Gaussian 09 GINC-KIMIK2023 CBGUSER 000007869 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 96.0856 0 1 AuxInfo=1/0/N:7,8,3,4,5,2,6,1/E:(1,2)(3,4,5)/CRV:6.3,7.3/rA:24CC3CCCC3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23465.inp" -scrdir="/scratch/" chk=000007869.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000007869 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 1 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 1 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 2 3 4 5 6 9 10 11 12 13 14 15 16 17 18 7 8 19 20 21 22 23 24 1.525 1.5478 1.5385 1.5386 1.349 1.0916 1.0967 1.0965 1.0967 1.0909 1.0968 1.0969 1.0911 1.097 1.0967 1.5013 1.509 1.0947 1.0946 1.0949 1.0829 1.0963 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 2 3 3 4 1 1 6 1 1 1 10 10 11 1 1 1 13 13 14 1 1 1 16 16 17 2 2 7 6 6 6 19 19 20 6 6 6 22 22 23 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 3 4 5 4 5 5 6 9 9 10 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 7 8 8 19 20 21 20 21 21 22 23 24 23 24 24 108.0853 111.6137 111.7417 107.2453 107.1868 110.7251 131.0352 114.3222 114.6426 111.3736 111.3376 111.3789 107.4402 107.6735 107.4299 114.1633 111.0028 110.5967 107.3512 106.2044 107.1646 114.1544 110.6099 111.0007 106.1939 107.3481 107.1767 126.8516 119.7869 113.3614 110.5318 110.5278 111.3804 108.7528 107.7705 107.7693 117.3325 109.2802 109.2837 106.4473 106.4672 107.6102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 5 5 2 2 2 4 4 4 5 5 5 2 2 2 3 3 3 5 5 5 2 2 2 3 3 3 4 4 4 1 1 9 9 2 2 2 8 8 8 2 2 2 7 7 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 9 6 9 6 9 10 11 12 10 11 12 10 11 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 7 8 7 8 19 20 21 19 20 21 22 23 24 22 23 24 -179.9585 0.087 62.3413 -117.6132 -62.2559 117.7897 60.1445 -179.9605 -60.0749 -179.3845 -59.4895 60.3961 -60.4457 59.4492 179.3348 -69.2855 52.206 171.0213 172.5102 -65.9983 52.817 55.8783 177.3698 -63.8149 69.2962 -171.0208 -52.1833 -172.4633 -52.7802 66.0572 -55.7953 63.8878 -177.2748 -179.9954 0.0716 -0.0411 -179.974 -119.7536 119.7954 0.023 60.183 -60.268 179.9596 -0.1723 -121.4008 121.0857 179.8862 58.6577 -58.8558 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 3240 NPrTT= 15792 LenC2= 3185 LenP2D= 11455. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 1.86D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00256 0.00260 0.00438 0.00646 0.00749 0.01287 0.01385 0.02766 0.05136 0.05334 0.05352 0.05448 0.05464 0.05536 0.05543 0.05578 0.05650 0.06821 0.07064 0.07223 0.07336 0.14702 0.14866 0.14924 0.15175 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16038 0.16128 0.16266 0.20444 0.24432 0.27807 0.28567 0.28648 0.28992 0.31080 0.31934 0.32809 0.34014 0.34024 0.34040 0.34047 0.34051 0.34068 0.34082 0.34106 0.34189 0.34244 0.34280 0.34414 0.34654 0.34701 0.35201 0.40641 0.58262 RFO step: Lambda=-3.02741908D-07. 1 2 3 0.00177612 0.00000139 0.00000000 0.00000081 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 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 2.91191 2.94036 2.94421 2.94415 2.58005 2.08357 2.09066 2.09004 2.09066 2.08564 2.08914 2.09293 2.08564 2.09292 2.08914 2.87882 2.87387 2.09541 2.09540 2.08610 2.07707 2.09500 2.09503 1.87888 1.94697 1.94710 1.88295 1.88287 1.92225 2.28381 1.98244 2.01694 1.93547 1.93381 1.93554 1.88549 1.88616 1.88549 1.95862 1.92927 1.92446 1.87937 1.88209 1.88771 1.95869 1.92442 1.92929 1.88207 1.87935 1.88771 2.09567 2.20650 1.98101 1.93828 1.93826 1.95304 1.85926 1.88566 1.88569 1.98407 1.92502 1.92507 1.88383 1.88375 1.85709 -3.14053 0.00105 1.08008 -2.06153 -1.07796 2.06361 1.04798 -3.14149 -1.04773 -3.13180 -1.03808 1.05568 -1.05554 1.03819 3.13195 -1.10517 0.99314 3.07956 3.11787 -1.06700 1.01941 1.06687 -3.11800 -1.03159 1.10525 -3.07950 -0.99310 -3.11777 -1.01933 1.06707 -1.06672 1.03172 3.11811 3.14158 0.00015 0.00000 -3.14143 -2.10912 2.10850 -0.00032 1.03233 -1.03323 3.14113 -0.00207 -2.12052 2.11632 3.13968 1.02122 -1.02512 -0.00010 -0.00005 0.00003 0.00004 0.00002 -0.00006 -0.00001 -0.00002 -0.00001 -0.00005 0.00000 -0.00004 -0.00006 -0.00004 0.00000 0.00007 -0.00016 -0.00003 -0.00003 -0.00005 -0.00005 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00015 0.00008 0.00007 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00004 0.00003 0.00001 -0.00001 -0.00001 -0.00006 0.00001 0.00004 0.00004 0.00010 0.00001 0.00001 -0.00006 -0.00005 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00016 0.00003 -0.00004 -0.00004 0.00000 -0.00008 -0.00005 -0.00003 -0.00005 -0.00008 -0.00004 -0.00008 -0.00008 -0.00007 -0.00004 0.00004 -0.00012 -0.00004 -0.00004 -0.00008 -0.00008 -0.00007 -0.00007 0.00011 -0.00002 -0.00004 0.00002 0.00003 -0.00009 -0.00024 0.00010 0.00014 0.00004 0.00008 0.00004 -0.00008 0.00000 -0.00008 0.00015 -0.00010 -0.00009 -0.00004 0.00006 0.00002 0.00014 -0.00008 -0.00010 0.00006 -0.00004 0.00002 0.00001 -0.00005 0.00004 -0.00001 -0.00001 -0.00011 0.00001 0.00006 0.00006 0.00024 -0.00002 -0.00001 -0.00011 -0.00011 -0.00001 0.00004 0.00003 -0.00004 -0.00005 0.00012 0.00011 0.00001 -0.00002 -0.00004 0.00006 0.00003 0.00001 -0.00002 -0.00005 -0.00007 -0.00157 -0.00158 -0.00168 -0.00170 -0.00172 -0.00181 -0.00169 -0.00171 -0.00181 0.00152 0.00163 0.00154 0.00165 0.00176 0.00167 0.00164 0.00175 0.00166 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00003 0.00003 0.00002 0.00005 -0.00022 -0.00024 0.00017 0.00021 0.00005 -0.00016 0.00001 -0.00003 0.00001 -0.00011 0.00003 -0.00009 -0.00014 -0.00009 0.00003 0.00027 -0.00051 -0.00007 -0.00007 -0.00012 -0.00009 0.00002 0.00002 -0.00003 0.00010 0.00025 -0.00015 -0.00024 0.00005 -0.00058 0.00036 0.00022 0.00007 0.00007 0.00007 -0.00010 -0.00001 -0.00010 -0.00009 0.00006 -0.00013 0.00006 0.00007 0.00004 0.00001 -0.00013 0.00003 0.00003 0.00005 0.00001 -0.00032 0.00030 0.00002 -0.00008 -0.00008 -0.00035 0.00004 0.00025 0.00024 0.00053 0.00006 0.00007 -0.00034 -0.00027 -0.00011 -0.00218 -0.00180 -0.00203 -0.00165 -0.00235 -0.00197 0.00000 -0.00004 -0.00008 0.00001 -0.00003 -0.00006 -0.00015 -0.00019 -0.00023 0.00070 0.00076 0.00076 0.00078 0.00083 0.00083 0.00113 0.00119 0.00119 -0.00059 -0.00063 -0.00069 -0.00064 -0.00068 -0.00073 -0.00094 -0.00098 -0.00103 -0.00003 -0.00041 -0.00041 -0.00080 -0.00024 -0.00019 -0.00020 0.00010 0.00015 0.00013 -0.00003 -0.00001 0.00004 -0.00039 -0.00037 -0.00032 -0.00038 -0.00020 0.00013 0.00018 0.00005 -0.00025 -0.00005 -0.00006 -0.00005 -0.00018 0.00000 -0.00017 -0.00022 -0.00016 -0.00001 0.00030 -0.00064 -0.00011 -0.00011 -0.00020 -0.00018 -0.00004 -0.00005 0.00008 0.00008 0.00022 -0.00013 -0.00022 -0.00005 -0.00082 0.00045 0.00036 0.00011 0.00015 0.00011 -0.00019 -0.00001 -0.00018 0.00006 -0.00004 -0.00022 0.00002 0.00013 0.00006 0.00015 -0.00022 -0.00007 0.00010 0.00001 0.00003 -0.00031 0.00025 0.00006 -0.00009 -0.00009 -0.00046 0.00006 0.00032 0.00031 0.00076 0.00005 0.00006 -0.00044 -0.00038 -0.00012 -0.00214 -0.00177 -0.00207 -0.00170 -0.00223 -0.00186 0.00001 -0.00006 -0.00012 0.00007 0.00001 -0.00005 -0.00017 -0.00024 -0.00030 -0.00087 -0.00083 -0.00092 -0.00092 -0.00088 -0.00098 -0.00056 -0.00052 -0.00062 0.00092 0.00100 0.00085 0.00101 0.00109 0.00094 0.00070 0.00078 0.00063 -0.00003 -0.00040 -0.00040 -0.00077 -0.00024 -0.00019 -0.00021 0.00009 0.00014 0.00012 -0.00001 0.00000 0.00008 -0.00036 -0.00036 -0.00027 2.91153 2.94016 2.94434 2.94433 2.58010 2.08332 2.09061 2.08998 2.09062 2.08546 2.08913 2.09276 2.08542 2.09276 2.08913 2.87912 2.87323 2.09530 2.09529 2.08590 2.07690 2.09496 2.09498 1.87896 1.94705 1.94731 1.88281 1.88266 1.92221 2.28299 1.98289 2.01730 1.93558 1.93396 1.93564 1.88531 1.88615 1.88530 1.95868 1.92923 1.92424 1.87939 1.88222 1.88777 1.95884 1.92420 1.92922 1.88217 1.87937 1.88774 2.09536 2.20675 1.98107 1.93819 1.93816 1.95259 1.85932 1.88598 1.88600 1.98483 1.92507 1.92514 1.88338 1.88337 1.85697 3.14052 -0.00072 1.07801 -2.06323 -1.08019 2.06175 1.04799 -3.14154 -1.04784 -3.13173 -1.03807 1.05563 -1.05571 1.03795 3.13165 -1.10604 0.99232 3.07863 3.11694 -1.06788 1.01843 1.06631 -3.11852 -1.03220 1.10618 -3.07850 -0.99225 -3.11676 -1.01824 1.06801 -1.06602 1.03249 3.11874 3.14155 -0.00025 -0.00040 3.14098 -2.10936 2.10831 -0.00053 1.03242 -1.03310 3.14125 -0.00208 -2.12053 2.11640 3.13932 1.02087 -1.02539 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000158 0.000034 0.006254 0.001776 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.228991e-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 1 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 2 3 4 5 6 9 10 11 12 13 14 15 16 17 18 7 8 19 20 21 22 23 24 1.5409 1.556 1.558 1.558 1.3653 1.1026 1.1063 1.106 1.1063 1.1037 1.1055 1.1075 1.1037 1.1075 1.1055 1.5234 1.5208 1.1088 1.1088 1.1039 1.0991 1.1086 1.1086 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 2 3 3 4 1 1 6 1 1 1 10 10 11 1 1 1 13 13 14 1 1 1 16 16 17 2 2 7 6 6 6 19 19 20 6 6 6 22 22 23 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 3 4 5 4 5 5 6 9 9 10 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 7 8 8 19 20 21 20 21 21 22 23 24 23 24 24 107.652 111.5534 111.5604 107.8848 107.8806 110.1371 130.8525 113.5855 115.5619 110.8944 110.7993 110.898 108.0307 108.069 108.0304 112.2208 110.5392 110.2634 107.6801 107.836 108.158 112.2244 110.2612 110.5403 107.8345 107.6791 108.158 120.073 126.4233 113.5037 111.0551 111.0539 111.9012 106.5277 108.0406 108.0421 113.6786 110.2957 110.2986 107.9355 107.931 106.4034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 3 3 4 4 5 5 2 2 2 4 4 4 5 5 5 2 2 2 3 3 3 5 5 5 2 2 2 3 3 3 4 4 4 1 1 9 9 2 2 2 8 8 8 2 2 2 7 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 6 9 6 9 6 9 10 11 12 10 11 12 10 11 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 7 8 7 8 19 20 21 19 20 21 22 23 24 22 23 180.061 0.06 61.8838 -118.1172 -61.7628 118.2362 60.0446 -179.9939 -60.0303 -179.439 -59.4775 60.486 -60.4778 59.4837 179.4472 -63.3218 56.903 176.4456 178.6407 -61.1346 58.408 61.1271 -178.6482 -59.1056 63.3262 -176.4422 -56.9004 -178.6348 -58.4031 61.1386 -61.1186 59.113 178.6548 179.999 0.0083 0.0 180.0093 -120.8438 120.8082 -0.0183 59.1481 -59.2 179.9735 -0.1185 -121.497 121.2564 179.8903 58.5118 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 96.0856 AuxInfo=1/0/N:7,8,3,4,5,2,6,1/E:(1,2)(3,4,5)/CRV:6.3,7.3/rA:24CC3CCCC3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.525030 0.000000 1.547848 2.487390 0.000000 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3.843312 3.285413 3.284688 0.000000 4.001009 2.503860 4.935144 4.681193 4.680886 1.523407 0.000000 3.276715 2.577299 4.753955 3.482960 3.481001 1.520787 2.545872 0.000000 2.224791 1.102579 2.498932 3.320566 3.321442 2.092560 2.624470 3.528559 0.000000 2.207461 2.748549 1.106328 3.497384 2.766940 4.063144 4.967591 5.115092 2.479320 0.000000 2.206007 3.478271 1.106003 2.757081 2.757030 4.766313 5.964317 5.476049 3.597933 1.790162 0.000000 2.207510 2.748485 1.106331 2.767168 3.497336 4.063578 4.967783 5.116101 2.478401 1.790861 1.790160 0.000000 2.223976 2.870908 3.504281 1.103674 2.837098 3.126844 4.548306 2.851317 3.823463 4.383455 3.778540 3.798250 0.000000 2.204131 2.795591 2.767455 1.105524 3.521453 3.519310 4.698380 3.931211 3.306519 3.790826 3.115923 2.556196 1.783646 0.000000 2.202101 3.520545 2.741152 1.107529 2.792607 4.328704 5.755599 4.420024 4.206197 3.764910 2.515603 3.093204 1.787040 1.792190 0.000000 2.223991 2.871099 3.504232 2.837074 1.103673 3.126185 4.548126 2.848923 3.824376 3.798081 3.778475 4.383481 2.673981 3.857760 3.173680 0.000000 2.202044 3.520578 2.740965 2.792626 1.107527 4.328160 5.755346 4.418526 4.206838 3.092860 2.515439 3.764791 3.173818 3.803846 2.572645 1.787022 0.000000 2.204116 2.795695 2.767395 3.521470 1.105525 3.518085 4.697790 3.928148 3.308027 2.555975 3.115951 3.790750 3.857746 4.375829 3.803886 1.783636 1.792189 0.000000 4.664970 3.242127 5.647499 5.467169 5.034437 2.182671 1.108841 2.815635 3.405846 5.543741 6.652028 5.823986 5.248770 5.633494 6.501135 4.774341 6.139086 4.894008 0.000000 4.664785 3.241910 5.647689 5.034479 5.466434 2.182652 1.108837 2.816014 3.405497 5.824068 6.652155 5.544360 4.773970 4.894592 6.139093 5.247872 6.500501 5.632575 1.777243 0.000000 4.156998 2.624050 4.755739 4.991008 4.991126 2.189517 1.103917 3.508705 2.264338 4.650567 5.845789 4.650421 5.087245 4.881798 6.037093 5.087517 6.037165 4.881960 1.790621 1.790636 0.000000 2.909625 2.774376 4.464328 2.886961 2.886064 2.205338 3.518670 1.099139 3.857416 4.952069 4.995920 4.952534 2.115944 3.562199 3.658269 2.114727 3.657636 3.560873 3.834444 3.833822 4.372944 0.000000 4.040341 3.295180 5.484324 3.909720 4.449678 2.170592 2.798200 1.108627 4.156178 5.951938 6.205477 5.679980 3.142810 4.140810 4.871045 3.821341 5.317266 4.987694 3.157991 2.612327 3.813466 1.785399 0.000000 4.038047 3.293983 5.481573 4.450061 3.904551 2.170641 2.799977 1.108643 4.155361 5.675832 6.202435 5.950708 3.822844 4.989663 5.316808 3.137573 4.866144 4.133909 2.613850 3.161401 3.814538 1.785361 1.775478 0.000000 3.0003374 1.2220501 1.0964757 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= 112 112 112 112 112 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 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= 3240 NPrTT= 15792 LenC2= 3184 LenP2D= 11403. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 1.81D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 111 111 112 112 112 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -313.684131370661 -313.776706201918 -0.092574831257 -313.965162381444 -0.188456179527 -313.963994501757 0.001167879688 -313.970160343825 -0.006165842068 -313.970461795819 -0.000301451994 -313.970464456385 -0.000002660566 -313.970732401012 -0.000267944627 -313.970732705599 -0.000000304587 -313.970732711071 -0.000000005473 -313.970732734621 -0.000000023550 -313.970732734705 -0.000000000083 -313.970732734812 -0.000000000107 -313.970732734818 -0.000000000006 -313.970732735 14 3.125563362491e+02 -1.517811157135e+03 4.960410474889e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21071078. IVT= 57574 IEndB= 57574 NGot= 939524096 MDV= 919441567 LenX= 919441567 LenY= 919428582 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.09942545e-01 7.78686151e-02 -1.24028074e-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 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001694660 -0.001800323 0.000021295 -0.001486306 -0.019693504 -0.000087892 -0.000851952 -0.001893759 0.000080702 0.004124960 0.001876738 0.006395246 0.003882268 0.002008519 -0.006315708 0.009363934 0.025767409 -0.000074426 0.008680908 -0.009920039 0.000017338 -0.013315380 0.003312072 0.000100072 0.002820001 -0.008796103 -0.000008634 -0.001522627 -0.003395003 -0.005300711 0.005174191 0.003646953 0.000002694 -0.001521744 -0.003424831 0.005272702 -0.006300460 0.005443027 -0.000922627 -0.001592793 -0.003704110 0.004261520 0.007479237 0.001216783 -0.000720408 -0.006248245 0.005394674 0.000918239 0.007434978 0.001156521 0.000761499 -0.001591428 -0.003701934 -0.004323264 -0.006229192 0.002736934 -0.005013307 -0.006247570 0.002729744 0.005024733 0.000087517 -0.006928596 -0.000006928 0.010013533 -0.000180934 0.000003047 -0.006929283 0.004064777 0.005117014 -0.006919207 0.004084986 -0.005202192 0.025767409 0.006056739 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -313.977197153951 -313.977261175115 -0.000064021164 -313.977260681349 0.000000493766 -313.977397675698 -0.000136994348 -313.977397614398 0.000000061299 -313.977397931303 -0.000000316904 -313.977398057475 -0.000000126172 -313.977398059120 -0.000000001645 -313.977398059185 -0.000000000065 -313.977398059185 0.000000000000 -313.977398059 10 3.121273284442e+02 -1.507444762345e+03 4.911232476739e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21070023. IVT= 57574 IEndB= 57574 NGot= 939524096 MDV= 919441567 LenX= 919441567 LenY= 919428582 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 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 -9.909380 -9.900638 -9.883624 -9.881469 -9.879811 -9.874376 -9.873919 -9.873905 -0.740891 -0.705018 -0.618976 -0.605728 -0.603990 -0.600041 -0.496731 -0.444236 -0.403485 -0.398412 -0.380416 -0.375520 -0.358760 -0.343218 -0.334852 -0.333324 -0.329188 -0.314782 -0.308852 -0.300611 -0.281487 -0.267003 -0.263223 -0.193362 -0.003708 0.078955 0.105579 0.112558 0.117457 0.121479 0.125830 0.132028 0.139577 0.150237 0.161167 0.169943 0.173549 0.175946 0.182263 0.197463 0.204733 0.207149 0.213097 0.215335 0.234684 0.236670 0.245420 0.262000 0.269899 0.281939 0.285100 0.302393 0.310357 0.339019 0.346014 0.376445 0.390187 0.396565 0.403433 0.408258 0.417947 0.421952 0.453430 0.456753 0.474317 0.479535 0.509378 0.527378 0.573505 0.603914 0.651988 0.698266 0.792650 0.870877 0.891384 0.959708 0.970917 0.973150 1.006623 1.030263 1.033534 1.076720 1.084290 1.089642 1.112465 1.116470 1.149470 1.156022 1.190698 1.209775 1.260357 1.267567 1.287082 1.309190 1.331478 1.361953 22.415213 22.571170 22.611608 22.644407 22.653156 22.658731 22.685829 22.773636 15.961421 15.957699 15.956029 15.956400 15.955714 15.956428 15.956361 15.957193 1.369777 1.406389 1.332448 1.334473 1.354974 1.447869 1.415938 1.239532 0.952556 1.018603 0.943838 0.896053 1.022707 1.115040 0.984303 1.080646 1.012940 1.109027 1.054937 1.240033 1.214817 1.320098 1.347570 1.191848 1.393596 1.044031 1.059880 1.097036 1.007660 1.007555 1.012061 1.084559 1.124186 0.979528 0.956944 1.155722 0.934961 0.827464 1.014086 1.124901 1.321975 0.828876 1.181635 1.178825 1.157103 1.457433 1.311507 1.409779 1.389838 1.378543 1.443468 1.164164 1.020627 1.586099 1.160132 2.456671 2.198085 1.155631 2.059790 2.211088 1.377253 1.836268 1.499225 2.998527 1.729944 1.582700 1.906470 2.232724 1.801306 2.897112 1.931739 2.231539 2.350973 3.057811 3.002564 3.185475 3.185959 3.186913 2.909229 2.749168 2.560193 2.726819 2.588064 2.736318 2.548362 2.738728 2.589162 2.543650 2.608603 2.627367 2.609038 2.573765 3.053250 2.654796 2.751288 2.804693 57.409100 57.406480 57.383978 57.398094 57.396726 57.399668 57.380304 57.399703 3.121273284442D+02 PT406.300S 2017-04-16T02:35:39.000+02:00 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 C C C C C C C C H H H H H H H H H H H H H H H H 0.267931 -0.337091 -0.755820 -0.723716 -0.723620 0.371530 -0.795494 -0.805113 0.213668 0.218159 0.212135 0.218115 0.219729 0.223116 0.206829 0.219612 0.206873 0.223088 0.219960 0.219977 0.231375 0.237990 0.215309 0.215460 0.00000 -9.87438 -9.87392 -9.87390 -0.74089 -0.70502 -0.61898 -0.60573 -0.60399 -0.60004 -0.49673 -0.44424 -0.40348 -0.39841 -0.38042 -0.37552 -0.35876 -0.34322 -0.33485 -0.33332 -0.32919 -0.31478 -0.30885 -0.30061 -0.28149 -0.26700 -0.26322 -0.19336 -0.00371 0.07896 0.10558 0.11256 0.11746 0.12148 0.12583 0.13203 0.13958 0.15024 0.16117 0.16994 0.17355 0.17595 0.18226 0.19746 0.20473 0.20715 0.21310 0.21534 0.23468 0.23667 0.24542 0.26200 0.26990 0.28194 0.28510 0.30239 0.31036 0.33902 0.34601 0.37644 0.39019 0.39657 0.40343 0.40826 0.41795 0.42195 0.45343 0.45675 0.47432 0.47953 0.50938 0.52738 0.57350 0.60391 0.65199 0.69827 0.79265 0.87088 0.89138 0.95971 0.97092 0.97315 1.00662 1.03026 1.03353 1.07672 1.08429 1.08964 1.11246 1.11647 1.14947 1.15602 1.19070 1.20978 1.26036 1.26757 1.28708 1.30919 1.33148 1.36195 22.41521 22.57117 22.61161 22.64441 22.65316 22.65873 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0.22041 0.17851 0.23566 -0.70694 -0.04397 0.30354 0.61828 -0.25022 -0.18345 -0.99020 0.15953 -1.31817 0.18383 -0.09559 -0.48586 0.50955 1.23617 -0.52642 0.10154 -0.14235 1.00936 0.07006 -0.09141 0.72801 0.84385 -1.39244 0.03234 -0.76004 -0.11484 -0.19004 -0.42112 -0.41124 -0.05374 -0.00166 -0.06783 -0.02255 0.02317 -0.11509 -0.01439 -0.02531 1 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|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 1.17441 0.81406 0.72742 0.49890 0.85260 0.85343 0.85093 0.05255 -0.05267 -0.01595 1.17447 0.81398 0.74926 0.53309 0.89554 0.90628 0.77443 -0.00184 0.16836 0.29023 1.17429 0.81423 0.72611 0.71231 0.89421 0.88321 0.91606 0.20736 0.17616 0.23543 1.17429 0.81426 0.72560 0.70535 0.91369 0.90087 0.87855 0.21179 0.21184 0.16969 1.17429 0.81426 0.72560 0.70542 0.91370 0.90068 0.87876 0.21172 0.21149 0.17006 1.17447 0.81406 0.75351 0.39469 0.90985 0.87422 0.75741 -0.06165 -0.18574 0.20474 1.17424 0.81430 0.72563 0.72712 0.89380 0.90812 0.91497 0.18732 0.21755 0.22495 1.17421 0.81428 0.72353 0.73009 0.92888 0.88001 0.91586 0.24927 0.16436 0.21857 0.51637 0.27925 0.51145 0.27451 0.51172 0.27947 0.51145 0.27453 0.51430 0.27111 0.51095 0.27114 0.51097 0.28608 0.51431 0.27106 0.51097 0.28609 0.51095 0.27115 0.50792 0.27840 0.50793 0.27836 0.51186 0.26015 0.51532 0.25642 0.50757 0.27370 0.50755 0.27363 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 C C C C C C C C H H H H H H H H H H H H H H H H 0.244333 -0.303799 -0.739387 -0.705930 -0.705975 0.364450 -0.787996 -0.799065 0.204376 0.214041 0.208811 0.214016 0.214585 0.217917 0.202951 0.214633 0.202941 0.217906 0.213678 0.213710 0.227988 0.228258 0.218734 0.218822 0.00000 -1.23935251e-01 8.38895896e-02 -1.41419656e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3150 0.2132 -0.0004 0.3804 -50.6121 -51.8909 -54.0311 -0.4258 0.0019 0.0009 1.5660 0.2871 -1.8531 -0.4258 0.0019 0.0009 -7.8082 -8.0158 -0.0238 -3.6693 1.3170 0.0037 -3.2436 -2.7208 0.0009 0.0010 -1087.3055 -398.8834 -254.1882 15.4598 -0.1808 14.4965 -0.0465 -0.1886 -0.0690 -256.8089 -223.8018 -109.7375 -0.0191 -0.0326 -3.4722 0 -313.9773981 6.158E-9 6.784E-5 1.164246,0.2134549,-1.3777008,-0.3165815,0.0013832,0.0006598 C01 [X(C8H16)] -0.1239353 0.0838896 -0.0001414 @ -0.000132688 -0.000038486 0.000001125 0.000092013 -0.000218295 -0.000001917 -0.000038416 0.000072212 0.000000359 0.000014153 0.000083781 0.000039165 0.000019920 0.000087880 -0.000043111 0.000043460 0.000303385 -0.000005643 -0.000149782 -0.000130609 -0.000002001 0.000097123 -0.000236578 0.000006170 -0.000004807 0.000063057 0.000005146 0.000017866 0.000001555 0.000008047 -0.000007341 -0.000023235 -0.000000011 0.000017975 0.000002119 -0.000006398 0.000025776 -0.000036719 -0.000004782 -0.000003471 -0.000001308 0.000000554 -0.000035425 -0.000024603 -0.000011902 0.000037142 -0.000042688 -0.000001556 -0.000034814 -0.000024041 0.000009804 -0.000002512 -0.000002805 0.000000326 0.000027249 0.000013090 0.000025078 0.000027851 0.000012726 -0.000024646 0.000038105 0.000057157 0.000000637 -0.000080838 0.000038070 0.000004321 0.000015976 0.000023563 -0.000003178 0.000015483 0.000020772 0.000004414 96.0856 AuxInfo=1/0/N:7,8,3,4,5,2,6,1/E:(1,2)(3,4,5)/CRV:6.3,7.3/rA:24CC3CCCC3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000007869 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H16)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 96.0856 0 1 AuxInfo=1/0/N:7,8,3,4,5,2,6,1/E:(1,2)(3,4,5)/CRV:6.3,7.3/rA:24CC3CCCC3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28659.inp" -scrdir="/scratch/" chk=000007869-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 000007869 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 1 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| 0.000303 0.000079 0.006485 0.002503 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.291541e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 390.2167875016 112 256 112 32 32 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 96.0856 AuxInfo=1/0/N:7,8,3,4,5,2,6,1/E:(1,2)(3,4,5)/CRV:6.3,7.3/rA:24CC3CCCC3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.540918 0.000000 1.555973 2.499914 0.000000 1.558010 2.562373 2.517423 0.000000 1.557977 2.562453 2.517331 2.554603 0.000000 2.644003 1.365301 3.843311 3.285413 3.284688 0.000000 4.001008 2.503860 4.935144 4.681193 4.680886 1.523407 0.000000 3.276715 2.577300 4.753955 3.482960 3.481001 1.520788 2.545872 0.000000 2.224791 1.102579 2.498932 3.320566 3.321443 2.092560 2.624470 3.528559 0.000000 2.207462 2.748549 1.106328 3.497384 2.766941 4.063144 4.967591 5.115092 2.479320 0.000000 2.206008 3.478271 1.106004 2.757081 2.757031 4.766313 5.964317 5.476049 3.597933 1.790161 0.000000 2.207510 2.748485 1.106331 2.767167 3.497336 4.063578 4.967783 5.116101 2.478401 1.790861 1.790161 0.000000 2.223976 2.870909 3.504281 1.103674 2.837098 3.126844 4.548305 2.851317 3.823462 4.383455 3.778540 3.798250 0.000000 2.204131 2.795591 2.767455 1.105524 3.521453 3.519310 4.698380 3.931211 3.306518 3.790826 3.115924 2.556195 1.783646 0.000000 2.202101 3.520545 2.741152 1.107529 2.792607 4.328704 5.755599 4.420024 4.206197 3.764910 2.515603 3.093204 1.787040 1.792190 0.000000 2.223990 2.871099 3.504232 2.837073 1.103673 3.126184 4.548125 2.848923 3.824375 3.798081 3.778475 4.383481 2.673981 3.857760 3.173680 0.000000 2.202044 3.520578 2.740966 2.792625 1.107527 4.328160 5.755346 4.418527 4.206838 3.092861 2.515440 3.764792 3.173818 3.803846 2.572645 1.787022 0.000000 2.204116 2.795695 2.767395 3.521470 1.105525 3.518086 4.697790 3.928148 3.308027 2.555976 3.115952 3.790751 3.857746 4.375829 3.803886 1.783635 1.792189 0.000000 4.664970 3.242127 5.647499 5.467169 5.034437 2.182671 1.108841 2.815635 3.405846 5.543742 6.652028 5.823986 5.248770 5.633494 6.501135 4.774341 6.139086 4.894008 0.000000 4.664785 3.241910 5.647689 5.034479 5.466434 2.182653 1.108837 2.816014 3.405497 5.824068 6.652155 5.544360 4.773970 4.894591 6.139093 5.247872 6.500501 5.632575 1.777243 0.000000 4.156998 2.624050 4.755738 4.991007 4.991127 2.189518 1.103918 3.508706 2.264338 4.650566 5.845788 4.650421 5.087245 4.881798 6.037093 5.087517 6.037166 4.881961 1.790622 1.790636 0.000000 2.909625 2.774377 4.464328 2.886961 2.886064 2.205338 3.518670 1.099140 3.857416 4.952070 4.995920 4.952534 2.115945 3.562200 3.658269 2.114727 3.657636 3.560873 3.834444 3.833822 4.372945 0.000000 4.040341 3.295180 5.484324 3.909720 4.449678 2.170591 2.798199 1.108627 4.156177 5.951938 6.205477 5.679979 3.142811 4.140810 4.871045 3.821340 5.317266 4.987694 3.157990 2.612327 3.813466 1.785398 0.000000 4.038046 3.293983 5.481573 4.450061 3.904551 2.170640 2.799976 1.108643 4.155361 5.675833 6.202435 5.950708 3.822844 4.989663 5.316808 3.137573 4.866145 4.133909 2.613849 3.161401 3.814539 1.785361 1.775477 0.000000 C8H16 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 96.0856 AuxInfo=1/0/N:7,8,3,4,5,2,6,1/E:(1,2)(3,4,5)/CRV:6.3,7.3/rA:24CC3CCCC3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 3.0003373 1.2220501 1.0964757 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= 3240 NPrTT= 15792 LenC2= 3184 LenP2D= 11403. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 1.81D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 112 112 112 112 112 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -313.706355615644 -313.793265872226 -0.086910256583 -313.971860538493 -0.178594666267 -313.969842048398 0.002018490095 -313.976913398852 -0.007071350454 -313.977183997130 -0.000270598278 -313.977186365596 -0.000002368466 -313.977392293054 -0.000205927458 -313.977392561080 -0.000000268027 -313.977392572361 -0.000000011281 -313.977392598791 -0.000000026430 -313.977392598877 -0.000000000085 -313.977392598908 -0.000000000031 -313.977392598916 -0.000000000008 -313.977392598921 -0.000000000005 -313.977392599 15 3.121273395093e+02 -1.507444753107e+03 4.911232334968e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21070215. IVT= 57766 IEndB= 57766 NGot= 939524096 MDV= 919441375 LenX= 919441375 LenY= 919428390 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= 6328 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= 939523740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21074169. 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= 6328 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= 3.41D-15 1.33D-09 XBig12= 1.33D+02 8.45D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 3.41D-15 1.33D-09 XBig12= 3.35D+01 2.13D+00. 72 vectors produced by pass 2 Test12= 3.41D-15 1.33D-09 XBig12= 4.75D-02 3.03D-02. 72 vectors produced by pass 3 Test12= 3.41D-15 1.33D-09 XBig12= 7.21D-06 3.13D-04. 25 vectors produced by pass 4 Test12= 3.41D-15 1.33D-09 XBig12= 3.06D-10 2.31D-06. 2 vectors produced by pass 5 Test12= 3.41D-15 1.33D-09 XBig12= 9.89D-15 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 315 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 108.838 -4.273 82.631 0.002 -0.002 72.405 172.479 -15.767 132.107 0.005 -0.003 112.862 (Enter /mnt/data/applications/G09/g09/l716.exe) PT613.500S 2017-04-16T02:38:18.000+02:00 -9.90938 -9.90064 -9.88363 -9.88147 -9.87981 -9.87438 -9.87392 -9.87391 -0.74089 -0.70502 -0.61898 -0.60573 -0.60399 -0.60004 -0.49673 -0.44424 -0.40348 -0.39841 -0.38042 -0.37552 -0.35876 -0.34322 -0.33485 -0.33332 -0.32919 -0.31478 -0.30885 -0.30061 -0.28149 -0.26700 -0.26322 -0.19336 -0.00371 0.07895 0.10558 0.11257 0.11746 0.12148 0.12583 0.13203 0.13958 0.15024 0.16117 0.16994 0.17355 0.17596 0.18225 0.19747 0.20473 0.20715 0.21310 0.21534 0.23468 0.23667 0.24542 0.26200 0.26991 0.28194 0.28510 0.30239 0.31036 0.33902 0.34602 0.37645 0.39018 0.39657 0.40343 0.40826 0.41794 0.42196 0.45344 0.45675 0.47432 0.47952 0.50939 0.52739 0.57349 0.60391 0.65198 0.69825 0.79265 0.87088 0.89138 0.95971 0.97092 0.97315 1.00661 1.03026 1.03354 1.07672 1.08429 1.08964 1.11247 1.11647 1.14947 1.15602 1.19070 1.20977 1.26035 1.26757 1.28710 1.30919 1.33148 1.36195 22.41522 22.57117 22.61161 22.64441 22.65315 22.65873 22.68583 22.77364 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 C C C C C C C C H H H H H H H H H H H H H H H H 0.244436 -0.303732 -0.739426 -0.705987 -0.706031 0.364390 -0.787944 -0.799080 0.204350 0.214053 0.208832 0.214029 0.214584 0.217921 0.202960 0.214630 0.202949 0.217909 0.213662 0.213693 0.227981 0.228245 0.218744 0.218832 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 C C C C C C C C 0.244436 -0.099382 -0.102512 -0.070522 -0.070543 0.364390 -0.132608 -0.133259 0.00000 -1.26579653e-01 7.99191645e-02 -1.53919590e-04 1.08837707e+02 -4.27278299e+00 8.26305792e+01 1.79638424e-03 -2.49838632e-03 7.24052400e+01 -0.0005 -0.0004 0.0007 11.9999 14.3269 25.4511 54.8508 115.6774 146.3579 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 53.7992 115.6630 146.3503 187.4313 187.7217 221.5327 238.5995 277.0469 296.2751 316.6561 339.4993 369.3789 410.6788 431.1031 493.5554 548.5134 752.0485 813.2051 832.2852 918.3917 924.9681 935.4688 939.8010 946.5279 993.5156 1023.4324 1024.0509 1074.6768 1081.9731 1167.0103 1207.5420 1239.5195 1258.7440 1364.4421 1365.7984 1374.9236 1387.4980 1398.4223 1403.2618 1451.9900 1459.2988 1460.3065 1464.9313 1467.6842 1471.0028 1476.4740 1483.0017 1486.9857 1495.5150 1682.8145 2955.1126 2964.6418 2965.6833 2969.7712 2974.5590 3024.7456 3028.6094 3057.7010 3059.8816 3064.0552 3065.2534 3072.0105 3079.3874 3082.7215 3085.9787 3124.8366 1.6689 1.8753 1.2491 2.3702 1.0775 1.2395 1.0772 1.0767 2.6150 2.5742 2.3525 2.3184 2.3667 2.2538 2.0881 2.7565 3.7444 3.2382 1.4066 1.6745 1.7206 1.7306 1.1982 1.5799 1.2441 1.3796 1.4184 1.5473 1.6613 2.2465 3.0435 3.2249 3.1539 1.2367 1.2302 1.1886 1.3443 1.2386 1.2013 1.0511 1.0593 1.0493 1.0483 1.0472 1.0670 1.0485 1.0642 1.0505 1.0630 6.7872 1.0376 1.0407 1.0345 1.0361 1.0368 1.0970 1.0962 1.0918 1.0993 1.0970 1.0998 1.0982 1.0971 1.0988 1.0982 1.0925 0.0028 0.0148 0.0158 0.0491 0.0224 0.0358 0.0361 0.0487 0.1352 0.1521 0.1598 0.1864 0.2352 0.2468 0.2997 0.4886 1.2477 1.2617 0.5741 0.8321 0.8673 0.8923 0.6235 0.8339 0.7235 0.8514 0.8764 1.0529 1.1459 1.8027 2.6147 2.9192 2.9442 1.3565 1.3521 1.3238 1.5248 1.4271 1.3937 1.3056 1.3291 1.3183 1.3254 1.3291 1.3603 1.3467 1.3790 1.3685 1.4008 11.3244 5.3384 5.3892 5.3609 5.3838 5.4050 5.9131 5.9241 6.0145 6.0643 6.0682 6.0882 6.1064 6.1298 6.1521 6.1621 6.2852 0.2401 0.7530 0.4743 0.0357 0.0024 0.3073 0.0789 0.0268 0.0224 0.0036 1.7354 0.7314 3.2575 0.7842 3.2435 0.6734 0.2697 2.3336 17.4095 0.5549 5.2334 4.0364 0.0040 0.1547 4.0740 0.1434 3.7929 25.6920 3.8495 6.2297 12.5412 11.2688 12.2290 1.6398 16.5363 23.2073 28.6853 13.4188 2.7036 0.0018 6.4690 9.9254 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