Gaussian 09 GINC-KIMIK2075 CBGUSER 000193672 EM64L-G09RevD.01 22-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 166.11249999999995 0 1 AuxInfo=1/0/N:13,12,8,10,9,11,5,7,4,6,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:24OONC3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;s3;s4;s1s4;s2s6;s5;s5;s7s8;s3s9;s1;s2;s3;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18304.inp" -scrdir="/scratch/" chk=000193672.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 000193672 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 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 3 3 4 4 5 5 6 7 8 8 9 9 10 11 12 12 12 13 13 13 6 12 7 13 4 11 14 5 6 8 9 7 10 10 15 11 16 17 18 19 20 21 22 23 24 1.3919 1.455 1.3719 1.4505 1.3967 1.4147 1.0011 1.4345 1.4194 1.4114 1.4391 1.3947 1.4333 1.3769 1.0891 1.3831 1.0712 1.0891 1.0749 1.0948 1.0935 1.0922 1.0958 1.0927 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 4 4 11 3 3 5 4 4 8 1 1 4 2 2 6 5 5 10 5 5 11 7 7 8 3 3 9 1 1 1 19 19 20 2 2 2 22 22 23 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 13 11 14 14 5 6 6 8 9 9 4 7 7 6 10 10 10 15 15 11 16 16 8 17 17 9 18 18 19 20 21 20 21 21 22 23 24 23 24 24 112.9247 118.3762 108.1968 125.2742 126.2882 107.9123 130.529 121.5586 119.4093 106.8512 133.7361 119.5552 123.1258 117.1931 127.7367 110.8455 121.4169 119.3406 119.5645 121.0936 107.752 125.1008 127.147 121.0512 117.261 121.6878 109.2829 121.1566 129.5595 102.2608 110.1834 110.3925 111.5395 111.4861 110.6971 101.917 109.213 110.9175 111.7803 111.8124 110.8617 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 13 13 7 7 7 11 11 14 14 4 4 14 14 3 3 6 6 3 3 5 5 4 4 9 9 4 4 8 8 1 1 4 4 2 2 6 6 5 5 15 15 5 5 16 16 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 6 6 12 12 12 7 7 13 13 13 4 4 4 4 11 11 11 11 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 4 7 19 20 21 6 10 22 23 24 5 6 5 6 9 18 9 18 8 9 8 9 1 7 1 7 10 15 10 15 11 16 11 16 2 10 2 10 8 17 8 17 7 17 7 17 3 18 3 18 83.0147 -101.1816 -179.7585 61.5445 -61.0291 -6.9893 172.6598 -165.0012 76.6306 -45.8438 -0.4663 179.6683 -175.1132 5.0214 0.7103 -179.6076 175.2882 -5.0297 179.4825 0.0667 -0.6376 179.9467 -2.2455 -178.2949 177.9048 1.8553 -0.7574 179.6563 178.4687 -1.1176 0.3662 -179.7563 -178.9293 0.9482 1.9793 -177.6364 177.8756 -1.7401 -179.2683 0.7205 0.4065 -179.6047 0.8819 -179.1064 -179.5382 0.4735 -0.6614 179.6915 179.4644 -0.1827 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 144 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= 5050 NPrTT= 25957 LenC2= 4791 LenP2D= 16777. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 3.29D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00416 0.00589 0.01082 0.01532 0.01701 0.01734 0.01817 0.01863 0.01919 0.02014 0.02045 0.02109 0.02180 0.02588 0.02707 0.03360 0.04158 0.09999 0.10136 0.10635 0.10904 0.13919 0.15798 0.15956 0.15996 0.16001 0.16009 0.16049 0.16136 0.16376 0.16846 0.17243 0.21395 0.22326 0.22595 0.24088 0.24193 0.24624 0.25773 0.28204 0.30413 0.34089 0.34163 0.34247 0.34317 0.34540 0.34800 0.34920 0.34936 0.35603 0.36580 0.37026 0.37271 0.38738 0.39527 0.39958 0.42075 0.42561 0.43876 0.44187 0.46065 0.47314 0.47572 0.48653 0.48816 0.51960 RFO step: Lambda=-1.26351897D-07. 1 2 0.00095606 0.00000044 0.00000033 0.00000010 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 A40 A41 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 2.67826 2.80390 2.68783 2.79788 2.63480 2.65244 1.92279 2.71764 2.66890 2.68799 2.74079 2.67560 2.69383 2.65827 2.06887 2.63591 2.05702 2.06899 2.05699 2.08037 2.08610 2.09120 2.08089 2.09030 2.09145 2.00007 1.98343 1.90062 2.16563 2.21649 1.88469 2.25470 2.14374 2.07126 1.85874 2.35311 2.06036 2.17651 2.04547 2.11296 2.06119 2.10856 2.07498 2.10847 2.09972 1.87446 2.21344 2.19528 2.12135 2.04465 2.11718 1.90625 2.11091 2.26602 1.83948 1.93208 1.92159 1.93442 1.92207 1.91326 1.84351 1.93766 1.92346 1.92639 1.91884 1.91311 2.13816 -1.04903 3.10538 1.01284 -1.10544 -1.19863 1.97588 3.12540 1.03706 -1.08598 -0.00380 -3.13371 -3.11528 0.03799 0.00496 -3.13590 3.11533 -0.02553 -3.12928 0.00128 0.00154 3.13210 -0.02132 -3.12077 3.13349 0.03404 -0.02344 3.12481 3.13307 -0.00186 0.00171 -3.14128 3.12965 -0.01333 0.03093 3.13872 3.12728 -0.04812 3.13652 -0.00932 0.02775 -3.11808 0.00936 -3.12782 -3.13886 0.00715 -0.00407 3.13671 3.13889 -0.00351 0.00003 0.00005 -0.00005 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00003 0.00001 -0.00002 -0.00006 0.00008 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00001 0.00003 0.00006 -0.00001 -0.00002 0.00003 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00006 0.00004 -0.00002 0.00005 -0.00002 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00003 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00003 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00004 -0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00003 0.00002 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00011 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00002 0.00003 -0.00004 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00003 0.00006 0.00002 -0.00003 0.00000 -0.00001 -0.00004 -0.00001 0.00001 -0.00001 -0.00004 0.00004 0.00000 0.00000 0.00025 -0.00007 -0.00012 -0.00006 0.00040 0.00042 0.00010 0.00015 0.00014 -0.00019 -0.00013 -0.00008 -0.00002 0.00007 0.00005 -0.00004 -0.00006 0.00012 0.00024 0.00007 0.00018 0.00012 -0.00011 0.00019 -0.00004 -0.00005 0.00004 -0.00020 -0.00012 -0.00020 -0.00004 -0.00005 0.00010 -0.00023 -0.00025 0.00003 0.00000 -0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00004 -0.00008 -0.00005 0.00008 0.00010 -0.00007 -0.00005 0.00013 0.00016 -0.00007 -0.00009 0.00004 -0.00006 0.00000 0.00004 0.00007 0.00004 -0.00007 -0.00011 0.00016 -0.00007 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00004 -0.00008 -0.00009 -0.00002 0.00004 0.00002 0.00045 0.00019 -0.00002 -0.00021 0.00025 0.00001 0.00003 -0.00005 -0.00006 -0.00005 0.00011 -0.00014 0.00000 0.00012 0.00001 0.00007 -0.00009 0.00008 -0.00005 -0.00003 0.00005 0.00002 -0.00008 0.00000 0.00001 -0.00001 0.00000 0.00021 -0.00021 -0.00003 -0.00003 0.00001 -0.00011 -0.00002 0.00017 0.00004 -0.00003 0.00008 0.00021 -0.00016 -0.00013 0.00106 0.00031 -0.00089 -0.00072 -0.00092 -0.00020 0.00000 0.00088 0.00062 0.00075 -0.00037 0.00034 -0.00079 -0.00009 -0.00003 0.00025 0.00040 0.00068 0.00051 0.00061 -0.00013 -0.00004 -0.00132 -0.00062 -0.00052 0.00018 -0.00002 0.00020 -0.00014 0.00008 -0.00062 -0.00061 -0.00051 -0.00050 0.00089 0.00069 0.00014 -0.00007 -0.00029 -0.00033 -0.00009 -0.00013 0.00013 0.00018 -0.00009 -0.00004 0.00041 0.00009 0.00040 0.00009 0.00011 0.00014 -0.00006 -0.00010 0.00003 -0.00006 0.00000 0.00002 0.00005 0.00003 -0.00006 -0.00010 0.00013 -0.00006 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00005 -0.00008 -0.00001 0.00004 0.00001 0.00034 0.00019 -0.00002 -0.00019 0.00022 0.00002 0.00000 -0.00002 -0.00006 -0.00004 0.00011 -0.00013 0.00001 0.00010 0.00004 0.00004 -0.00008 0.00007 -0.00003 -0.00004 0.00005 0.00003 -0.00007 0.00000 0.00001 -0.00001 0.00000 0.00018 -0.00018 0.00003 -0.00001 -0.00002 -0.00011 -0.00003 0.00013 0.00003 -0.00002 0.00007 0.00017 -0.00012 -0.00012 0.00106 0.00056 -0.00096 -0.00084 -0.00099 0.00020 0.00042 0.00098 0.00077 0.00089 -0.00056 0.00020 -0.00087 -0.00011 0.00004 0.00030 0.00036 0.00062 0.00064 0.00084 -0.00007 0.00014 -0.00119 -0.00073 -0.00033 0.00013 -0.00007 0.00024 -0.00035 -0.00003 -0.00081 -0.00066 -0.00056 -0.00040 0.00066 0.00044 0.00016 -0.00006 -0.00029 -0.00037 -0.00007 -0.00015 0.00014 0.00022 -0.00017 -0.00009 0.00049 0.00020 0.00033 0.00004 2.67838 2.80404 2.68778 2.79779 2.63483 2.65238 1.92279 2.71766 2.66895 2.68802 2.74072 2.67549 2.69396 2.65821 2.06889 2.63590 2.05703 2.06898 2.05698 2.08041 2.08605 2.09112 2.08088 2.09034 2.09146 2.00041 1.98363 1.90060 2.16544 2.21671 1.88471 2.25470 2.14371 2.07120 1.85870 2.35322 2.06023 2.17652 2.04557 2.11300 2.06122 2.10848 2.07505 2.10844 2.09968 1.87451 2.21346 2.19521 2.12135 2.04466 2.11717 1.90625 2.11109 2.26585 1.83952 1.93208 1.92157 1.93431 1.92204 1.91339 1.84355 1.93764 1.92353 1.92655 1.91871 1.91299 2.13922 -1.04847 3.10442 1.01199 -1.10643 -1.19843 1.97630 3.12638 1.03783 -1.08510 -0.00435 -3.13351 -3.11616 0.03788 0.00500 -3.13560 3.11569 -0.02491 -3.12864 0.00212 0.00147 3.13224 -0.02252 -3.12150 3.13316 0.03417 -0.02352 3.12505 3.13272 -0.00190 0.00089 3.14125 3.12909 -0.01374 0.03160 3.13916 3.12744 -0.04818 3.13622 -0.00969 0.02768 -3.11823 0.00950 -3.12760 -3.13903 0.00706 -0.00358 3.13691 3.13923 -0.00347 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000021 0.003400 0.000956 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.225220e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 3 3 4 4 5 5 6 7 8 8 9 9 10 11 12 12 12 13 13 13 6 12 7 13 4 11 14 5 6 8 9 7 10 10 15 11 16 17 18 19 20 21 22 23 24 1.4173 1.4838 1.4223 1.4806 1.3943 1.4036 1.0175 1.4381 1.4123 1.4224 1.4504 1.4159 1.4255 1.4067 1.0948 1.3949 1.0885 1.0949 1.0885 1.1009 1.1039 1.1066 1.1012 1.1061 1.1067 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 6 7 4 4 11 3 3 5 4 4 8 1 1 4 2 2 6 5 5 10 5 5 11 7 7 8 3 3 9 1 1 1 19 19 20 2 2 2 22 22 23 1 2 3 3 3 4 4 4 5 5 5 6 6 6 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0.0|-DE/DX = 0.0|-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 12 12 6 6 6 13 13 7 7 7 11 11 14 14 4 4 14 14 3 3 6 6 3 3 5 5 4 4 9 9 4 4 8 8 1 1 4 4 2 2 6 6 5 5 15 15 5 5 16 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 6 6 12 12 12 7 7 13 13 13 4 4 4 4 11 11 11 11 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 4 7 19 20 21 6 10 22 23 24 5 6 5 6 9 18 9 18 8 9 8 9 1 7 1 7 10 15 10 15 11 16 11 16 2 10 2 10 8 17 8 17 7 17 7 17 3 18 3 122.5077 -60.105 177.9253 58.0312 -63.337 -68.6763 113.2096 179.0722 59.4192 -62.2222 -0.2175 -179.5483 -178.4926 2.1765 0.2842 -179.674 178.4955 -1.4627 -179.2945 0.0732 0.0882 179.4559 -1.2218 -178.8071 179.5356 1.9502 -1.3433 179.0384 179.5115 -0.1068 0.0978 180.0182 179.3156 -0.764 1.7723 179.8353 179.18 -2.7571 179.7093 -0.5338 1.5902 -178.6529 0.5362 -179.2106 -179.8436 0.4096 -0.2332 179.7202 179.8454 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 166.11249999999995 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0 0 0 0 0 0 0 166.11249999999995 AuxInfo=1/0/N:13,12,8,10,9,11,5,7,4,6,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:24OONC3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;s3;s4;s1s4;s2s6;s5;s5;s7s8;s3s9;s1;s2;s3;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.957409 0.000000 2.964702 4.993716 0.000000 2.426072 3.733181 1.394277 0.000000 3.770708 4.260998 2.291373 1.438111 0.000000 1.417275 2.471024 2.535152 1.412322 2.502985 0.000000 2.509647 1.422340 3.757801 2.413961 2.839815 1.415864 0.000000 4.302335 3.746498 3.624112 2.460600 1.422422 2.886917 2.471644 0.000000 4.719456 5.677384 2.281404 2.314383 1.450362 3.672124 4.255929 2.652428 0.000000 3.798609 2.442332 4.168530 2.792359 2.436255 2.470712 1.425513 1.406697 3.856289 0.000000 4.326475 6.001356 1.403611 2.276359 2.293265 3.658342 4.642903 3.703096 1.394863 4.652869 0.000000 1.483762 3.094539 4.063843 3.530665 4.771167 2.441460 3.111378 5.130502 5.762348 4.437376 5.393669 0.000000 3.200439 1.480576 5.501708 4.382991 5.055402 3.107780 2.429852 4.672467 6.400510 3.462324 6.590659 3.548276 0.000000 2.785840 5.306944 1.017497 2.137587 3.269047 2.868115 4.241772 4.539776 3.265149 4.903801 2.173529 3.817051 5.669375 0.000000 5.397066 4.616989 4.485950 3.463319 2.194753 3.981538 3.461560 1.094799 3.006800 2.175226 4.279571 6.192373 5.545258 5.455365 0.000000 5.791456 6.522134 3.330793 3.371878 2.276133 4.685940 5.105959 3.108492 1.088528 4.464957 2.214958 6.809013 7.278684 4.281640 3.076622 0.000000 4.663268 2.610135 5.263318 3.886119 3.441842 3.438152 2.157590 2.185869 4.807638 1.094860 5.704485 5.137107 3.610184 5.989518 2.528051 5.285010 0.000000 5.125134 7.035030 2.174011 3.302495 3.362670 4.637404 5.700268 4.755768 2.252922 5.740602 1.088511 6.157613 7.569478 2.578572 5.249147 2.728975 6.788330 0.000000 2.068998 3.936754 4.651593 4.348714 5.683703 3.334441 4.088501 6.140857 6.573789 5.459440 6.031275 1.100885 4.068272 4.182926 7.218419 7.645662 6.151495 6.680748 0.000000 2.139658 2.384024 4.814988 4.008821 5.065775 2.718182 2.850453 5.118510 6.236320 4.169570 6.084526 1.103916 2.931610 4.725290 6.131576 7.236095 4.662074 6.944828 1.815222 0.000000 2.134157 3.691271 3.937945 3.533164 4.681940 2.749639 3.478494 5.123265 5.547315 4.609048 5.158166 1.106613 4.440657 3.730520 6.133890 6.553943 5.348460 5.870524 1.809677 1.806565 0.000000 3.996381 2.069521 6.510357 5.400249 6.076297 4.066967 3.331134 5.606080 7.446355 4.304818 7.635428 4.005696 1.101158 6.622296 6.429345 8.318699 4.258945 8.611786 4.392305 3.190978 4.913359 0.000000 2.533579 2.142547 5.030946 4.121789 5.050240 2.855656 2.717774 4.977892 6.272634 3.957407 6.232495 3.032125 1.106140 5.025601 5.951257 7.232099 4.356890 7.129364 3.350943 2.697410 4.045935 1.812236 0.000000 3.863170 2.132825 5.722211 4.576187 5.026659 3.516000 2.726850 4.525310 6.343570 3.397796 6.664383 4.484965 1.106747 5.998477 5.280421 7.131525 3.435648 7.650847 5.029744 3.965623 5.338033 1.807964 1.808395 0.000000 1.3981738 0.6422795 0.4752190 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= 150 150 150 150 150 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 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 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 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 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= 5050 NPrTT= 25957 LenC2= 4784 LenP2D= 16671. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 3.39D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 150 150 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -591.870215572066 -591.908052128792 -0.037836556726 -592.008677841041 -0.100625712249 -591.723851868608 0.284825972433 -592.026809175097 -0.302957306490 -592.056092408388 -0.029283233291 -592.056207296668 -0.000114888280 -592.056217636580 -0.000010339912 -592.056220086094 -0.000002449514 -592.056312571218 -0.000092485125 -592.056312759749 -0.000000188531 -592.056312717213 0.000000042536 -592.056312851387 -0.000000134173 -592.056312854948 -0.000000003561 -592.056312855094 -0.000000000146 -592.056312855105 -0.000000000011 -592.056312855112 -0.000000000007 -592.056312855 17 5.898233046927e+02 -2.957575113517e+03 9.878221550574e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 402653184 MDV= 334952445 LenX= 334952445 LenY= 334928900 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.36390951e-01 1.29584638e+00 3.23843093e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.002930819 0.011082729 -0.009534742 0.011821559 -0.002935177 0.001737798 -0.004618834 -0.019418592 0.002497749 0.000764089 -0.005997495 0.001539775 -0.001586255 0.009787544 -0.000523530 -0.017843676 -0.005612682 -0.006550218 -0.008428608 -0.024006344 0.002420383 -0.013823635 -0.006420554 -0.000124952 0.005192311 0.000696242 0.000267640 0.007100498 0.003907761 0.000983966 0.006146636 0.005499877 0.000576247 0.005808729 0.007963768 -0.008342224 0.009611763 -0.007191332 -0.004793634 0.002470897 0.014147429 -0.003284020 -0.000838560 -0.004401858 0.000189467 -0.010956623 -0.007052850 -0.000426879 0.002954296 -0.001529250 0.000334437 -0.007518037 0.006013255 -0.001665727 0.000865613 0.007236536 0.007038513 0.003124312 -0.001199937 0.008745668 -0.007581565 0.003242583 0.006185212 0.006895607 0.005385488 0.000349865 0.004570755 0.007843251 0.004080214 0.002937911 0.002959608 -0.001701009 0.024006344 0.007165660 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -592.069340793699 -592.069357236475 -0.000016442776 -592.069356199220 0.000001037255 -592.069357546984 -0.000001347764 -592.069357553339 -0.000000006355 -592.069357563328 -0.000000009989 -592.069357563819 -0.000000000491 -592.069357563853 -0.000000000034 -592.069357563848 0.000000000004 -592.069357564 9 5.892197211302e+02 -2.938834148215e+03 9.789155138135e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 402653184 MDV= 334952445 LenX= 334952445 LenY= 334928900 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= 11628 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 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 -18.784673 -18.772734 -14.040658 -9.954881 -9.948799 -9.939809 -9.935318 -9.934486 -9.932211 -9.902034 -9.898085 -9.894596 -9.890625 -0.959839 -0.938309 -0.893802 -0.759404 -0.707620 -0.672538 -0.655821 -0.628383 -0.606888 -0.558566 -0.531493 -0.523503 -0.489481 -0.450026 -0.448947 -0.414702 -0.408893 -0.404637 -0.394560 -0.384417 -0.378486 -0.373870 -0.366818 -0.362226 -0.326608 -0.324343 -0.304189 -0.296308 -0.274295 -0.254700 -0.221413 -0.215631 -0.192208 -0.171888 -0.038851 -0.007140 0.020823 0.033279 0.057313 0.072640 0.098577 0.109297 0.117663 0.128694 0.129233 0.137755 0.153296 0.159405 0.163093 0.168599 0.176625 0.178974 0.182704 0.195251 0.200007 0.221175 0.230868 0.233172 0.246471 0.255586 0.264665 0.279583 0.288074 0.297135 0.301562 0.319169 0.328259 0.339655 0.347331 0.354055 0.362774 0.365032 0.376468 0.381502 0.389898 0.411837 0.415738 0.424090 0.433971 0.447470 0.453516 0.463318 0.487124 0.506680 0.537749 0.557414 0.570786 0.579958 0.598476 0.610950 0.635369 0.664863 0.682219 0.695624 0.732787 0.762308 0.812365 0.833017 0.835560 0.844240 0.857793 0.884571 0.899214 0.925683 0.926839 0.971105 0.978147 0.989079 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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 H 1S 2S 15 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|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 1.13233 0.85942 0.93988 0.91487 1.28932 1.04760 1.08688 0.42786 0.28375 0.32899 1.13234 0.85941 0.94079 0.91997 0.97611 1.33200 1.11383 0.20505 0.45756 0.37004 1.15912 0.83116 0.82722 0.72348 0.98178 1.00233 1.13908 0.13534 0.17026 0.43512 1.17428 0.81387 0.75387 0.37268 0.88689 0.87435 0.84878 -0.02310 -0.01823 0.20266 1.17432 0.81395 0.75384 0.43297 0.90091 0.90238 0.81858 -0.11443 -0.19821 0.19739 1.17433 0.81396 0.75792 0.31976 0.90657 0.77941 0.87962 0.02340 0.01947 0.20347 1.17440 0.81399 0.76153 0.35433 0.76042 0.93666 0.84419 -0.01420 -0.06427 0.20914 1.17436 0.81410 0.74721 0.55615 0.90280 0.93061 0.78447 0.13788 0.13654 0.24414 1.17430 0.81418 0.74210 0.52775 0.89925 0.90942 0.82994 0.11148 0.12524 0.26213 1.17437 0.81408 0.74838 0.55155 0.91796 0.90671 0.79611 0.07359 0.12276 0.25537 1.17440 0.81425 0.76118 0.44870 0.85207 0.90047 0.82991 0.11000 0.09030 0.24841 1.17438 0.81431 0.74689 0.69712 0.93523 0.94226 0.74707 0.18933 0.18721 0.09425 1.17438 0.81432 0.74650 0.69332 0.86754 0.94370 0.81346 0.15385 0.19094 0.13125 0.48969 0.19030 0.51531 0.24503 0.51272 0.23060 0.51164 0.24521 0.51322 0.23428 0.51432 0.25993 0.50884 0.22894 0.51270 0.26550 0.51433 0.25890 0.51085 0.24448 0.51271 0.26384 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 N C C C C C C C C C C H H H H H H H H H H H -0.310903 -0.307101 -0.404892 0.113945 0.318287 0.122095 0.223816 -0.428264 -0.395777 -0.360879 -0.229688 -0.528050 -0.529255 0.320006 0.239659 0.256684 0.243149 0.252498 0.225750 0.262220 0.221807 0.226770 0.244670 0.223455 0.00000 -1.10874950e-01 8.51115399e-01 -1.53814450e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2818 2.1633 -0.3910 2.2164 -66.0671 -66.5040 -79.1319 -0.6374 0.3025 3.0774 4.5006 4.0637 -8.5643 -0.6374 0.3025 3.0774 7.8445 -7.1011 -44.8451 -8.5394 11.9236 -35.7518 6.6491 7.6069 -8.1667 10.1497 -1735.6885 -829.5947 -307.0216 -72.3854 -148.2461 -70.5218 -41.7580 -185.4326 -36.0558 -426.0144 -398.1073 -199.3615 -11.1748 -31.7375 -20.5746 0 -592.0693576 7.051E-9 3.622E-5 3.3460519,3.0212763,-6.3673282,-0.4738807,0.224875,2.2879743 C01 [X(C10H11N1O2)] -0.1108749 0.8511154 -0.1538145 @ 0.000011317 -0.000010371 -0.000054788 -0.000073468 0.000053747 -0.000035966 -0.000061238 -0.000004327 0.000004368 0.000000547 0.000025732 -0.000085130 -0.000050990 -0.000022133 0.000026368 -0.000003673 -0.000109585 0.000038879 0.000094983 0.000092428 0.000025658 0.000050369 0.000021613 0.000050901 0.000029450 0.000016936 -0.000022547 -0.000068786 -0.000073912 -0.000034376 0.000022055 0.000026447 0.000031336 0.000002595 0.000002364 0.000065187 0.000014966 0.000014143 0.000059204 0.000025030 0.000001618 0.000022871 -0.000009985 -0.000005002 -0.000010279 -0.000000321 0.000000126 -0.000017387 -0.000004876 -0.000001332 -0.000007350 -0.000010280 -0.000022016 -0.000000163 0.000015142 0.000008571 0.000011253 0.000001392 0.000007575 -0.000018266 0.000017742 0.000007875 -0.000023171 0.000006235 -0.000024645 -0.000013275 -0.000011109 -0.000007118 0.000003648 0.000002902 0.000001267 -0.000016974 166.11249999999995 AuxInfo=1/0/N:13,12,8,10,9,11,5,7,4,6,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:24OONC3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;s3;s4;s1s4;s2s6;s5;s5;s7s8;s3s9;s1;s2;s3;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000193672 EM64L-G09RevD.01 22-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.11249999999995 0 1 AuxInfo=1/0/N:13,12,8,10,9,11,5,7,4,6,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:24OONC3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;s3;s4;s1s4;s2s6;s5;s5;s7s8;s3s9;s1;s2;s3;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19052.inp" -scrdir="/scratch/" chk=000193672-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000193672 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 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000132 0.000045 0.029836 0.007841 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.309087e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 778.6295386756 152 356 152 47 47 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 0 166.11249999999995 AuxInfo=1/0/N:13,12,8,10,9,11,5,7,4,6,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:24OONC3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;s3;s4;s1s4;s2s6;s5;s5;s7s8;s3s9;s1;s2;s3;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.957409 0.000000 2.964702 4.993716 0.000000 2.426073 3.733182 1.394276 0.000000 3.770708 4.260998 2.291372 1.438110 0.000000 1.417274 2.471025 2.535152 1.412323 2.502985 0.000000 2.509648 1.422340 3.757800 2.413961 2.839815 1.415865 0.000000 4.302335 3.746498 3.624112 2.460600 1.422422 2.886918 2.471644 0.000000 4.719456 5.677385 2.281404 2.314383 1.450362 3.672125 4.255929 2.652427 0.000000 3.798609 2.442332 4.168530 2.792359 2.436254 2.470713 1.425513 1.406697 3.856289 0.000000 4.326476 6.001357 1.403612 2.276359 2.293265 3.658343 4.642903 3.703096 1.394863 4.652870 0.000000 1.483762 3.094539 4.063843 3.530665 4.771166 2.441459 3.111377 5.130502 5.762348 4.437376 5.393669 0.000000 3.200439 1.480576 5.501707 4.382991 5.055402 3.107780 2.429851 4.672467 6.400510 3.462324 6.590659 3.548276 0.000000 2.785840 5.306944 1.017497 2.137587 3.269047 2.868115 4.241772 4.539776 3.265149 4.903801 2.173530 3.817050 5.669375 0.000000 5.397066 4.616989 4.485949 3.463319 2.194753 3.981539 3.461559 1.094799 3.006800 2.175225 4.279571 6.192373 5.545257 5.455365 0.000000 5.791456 6.522135 3.330793 3.371878 2.276134 4.685941 5.105959 3.108492 1.088529 4.464957 2.214958 6.809013 7.278684 4.281641 3.076622 0.000000 4.663269 2.610135 5.263318 3.886120 3.441842 3.438152 2.157590 2.185869 4.807638 1.094860 5.704485 5.137107 3.610184 5.989519 2.528050 5.285010 0.000000 5.125134 7.035030 2.174011 3.302495 3.362669 4.637404 5.700268 4.755767 2.252922 5.740601 1.088511 6.157613 7.569477 2.578572 5.249146 2.728975 6.788330 0.000000 2.068997 3.936754 4.651593 4.348713 5.683702 3.334440 4.088501 6.140857 6.573789 5.459440 6.031276 1.100886 4.068272 4.182926 7.218418 7.645662 6.151495 6.680748 0.000000 2.139658 2.384023 4.814988 4.008821 5.065775 2.718182 2.850452 5.118510 6.236320 4.169570 6.084526 1.103916 2.931610 4.725290 6.131576 7.236096 4.662074 6.944828 1.815223 0.000000 2.134157 3.691272 3.937945 3.533164 4.681940 2.749638 3.478494 5.123265 5.547315 4.609048 5.158166 1.106613 4.440657 3.730519 6.133889 6.553944 5.348461 5.870524 1.809677 1.806566 0.000000 3.996382 2.069521 6.510357 5.400250 6.076297 4.066967 3.331135 5.606080 7.446356 4.304819 7.635429 4.005696 1.101158 6.622296 6.429345 8.318700 4.258946 8.611786 4.392305 3.190978 4.913360 0.000000 2.533579 2.142548 5.030946 4.121790 5.050240 2.855656 2.717774 4.977892 6.272634 3.957408 6.232496 3.032125 1.106140 5.025601 5.951257 7.232099 4.356890 7.129364 3.350942 2.697410 4.045935 1.812237 0.000000 3.863170 2.132825 5.722211 4.576187 5.026659 3.516000 2.726850 4.525311 6.343571 3.397797 6.664383 4.484965 1.106746 5.998477 5.280421 7.131526 3.435649 7.650847 5.029744 3.965623 5.338033 1.807964 1.808395 0.000000 C10H11NO2 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 0 166.11249999999995 AuxInfo=1/0/N:13,12,8,10,9,11,5,7,4,6,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:24OONC3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;s3;s4;s1s4;s2s6;s5;s5;s7s8;s3s9;s1;s2;s3;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.3981739 0.6422794 0.4752190 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= 5050 NPrTT= 25957 LenC2= 4784 LenP2D= 16671. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 3.39D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 149 149 149 149 149 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -591.898853898316 -591.929499121016 -0.030645222700 -592.020497537677 -0.090998416660 -591.779900873727 0.240596663950 -592.046701170339 -0.266800296612 -592.068968700376 -0.022267530037 -592.069284509841 -0.000315809465 -592.069301437369 -0.000016927528 -592.069302943806 -0.000001506437 -592.069328285809 -0.000025342003 -592.069328398179 -0.000000112369 -592.069328392441 0.000000005737 -592.069328468673 -0.000000076232 -592.069328473985 -0.000000005311 -592.069328474172 -0.000000000188 -592.069328474203 -0.000000000031 -592.069328474204 -0.000000000001 -592.069328474 17 5.892198901980e+02 -2.938834606239e+03 9.789158488910e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491704. IVT= 89986 IEndB= 89986 NGot= 402653184 MDV= 334952193 LenX= 334952193 LenY= 334928648 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= 11628 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= 402652788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69408896. 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= 11628 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= 6.58D-15 1.33D-09 XBig12= 3.42D+02 1.24D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.58D-15 1.33D-09 XBig12= 8.38D+01 1.60D+00. 72 vectors produced by pass 2 Test12= 6.58D-15 1.33D-09 XBig12= 6.12D-01 7.98D-02. 72 vectors produced by pass 3 Test12= 6.58D-15 1.33D-09 XBig12= 1.76D-04 1.35D-03. 51 vectors produced by pass 4 Test12= 6.58D-15 1.33D-09 XBig12= 2.74D-08 1.90D-05. 4 vectors produced by pass 5 Test12= 6.58D-15 1.33D-09 XBig12= 2.51D-12 1.69D-07. 2 vectors produced by pass 6 Test12= 6.58D-15 1.33D-09 XBig12= 1.09D-15 4.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 345 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.989 4.598 131.314 1.968 6.189 64.837 306.675 20.456 277.324 11.195 29.391 102.895 (Enter /mnt/data/applications/G09/g09/l716.exe) PT911.400S 2017-10-22T06:46:35.000+02:00 -18.78466 -18.77273 -14.04065 -9.95487 -9.94879 -9.93981 -9.93532 -9.93448 -9.93221 -9.90203 -9.89808 -9.89458 -9.89062 -0.95983 -0.93831 -0.89380 -0.75940 -0.70762 -0.67254 -0.65582 -0.62838 -0.60689 -0.55856 -0.53149 -0.52350 -0.48947 -0.45002 -0.44894 -0.41470 -0.40889 -0.40463 -0.39456 -0.38441 -0.37848 -0.37387 -0.36682 -0.36222 -0.32660 -0.32434 -0.30418 -0.29630 -0.27429 -0.25470 -0.22141 -0.21563 -0.19220 -0.17189 -0.03885 -0.00714 0.02083 0.03329 0.05731 0.07264 0.09859 0.10932 0.11767 0.12869 0.12924 0.13775 0.15330 0.15940 0.16309 0.16860 0.17663 0.17897 0.18272 0.19524 0.20002 0.22117 0.23089 0.23318 0.24648 0.25561 0.26466 0.27963 0.28807 0.29714 0.30156 0.31920 0.32825 0.33966 0.34736 0.35406 0.36278 0.36507 0.37649 0.38153 0.38989 0.41188 0.41574 0.42413 0.43397 0.44755 0.45350 0.46333 0.48708 0.50666 0.53775 0.55741 0.57078 0.57995 0.59844 0.61095 0.63536 0.66485 0.68223 0.69560 0.73278 0.76231 0.81237 0.83302 0.83556 0.84424 0.85779 0.88457 0.89922 0.92568 0.92683 0.97112 0.97815 0.98910 0.99676 1.07114 1.08945 1.10909 1.11439 1.12315 1.13771 1.14280 1.17292 1.18326 1.18869 1.20430 1.20952 1.32732 1.40179 1.49732 1.73673 1.75211 22.27951 22.48649 22.51436 22.54038 22.58302 22.59571 22.63882 22.71439 22.72502 22.79808 31.50218 41.55420 41.56682 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 N C C C C C C C C C C H H H H H H H H H H H -0.310948 -0.307119 -0.404916 0.114031 0.318128 0.122176 0.223844 -0.428303 -0.395653 -0.360891 -0.229707 -0.528095 -0.529310 0.320005 0.239679 0.256646 0.243159 0.252525 0.225759 0.262243 0.221815 0.226783 0.244682 0.223469 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N C C C C C C C C C C -0.310948 -0.307119 -0.084911 0.114031 0.318128 0.122176 0.223844 -0.188624 -0.139007 -0.117733 0.022818 0.181723 0.165623 0.00000 2.07653586e-02 8.46941482e-01 2.06559708e-01 1.67989081e+02 4.59848850e+00 1.31314227e+02 1.96819924e+00 6.18945804e+00 6.48371626e+01 -5.3814 0.0002 0.0007 0.0008 3.5838 12.0677 70.7259 92.5141 106.1640 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 70.7030 92.5103 106.1551 153.6480 164.5945 171.9459 215.4131 231.1744 254.3945 286.6955 348.0567 401.1436 464.1289 482.3424 539.5837 561.1948 576.9992 615.2565 641.4867 663.0379 734.1679 749.5093 775.4735 818.1672 859.5902 867.0060 902.9134 919.5546 941.8901 997.8802 1036.1020 1058.9396 1109.4034 1115.8769 1117.1400 1148.8176 1153.4642 1162.5580 1210.3750 1214.3948 1281.4747 1331.0644 1368.9278 1396.8632 1422.5408 1438.6493 1445.6774 1455.4652 1459.0878 1476.8778 1486.9214 1489.1795 1513.0560 1579.9866 1635.6897 2965.2796 2974.1656 3058.5024 3073.9842 3113.5529 3121.1713 3141.5586 3165.6131 3211.8657 3238.4628 3617.2856 3.2353 3.8096 2.7737 2.3718 1.0897 1.2808 4.2537 4.3325 4.4190 5.0259 4.5685 6.0722 5.2280 5.6288 3.2252 1.9247 3.3392 2.2304 5.9180 3.6650 1.4484 5.7501 3.7423 1.5140 1.3728 6.9030 5.1227 6.7313 1.3364 5.4133 2.8295 1.5975 1.3288 1.2390 1.2365 1.3945 1.3698 1.8485 2.3735 1.9496 3.0753 2.2537 3.8144 3.1464 1.3211 1.2345 3.4933 1.0652 1.0535 1.0658 3.0960 1.0626 5.2063 7.3681 8.2220 1.0305 1.0313 1.1046 1.1028 1.1020 1.1037 1.0874 1.0969 1.0908 1.1065 1.0809 0.0095 0.0192 0.0184 0.0330 0.0174 0.0223 0.1163 0.1364 0.1685 0.2434 0.3261 0.5757 0.6635 0.7716 0.5532 0.3571 0.6550 0.4974 1.4348 0.9493 0.4600 1.9032 1.3259 0.5971 0.5976 3.0572 2.4606 3.3535 0.6985 3.1759 1.7896 1.0554 0.9635 0.9090 0.9092 1.0843 1.0738 1.4720 2.0487 1.6940 2.9755 2.3525 4.2115 3.6172 1.5752 1.5054 4.3016 1.3295 1.3215 1.3697 4.0329 1.3884 7.0225 10.8371 12.9607 5.3385 5.3748 6.0880 6.1397 6.2945 6.3351 6.3232 6.4762 6.6301 6.8372 8.3328 4.2014 1.1266 6.5203 3.4489 0.0927 1.8779 7.8075 3.5625 10.3596 9.5224 1.8989 2.1632 5.1222 2.7825 22.3600 41.0150 26.9107 8.9158 4.3125 28.6313 57.0367 6.3805 7.6724 62.1259 10.7492 5.8937 21.2759 34.6304 0.5529 95.1128 70.7805 23.6369 3.1702 5.9389 5.4124 2.3844 0.1720 15.6921 23.3522 83.0481 3.0484 94.3738 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