s14;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000225449 EM64L-G09RevD.01 10-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H9N3O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 198.11459999999994 0 1 AuxInfo=1/0/N:13,11,9,14,12,10,8,7,15,6,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,11.2,13.1/rA:24OOO1N2NNC3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;s4;;s1;s2s7;s7;s9;s8;s1s2;s10s11;s4s10;s3s5s6;s9;s11;s12;s12;s13;s14;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32282.inp" -scrdir="/scratch/" chk=000225449-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 000225449 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 2 2 2 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 (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| 0.000794 0.000196 0.007148 0.002906 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.992626e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 897.7686961782 168 396 168 54 54 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.11459999999994 AuxInfo=1/0/N:13,11,9,14,12,10,8,7,15,6,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,11.2,13.1/rA:24OOO1N2NNC3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;s4;;s1;s2s7;s7;s9;s8;s1s2;s10s11;s4s10;s3s5s6;s9;s11;s12;s12;s13;s14;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.403442 0.000000 6.960661 8.661119 0.000000 5.306083 6.425767 2.818445 0.000000 6.670035 7.775760 2.368669 1.376317 0.000000 8.716846 10.041665 2.334273 3.623108 2.340481 0.000000 1.417610 2.327695 6.341993 4.262181 5.637118 7.827480 0.000000 2.323533 1.414279 7.476996 5.092693 6.420969 8.715786 1.416136 0.000000 2.516107 3.647464 5.031506 2.877984 4.254142 6.440036 1.389020 2.458717 0.000000 3.766642 4.198214 5.109111 2.425029 3.674522 6.004649 2.405821 2.798431 1.434293 0.000000 3.647726 2.521366 7.568211 4.905858 6.106293 8.446624 2.456746 1.395963 2.896231 2.484021 0.000000 1.485059 1.490263 8.401674 6.552865 7.929077 10.065424 2.316360 2.313585 3.677519 4.666619 3.683362 0.000000 4.183538 3.755312 6.469571 3.698248 4.796705 7.131070 2.781032 2.397673 2.478341 1.422396 1.420084 4.654086 0.000000 5.027106 5.663939 4.132504 1.317622 2.308288 4.646503 3.760374 4.263919 2.518993 1.466054 3.808642 6.066342 2.489890 0.000000 7.340606 8.755860 1.255221 2.419219 1.420333 1.397247 6.502280 7.466148 5.123034 4.844234 7.323699 8.709188 6.083108 3.609367 0.000000 2.854141 4.513356 4.184914 2.568113 3.883550 5.863290 2.186245 3.462612 1.092514 2.195354 3.988640 4.240899 3.465903 2.745088 4.486895 0.000000 4.498904 2.835407 8.588282 5.868320 6.997736 9.332125 3.452085 2.176099 3.988823 3.479563 1.092633 4.226927 2.201209 4.690201 8.271315 5.081259 0.000000 2.121280 2.122190 8.919643 7.172265 8.537658 10.634788 3.046246 3.042144 4.344545 5.350446 4.348694 1.103758 5.337450 6.724947 9.274173 4.833260 4.816101 0.000000 2.121275 2.122187 8.919725 7.172468 8.537880 10.634855 3.046379 3.042277 4.344709 5.350641 4.348858 1.103754 5.337645 6.725152 9.274380 4.833408 4.816246 1.839375 0.000000 5.278921 4.674054 6.823478 4.005847 4.863790 7.125986 3.877283 3.392958 3.466361 2.179976 2.172832 5.690953 1.096327 2.691494 6.244232 4.364344 2.524955 6.353965 6.354169 0.000000 5.948457 6.256121 4.769271 2.129926 2.571580 4.754184 4.604872 4.842949 3.494546 2.199486 4.084380 6.854782 2.665265 1.110647 3.989271 3.842080 4.775186 7.518053 7.518270 2.392170 0.000000 7.342228 8.191506 3.272714 2.097941 1.031947 2.494570 6.193078 6.795218 4.850300 3.996787 6.273266 8.508902 4.884292 2.532055 2.129701 4.663359 7.055950 9.135803 9.136025 4.716777 2.324670 0.000000 9.345670 10.817866 2.542255 4.457755 3.264973 1.016728 8.556672 9.526862 7.181589 6.874892 9.341780 10.739919 8.057570 5.567691 2.062513 6.502148 10.257277 11.283712 11.283676 8.103141 5.745749 3.508582 0.000000 9.199542 10.320015 3.263778 3.933166 2.558302 1.018019 8.195133 8.950226 6.810863 6.170014 8.523984 10.482878 7.149946 4.732224 2.144926 6.373503 9.330637 11.075172 11.075215 6.988363 4.598619 2.278730 1.753007 0.000000 C9H9N3O3 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 0 198.11459999999994 AuxInfo=1/0/N:13,11,9,14,12,10,8,7,15,6,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,11.2,13.1/rA:24OOO1N2NNC3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;s4;;s1;s2s7;s7;s9;s8;s1s2;s10s11;s4s10;s3s5s6;s9;s11;s12;s12;s13;s14;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.7231844 0.2233770 0.1980076 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= 5886 NPrTT= 30723 LenC2= 5074 LenP2D= 17159. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 5.10D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 164 164 164 164 164 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -737.065662096096 -736.854367380944 0.211294715152 -737.239495440388 -0.385128059445 -737.303759914403 -0.064264474015 -737.318856437089 -0.015096522686 -737.328687653110 -0.009831216020 -737.329712831239 -0.001025178129 -737.329755813194 -0.000042981955 -737.329772242127 -0.000016428933 -737.329807275912 -0.000035033785 -737.329806130781 0.000001145131 -737.329807573076 -0.000001442295 -737.329807565976 0.000000007100 -737.329807588793 -0.000000022817 -737.329807589627 -0.000000000834 -737.329807589656 -0.000000000030 -737.329807589697 -0.000000000040 -737.329807589684 0.000000000013 -737.329807590 18 7.340535216398e+02 -3.519459449052e+03 1.150307423645e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289188. IVT= 105562 IEndB= 105562 NGot= 939524096 MDV= 838648229 LenX= 838648229 LenY= 838619564 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103190913. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 8.21D-15 1.33D-09 XBig12= 8.93D+02 2.64D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.21D-15 1.33D-09 XBig12= 3.54D+02 4.61D+00. 72 vectors produced by pass 2 Test12= 8.21D-15 1.33D-09 XBig12= 1.37D+00 1.23D-01. 72 vectors produced by pass 3 Test12= 8.21D-15 1.33D-09 XBig12= 1.41D-03 3.61D-03. 58 vectors produced by pass 4 Test12= 8.21D-15 1.33D-09 XBig12= 2.36D-07 8.06D-05. 14 vectors produced by pass 5 Test12= 8.21D-15 1.33D-09 XBig12= 1.66D-11 4.79D-07. 2 vectors produced by pass 6 Test12= 8.21D-15 1.33D-09 XBig12= 1.14D-15 4.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.08D-14 Solved reduced A of dimension 362 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.137 2.129 136.101 -0.002 -0.004 55.140 510.485 -19.126 301.153 0.009 -0.007 80.461 (Enter /mnt/data/applications/G09/g09/l716.exe) PT923.400S 2017-12-10T00:17:52.000+01:00 -18.81568 -18.81180 -18.72924 -14.06477 -14.04317 -14.02515 -10.03321 -10.01999 -9.97451 -9.97267 -9.94317 -9.92571 -9.91973 -9.91635 -9.91129 -1.03144 -0.97165 -0.94839 -0.92276 -0.83809 -0.79665 -0.76715 -0.70326 -0.69058 -0.63553 -0.59827 -0.57077 -0.55875 -0.55337 -0.51687 -0.49665 -0.47686 -0.46595 -0.46332 -0.44596 -0.44186 -0.40083 -0.40006 -0.38817 -0.36951 -0.36379 -0.35281 -0.34625 -0.33667 -0.31932 -0.31828 -0.31335 -0.28742 -0.23661 -0.23634 -0.22929 -0.21206 -0.20798 -0.17921 -0.07703 -0.03785 0.00088 0.01808 0.02094 0.02442 0.04956 0.06584 0.07135 0.09602 0.10142 0.10562 0.10694 0.12537 0.13372 0.15016 0.15376 0.17644 0.18769 0.19450 0.19783 0.22427 0.23117 0.23945 0.24278 0.25385 0.25571 0.26366 0.28212 0.29167 0.29826 0.30282 0.31439 0.33028 0.33619 0.34617 0.35557 0.36463 0.37530 0.38123 0.38345 0.39694 0.40413 0.41963 0.42117 0.42393 0.43820 0.44268 0.44905 0.46664 0.47129 0.49554 0.50494 0.51437 0.54215 0.55114 0.56438 0.59386 0.60531 0.60784 0.61567 0.64210 0.66777 0.68800 0.74674 0.75042 0.75501 0.78406 0.78776 0.79560 0.80938 0.81694 0.82771 0.83169 0.84556 0.91213 0.92203 0.94068 0.94507 0.96136 0.98032 1.00674 1.04112 1.05299 1.07204 1.07866 1.08827 1.13763 1.15623 1.20385 1.22131 1.28007 1.32662 1.37066 1.41969 1.53365 1.65247 1.73786 1.75377 22.26011 22.34279 22.45113 22.50519 22.55697 22.58107 22.65404 22.70524 22.76971 31.40348 31.43475 31.52870 41.52540 41.53920 41.54306 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O N N N C C C C C C C C C H H H H H H H H H -0.263401 -0.261067 -0.246987 0.048816 -0.393524 -0.649248 0.220743 0.171860 -0.487339 0.508198 -0.330968 -0.201770 -0.398437 -0.390953 0.304178 0.304182 0.251205 0.238731 0.238737 0.225637 0.202206 0.263164 0.346061 0.299974 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 O O O N N N C C C C C C C C C -0.263401 -0.261067 -0.246987 0.048816 -0.130360 -0.003212 0.220743 0.171860 -0.183157 0.508198 -0.079763 0.275698 -0.172800 -0.188746 0.304178 0.00000 5.43121138e-01 2.04005197e+00 -3.92375224e-04 2.70136718e+02 2.12855569e+00 1.36100961e+02 -1.78392920e-03 -3.66524555e-03 5.51396521e+01 -33.8391 -5.9008 -4.8674 -0.0005 -0.0003 0.0008 5.1719 25.6550 51.3258 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -33.7796 25.6454 51.3116 55.5226 121.3026 165.0267 185.6139 213.7487 247.7489 255.4717 340.4830 362.3127 368.7910 436.8141 437.1640 478.4085 486.4056 560.6944 577.0275 611.5184 613.7264 664.9458 680.9632 706.6132 722.5203 763.8778 787.2716 806.8221 841.6617 905.5395 910.5897 922.4490 940.2602 955.9683 981.8689 1040.1562 1061.1772 1064.9911 1109.0880 1119.5033 1143.4800 1194.6737 1255.6249 1261.5815 1288.9199 1342.5627 1366.2141 1396.5844 1455.0095 1473.7057 1487.2056 1514.8895 1581.4230 1604.8944 1608.8683 1624.7661 1684.4942 2958.6691 3012.5770 3089.6954 3134.2786 3181.6899 3185.6333 3360.8323 3537.6532 3695.4197 2.3533 4.3517 5.9162 6.9706 5.6691 2.2411 6.6938 6.0399 4.3917 6.8961 1.6865 6.6669 4.4295 4.1190 3.1991 4.9747 1.1228 5.0472 1.2605 6.6836 4.1651 6.5388 9.5974 8.6172 4.3570 6.7842 5.5129 1.3567 10.6050 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