Gaussian 09 GINC-KIMIK2065 CBGUSER 000219403 EM64L-G09RevD.01 28-Nov-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 168.10849999999994 0 1 AuxInfo=1/0/N:13,9,10,7,8,12,11,6,5,4,3,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1/rA:23O1ONN2C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;s2;s3;;s5;s5;s6s7;s6s8;s1s3;s4s6;s11;s7;s8;s9;s10;s3;s12;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31915.inp" -scrdir="/scratch/" chk=000219403.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 000219403 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 2 3 3 3 4 5 5 6 6 6 7 7 8 8 9 10 11 12 13 13 13 11 4 23 5 11 18 12 7 8 9 10 12 9 14 10 15 16 17 13 19 20 21 22 1.2125 1.3926 1.0141 1.429 1.4174 1.022 1.3039 1.4131 1.4058 1.4073 1.4066 1.4723 1.3916 1.0869 1.3927 1.0966 1.0906 1.0939 1.5035 1.1032 1.098 1.1042 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 5 11 2 3 3 7 9 9 10 5 5 9 5 5 10 6 6 7 6 6 8 1 1 3 4 4 6 11 11 11 20 20 21 2 3 3 3 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 13 13 13 13 13 13 23 11 18 18 12 7 8 8 10 12 12 9 14 14 10 15 15 7 16 16 8 17 17 3 13 13 6 19 19 20 21 22 21 22 22 102.8111 126.1694 115.5208 118.3097 111.7241 117.2852 122.6401 120.0747 119.1387 118.6759 122.1854 119.6371 120.8013 119.5616 119.6322 120.4202 119.9476 120.6876 120.033 119.2794 120.8297 119.7286 119.4416 122.5566 123.9574 113.486 120.2983 123.6052 116.0966 112.6679 109.6051 112.6609 106.6936 108.1802 106.6926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 11 11 18 18 5 5 18 18 2 2 3 3 8 8 3 3 7 7 10 10 12 12 9 9 12 12 9 9 10 10 5 5 14 14 5 5 15 15 1 1 1 3 3 3 2 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 4 5 5 5 5 11 11 11 11 12 12 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 13 13 12 7 8 7 8 1 13 1 13 6 19 9 14 9 14 10 15 10 15 7 16 7 16 8 17 8 17 4 19 4 19 6 16 6 16 6 17 6 17 20 21 22 20 21 22 -179.9931 -179.9414 0.0644 0.042 -179.9521 -0.0084 179.9959 -179.9914 0.0129 179.9823 0.0072 -179.9914 0.0101 0.0029 -179.9956 179.9918 -0.0128 -0.0022 179.9931 -0.0003 179.998 180.0 -0.0018 0.0011 -179.9982 -179.9992 0.0015 179.9922 -0.0309 -0.0075 179.9694 -0.0017 -180.0 179.9968 -0.0014 0.0002 179.9994 -179.9952 0.0041 118.6646 0.0303 -118.5983 -61.3397 -179.974 61.3973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 113 138 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 23 23 23 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= 4851 NPrTT= 25056 LenC2= 4357 LenP2D= 14981. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 5.37D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00720 0.01020 0.01133 0.01308 0.01385 0.01393 0.01462 0.01715 0.01760 0.01786 0.01972 0.02035 0.02048 0.02081 0.02098 0.02119 0.02124 0.02962 0.07212 0.07476 0.13829 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16178 0.16363 0.21183 0.21998 0.22063 0.22973 0.23165 0.24141 0.24996 0.25000 0.25368 0.30718 0.31968 0.33197 0.33448 0.33903 0.33926 0.34045 0.34367 0.34749 0.35120 0.35721 0.37946 0.40764 0.41442 0.42098 0.44008 0.44281 0.44453 0.45375 0.45600 0.48296 0.51966 0.67249 0.91866 RFO step: Lambda=-1.99198980D-05 EMin= 7.20090936D-03 1 2 3 0.00219954 0.00000541 0.00000000 0.00000360 0.00000066 0.00000066 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 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 2.39107 2.76003 1.87159 2.68421 2.64883 1.93383 2.49110 2.68749 2.69302 2.68867 2.69192 2.77042 2.65513 2.07570 2.65442 2.06182 2.07275 2.06887 2.89263 2.08435 2.09041 2.07723 2.09041 1.79515 2.25250 2.01107 2.01961 1.91296 2.05067 2.14957 2.08294 2.06355 2.07633 2.14331 2.10243 2.09247 2.08829 2.08783 2.08109 2.11426 2.10829 2.08899 2.08591 2.12134 2.07178 2.09007 2.15784 2.14617 1.97918 2.11657 2.10236 2.06426 1.94099 1.89593 1.94090 1.89838 1.88846 1.89835 3.14150 -3.14128 0.00034 0.00024 -3.14133 -0.00002 3.14149 -3.14153 -0.00003 -3.14156 -0.00003 -3.14158 0.00005 -0.00001 -3.14156 -3.14158 -0.00002 0.00003 -3.14159 0.00003 3.14159 -3.14155 0.00000 -0.00001 3.14157 3.14158 -0.00004 3.14148 -0.00005 -0.00010 3.14155 -0.00003 -3.14158 3.14153 -0.00003 -0.00003 3.14159 -3.14158 0.00003 2.08916 0.00048 -2.08811 -1.05235 -3.14102 1.05357 -0.00161 0.00176 0.00085 0.00062 -0.00027 0.00000 -0.00014 -0.00029 -0.00014 -0.00043 -0.00022 0.00019 -0.00006 -0.00031 -0.00033 0.00004 -0.00016 -0.00005 -0.00058 -0.00003 -0.00017 -0.00009 -0.00017 -0.00048 -0.00005 -0.00016 0.00021 -0.00062 -0.00006 0.00002 0.00003 0.00006 0.00002 -0.00008 -0.00010 0.00005 0.00004 0.00001 -0.00016 0.00016 0.00003 -0.00007 0.00004 -0.00003 0.00001 0.00003 0.00007 -0.00051 0.00044 0.00004 -0.00002 -0.00002 0.00027 -0.00019 0.00028 -0.00009 -0.00018 -0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00000 0.00007 -0.00007 0.00000 0.00007 0.00006 0.00287 0.00148 0.00003 -0.00107 0.00006 0.00050 -0.00097 -0.00017 -0.00075 -0.00069 -0.00074 -0.00110 -0.00047 -0.00130 0.00011 -0.00037 0.00006 -0.00108 -0.00040 -0.00042 -0.00009 -0.00042 -0.00052 0.00100 -0.00034 -0.00066 0.00047 -0.00060 0.00044 0.00015 0.00020 -0.00001 -0.00019 -0.00014 0.00007 0.00007 -0.00009 -0.00043 0.00052 0.00001 0.00003 -0.00004 -0.00013 0.00009 0.00004 0.00072 -0.00211 0.00140 0.00037 -0.00102 0.00064 -0.00062 -0.00026 -0.00062 0.00059 0.00036 0.00059 -0.00002 -0.00006 -0.00006 -0.00004 -0.00005 0.00003 -0.00001 0.00002 -0.00003 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -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 0.00001 0.00003 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00017 -0.00002 -0.00021 0.00022 0.00002 -0.00017 -0.00112 0.00368 0.00083 0.00151 -0.00041 0.00000 -0.00039 0.00002 0.00001 -0.00040 0.00016 0.00097 0.00079 -0.00055 0.00018 0.00002 -0.00019 -0.00020 -0.00097 0.00019 -0.00017 -0.00036 -0.00016 -0.00363 -0.00085 -0.00088 0.00173 -0.00404 0.00036 -0.00044 0.00008 0.00001 0.00016 -0.00016 -0.00029 0.00010 0.00018 0.00008 -0.00116 0.00108 0.00017 -0.00058 0.00041 -0.00005 -0.00018 0.00023 -0.00020 -0.00110 0.00130 0.00004 0.00011 -0.00015 0.00241 -0.00185 0.00244 -0.00114 -0.00085 -0.00114 0.00011 -0.00016 -0.00019 -0.00007 -0.00009 -0.00027 0.00040 -0.00036 0.00031 -0.00010 0.00001 -0.00004 -0.00004 -0.00001 -0.00002 0.00003 0.00005 0.00000 0.00002 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00008 -0.00002 0.00009 -0.00002 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00003 -0.00080 0.00032 0.00142 -0.00146 -0.00035 0.00076 -0.00106 0.00656 0.00231 0.00155 -0.00148 0.00006 0.00011 -0.00095 -0.00016 -0.00115 -0.00053 0.00023 -0.00031 -0.00102 -0.00112 0.00013 -0.00057 -0.00014 -0.00205 -0.00021 -0.00059 -0.00045 -0.00058 -0.00415 0.00015 -0.00123 0.00108 -0.00357 -0.00024 0.00000 0.00024 0.00020 0.00015 -0.00035 -0.00043 0.00017 0.00026 -0.00002 -0.00159 0.00160 0.00018 -0.00055 0.00037 -0.00018 -0.00009 0.00027 0.00051 -0.00321 0.00270 0.00042 -0.00091 0.00050 0.00179 -0.00211 0.00182 -0.00054 -0.00049 -0.00055 0.00009 -0.00022 -0.00025 -0.00011 -0.00014 -0.00024 0.00039 -0.00034 0.00028 -0.00008 0.00001 -0.00005 -0.00005 -0.00002 -0.00003 0.00004 0.00006 0.00001 0.00003 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00009 0.00000 0.00010 0.00001 0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00003 -0.00063 0.00030 0.00121 -0.00125 -0.00032 0.00059 2.39001 2.76659 1.87390 2.68576 2.64736 1.93389 2.49121 2.68654 2.69286 2.68752 2.69139 2.77065 2.65482 2.07467 2.65330 2.06195 2.07219 2.06874 2.89058 2.08413 2.08982 2.07678 2.08982 1.79100 2.25265 2.00985 2.02069 1.90939 2.05043 2.14957 2.08318 2.06375 2.07647 2.14296 2.10200 2.09264 2.08855 2.08782 2.07950 2.11587 2.10847 2.08844 2.08628 2.12115 2.07169 2.09034 2.15836 2.14296 1.98187 2.11698 2.10145 2.06475 1.94278 1.89382 1.94272 1.89784 1.88797 1.89781 -3.14159 -3.14150 0.00009 0.00013 -3.14147 -0.00025 -3.14131 3.14131 0.00025 3.14155 -0.00002 3.14156 0.00000 -0.00003 -3.14159 -3.14155 0.00004 0.00004 -3.14156 0.00003 -3.14158 -3.14155 0.00002 -0.00002 3.14157 3.14156 -0.00004 3.14157 -0.00005 0.00000 3.14156 -0.00001 -3.14158 3.14155 -0.00002 -0.00002 3.14158 3.14158 0.00000 2.08853 0.00078 -2.08690 -1.05360 -3.14134 1.05417 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001760 0.000302 0.007426 0.002199 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.488158e-05 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 2 2 3 3 3 4 5 5 6 6 6 7 7 8 8 9 10 11 12 13 13 13 11 4 23 5 11 18 12 7 8 9 10 12 9 14 10 15 16 17 13 19 20 21 22 1.2653 1.4605 0.9904 1.4204 1.4017 1.0233 1.3182 1.4222 1.4251 1.4228 1.4245 1.466 1.405 1.0984 1.4047 1.0911 1.0969 1.0948 1.5307 1.103 1.1062 1.0992 1.1062 -DE/DX = -0.0016|-DE/DX = 0.0018|-DE/DX = 0.0009|-DE/DX = 0.0006|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002 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 4 5 5 11 2 3 3 7 9 9 10 5 5 9 5 5 10 6 6 7 6 6 8 1 1 3 4 4 6 11 11 11 20 20 21 2 3 3 3 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 13 13 13 13 13 13 23 11 18 18 12 7 8 8 10 12 12 9 14 14 10 15 15 7 16 16 8 17 17 3 13 13 6 19 19 20 21 22 21 22 22 102.8548 129.0589 115.226 115.7151 109.6044 117.4945 123.1615 119.3439 118.2325 118.9647 122.8027 120.4601 119.8895 119.6504 119.6239 119.2376 121.1385 120.7959 119.6902 119.5139 121.5437 118.704 119.7523 123.6353 122.9662 113.3985 121.2705 120.4563 118.2732 111.2105 108.6286 111.2055 108.7691 108.2008 108.7676 -DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001 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 23 11 11 18 18 5 5 18 18 2 2 3 3 8 8 3 3 7 7 10 10 12 12 9 9 12 12 9 9 10 10 5 5 14 14 5 5 15 15 1 1 1 3 3 2 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 4 5 5 5 5 11 11 11 11 12 12 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 13 12 7 8 7 8 1 13 1 13 6 19 9 14 9 14 10 15 10 15 7 16 7 16 8 17 8 17 4 19 4 19 6 16 6 16 6 17 6 17 20 21 22 20 21 -180.0051 -179.9822 0.0193 0.0136 -179.9849 -0.0009 -180.006 180.0033 -0.0018 180.002 -0.0015 180.0009 0.0031 -0.0004 -179.9982 -179.9995 -0.0014 0.0019 -180.0 0.002 -180.0003 -179.9975 0.0002 -0.0005 179.9984 179.999 -0.0021 179.9937 -0.0028 -0.0058 179.9977 -0.0015 -179.9993 179.9963 -0.0014 -0.0015 179.9996 180.0004 0.0015 119.6999 0.0277 -119.6397 -60.295 -179.9672 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:13,9,10,7,8,12,11,6,5,4,3,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1/rA:23O1ONN2C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;s2;s3;;s5;s5;s6s7;s6s8;s1s3;s4s6;s11;s7;s8;s9;s10;s3;s12;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.384438 0.000000 2.308403 7.818366 0.000000 6.992051 1.392562 6.497026 0.000000 2.916200 6.393156 1.429013 5.082901 0.000000 5.219446 3.625324 4.236643 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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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 1.13242 0.85927 0.97092 0.83765 1.31980 1.08683 1.01306 0.41348 0.21244 0.37131 1.13247 0.85926 0.96189 0.93483 0.93854 1.12249 1.33517 0.23472 0.34986 0.53249 1.15917 0.83111 0.82317 0.75650 0.96399 0.98002 1.16667 0.13379 0.15417 0.49548 1.16008 0.82993 0.92126 0.78510 0.77287 1.15254 0.88086 -0.01518 0.27911 0.28831 1.17440 0.81407 0.76825 0.29335 0.81005 0.96144 0.80286 -0.10062 -0.20874 0.19687 1.17433 0.81401 0.75785 0.39409 0.90045 0.92971 0.79372 -0.11514 -0.32388 0.21356 1.17430 0.81409 0.74620 0.53919 0.92979 0.91792 0.80001 0.14241 0.13152 0.26357 1.17432 0.81403 0.74951 0.55386 0.93995 0.93845 0.76330 0.03214 0.13090 0.23620 1.17436 0.81403 0.75267 0.53859 0.93056 0.93442 0.76232 0.12341 0.10998 0.24817 1.17436 0.81396 0.75130 0.57885 0.93318 0.94675 0.74380 0.08182 0.14064 0.22532 1.17451 0.81416 0.79554 0.21680 0.90831 0.85431 0.73941 0.05233 0.06215 0.15055 1.17437 0.81406 0.76861 0.50441 0.92304 0.90185 0.78060 0.10100 0.14979 0.22574 1.17415 0.81428 0.72506 0.72005 0.88164 0.94547 0.93061 0.16075 0.26041 0.20690 0.51999 0.25439 0.50251 0.18750 0.51831 0.25118 0.51274 0.22057 0.49823 0.19753 0.50924 0.26456 0.50756 0.24993 0.50339 0.23098 0.50755 0.24991 0.47324 0.15122 1.7778 3.3365 -0.0054 3.7806 -60.3462 -69.7107 -79.3293 15.7185 -0.0330 -0.0298 9.4492 0.0847 -9.5339 15.7185 -0.0330 -0.0298 24.9953 9.9871 0.0441 -34.0860 -7.8996 0.0652 2.0863 -3.9603 -0.0372 0.0914 -3555.2090 -497.3791 -86.8918 357.8924 -1.0321 47.8091 0.3859 -0.1095 0.6499 -668.7598 -711.4433 -112.3868 -0.1419 -0.1759 -4.6815 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:13,9,10,7,8,12,11,6,5,4,3,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1/rA:23O1ONN2C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;s2;s3;;s5;s5;s6s7;s6s8;s1s3;s4s6;s11;s7;s8;s9;s10;s3;s12;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.631313 0.000000 2.351707 7.917504 0.000000 7.174271 1.460545 6.555789 0.000000 2.998002 6.499051 1.420424 5.148615 0.000000 5.368240 3.675938 4.273507 2.427623 2.854419 0.000000 4.397197 6.057518 2.430086 4.883407 1.422157 2.458736 0.000000 2.923074 5.766470 2.502593 4.326534 1.425084 2.468978 2.457593 0.000000 5.392378 4.747733 3.727128 3.699458 2.454090 1.422781 1.405034 2.832957 0.000000 4.277672 4.367763 3.768000 2.922884 2.445995 1.424501 2.816405 1.404660 2.443569 0.000000 1.265299 8.820411 1.401702 7.397019 2.547846 5.301083 3.779574 3.084959 4.990814 4.485205 0.000000 6.747364 2.272209 5.738277 1.318236 4.320005 1.466042 3.785825 3.824326 2.488740 2.537958 6.753811 0.000000 2.460058 10.269934 2.451938 8.865718 3.837428 6.679304 4.838636 4.586398 6.173456 5.974635 1.530716 8.144366 0.000000 4.905708 6.916525 2.643255 5.839504 2.187678 3.450193 1.098412 3.454516 2.169699 3.914813 4.041635 4.657676 4.790848 0.000000 2.205526 6.464564 2.745223 5.004079 2.177198 3.461168 3.442736 1.091069 3.923962 2.179110 2.791504 4.714165 4.315032 4.351658 0.000000 6.427659 4.770909 4.596201 4.011505 3.444333 2.184797 2.166938 3.929798 1.096853 3.441509 5.928213 2.696274 6.998665 2.488773 5.020779 0.000000 4.717710 4.053866 4.663706 2.612566 3.439204 2.173901 3.911174 2.167475 3.432621 1.094800 5.170953 2.757989 6.696684 5.009573 2.512211 4.343103 0.000000 3.222961 8.445812 1.023338 7.153168 2.074566 4.770234 2.535453 3.382004 3.937516 4.520535 2.063192 6.202211 2.500666 2.297951 3.749733 4.620449 5.496008 0.000000 7.578052 2.405229 6.303634 2.104361 4.921601 2.213087 4.094222 4.681237 2.691437 3.510315 7.443145 1.102988 8.750792 4.772044 5.649115 2.429762 3.848530 6.617065 0.000000 3.183818 10.555401 2.755298 9.184228 4.124098 6.937128 4.950243 5.013517 6.309592 6.355000 2.189062 8.391472 1.106196 4.758252 4.861134 7.053025 7.136622 2.550721 8.925539 0.000000 2.570426 10.951465 3.371369 9.517217 4.673246 7.451963 5.799167 5.191049 7.085153 6.595608 2.150891 8.904011 1.099222 5.841009 4.706285 7.966087 7.192591 3.570544 9.586912 1.792885 0.000000 3.183448 10.555761 2.755735 9.184511 4.124512 6.937549 4.951018 5.013543 6.310290 6.355122 2.189000 8.391910 1.106196 4.759327 4.860824 7.053886 7.136563 2.551525 8.926132 1.792138 1.792868 0.000000 8.962624 0.990404 8.484724 1.938490 7.082631 4.351477 6.794227 6.193683 5.547395 4.793411 9.277940 3.062770 10.765464 7.712227 6.761691 5.675679 4.262615 9.091605 3.365095 11.095788 11.374988 11.096060 0.000000 2.8403403 0.2953014 0.2679503 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= 146 146 146 146 146 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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= 4851 NPrTT= 25056 LenC2= 4337 LenP2D= 14876. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 5.82D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 145 145 145 145 145 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -607.847154883138 -607.803078167089 0.044076716050 -608.016686624130 -0.213608457042 -608.041851765514 -0.025165141384 -608.091778735822 -0.049926970308 -608.094964448836 -0.003185713014 -608.095401902054 -0.000437453218 -608.095467411987 -0.000065509934 -608.095485129210 -0.000017717223 -608.095487581100 -0.000002451890 -608.095487193128 0.000000387973 -608.095487791705 -0.000000598577 -608.095487789797 0.000000001908 -608.095487805978 -0.000000016180 -608.095487807954 -0.000000001977 -608.095487807999 -0.000000000045 -608.095487808013 -0.000000000014 -608.095487808018 -0.000000000005 -608.095487808 18 6.057569089314e+02 -2.851535774515e+03 9.220276040803e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 402653184 MDV= 338431814 LenX= 338431814 LenY= 338408873 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.99425430e-01 1.31269409e+00 -2.13678282e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.014100825 -0.072249522 0.000135245 -0.043948604 -0.017682017 0.000050398 -0.002817339 -0.006054804 0.000001903 0.028649259 -0.011177048 0.000025448 0.019181671 0.009472589 -0.000015916 -0.019268441 -0.000990053 -0.000013036 0.002700395 -0.000625199 0.000006933 0.002587696 -0.017941788 0.000049689 -0.003204781 0.006886156 -0.000018624 -0.001295683 -0.008506344 0.000018522 0.003826518 0.070435320 -0.000131391 0.016021728 0.012264457 -0.000003055 0.018922898 -0.003027848 0.000012357 0.004297810 0.005626498 -0.000014990 -0.001632277 0.005469331 -0.000011892 -0.002972593 0.003032208 -0.000009678 -0.001505261 0.000699394 -0.000000715 0.002121673 -0.000699442 -0.000000637 -0.004705808 -0.002173214 -0.000006222 -0.001162217 0.004228782 -0.003784969 -0.003370974 -0.000119057 0.000000841 -0.001162000 0.004232520 0.003764270 0.002837153 0.018899081 -0.000054483 0.072249522 0.015360557 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -608.105109353913 -608.105189444293 -0.000080090379 -608.105139921558 0.000049522735 -608.105223627544 -0.000083705986 -608.105226013400 -0.000002385856 -608.105242605285 -0.000016591885 -608.105242243902 0.000000361383 -608.105242780317 -0.000000536415 -608.105242794057 -0.000000013740 -608.105242809819 -0.000000015762 -608.105242812364 -0.000000002545 -608.105242812393 -0.000000000028 -608.105242812404 -0.000000000012 -608.105242812391 0.000000000013 -608.105242812 14 6.052306753501e+02 -2.834027295193e+03 9.135129485002e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 402653184 MDV= 338431814 LenX= 338431814 LenY= 338408873 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 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 -18.800117 -18.747677 -14.053638 -14.049658 -10.018156 -9.965342 -9.937189 -9.924056 -9.920026 -9.919378 -9.913603 -9.910144 -9.906530 -0.981140 -0.960468 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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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 1.13253 0.85919 0.97428 0.86302 1.32165 1.04242 1.01186 0.43672 0.22549 0.38521 1.13252 0.85925 0.96509 0.93374 0.91208 1.12686 1.33891 0.24873 0.35339 0.54823 1.15915 0.83111 0.82485 0.74618 0.97014 0.98521 1.16282 0.11822 0.15338 0.48569 1.16023 0.82980 0.92868 0.82171 0.74039 1.13390 0.87583 0.01405 0.27428 0.29273 1.17441 0.81411 0.76766 0.30372 0.80874 0.95673 0.79968 -0.10438 -0.20777 0.19782 1.17435 0.81403 0.75703 0.40762 0.89639 0.92250 0.79251 -0.11927 -0.32094 0.21749 1.17433 0.81411 0.74550 0.55329 0.92339 0.91061 0.79717 0.14032 0.12223 0.26596 1.17435 0.81405 0.75072 0.55913 0.93221 0.93274 0.76052 0.04480 0.13300 0.23712 1.17439 0.81405 0.75262 0.55349 0.92306 0.92898 0.75634 0.11968 0.10770 0.24859 1.17439 0.81398 0.75188 0.58567 0.92624 0.94167 0.73989 0.07893 0.13341 0.22784 1.17458 0.81419 0.79400 0.24795 0.89203 0.84511 0.72883 0.07272 0.05284 0.16409 1.17439 0.81404 0.77147 0.50931 0.92273 0.90350 0.76922 0.08629 0.15174 0.22514 1.17419 0.81430 0.72475 0.72712 0.87384 0.93999 0.92490 0.16408 0.25454 0.20089 0.51518 0.26623 0.50508 0.18540 0.51499 0.25536 0.51204 0.22328 0.49793 0.19247 0.50819 0.25532 0.50487 0.25788 0.50472 0.22453 0.50486 0.25784 0.48564 0.14512 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 O O N N C C C C C C C C C H H H H H H H H H H -0.252353 -0.418797 -0.436757 -0.071600 0.489277 0.458281 -0.446897 -0.338640 -0.378897 -0.373896 0.213645 -0.327844 -0.798595 0.218592 0.309522 0.229644 0.264686 0.309605 0.236491 0.237250 0.270753 0.237292 0.369239 0.00000 7.11283443e-01 1.52236478e+00 -3.72070083e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8079 3.8695 -0.0095 4.2710 -63.2528 -70.9774 -79.6932 16.5570 -0.0378 -0.0224 8.0550 0.3304 -8.3854 16.5570 -0.0378 -0.0224 18.9687 16.0889 0.0080 -33.7942 1.7133 -0.0076 1.7314 -2.3869 -0.0614 0.0893 -3689.8229 -503.0620 -87.7112 389.3146 -1.0895 47.9245 0.4300 -0.1789 0.6481 -719.2940 -738.5391 -112.0035 0.0043 -0.1864 -1.9634 0 -608.1052428 3.58E-9 5.009E-4 5.9887096,0.2456371,-6.2343467,12.3097113,-0.0281401,-0.0166666 C01 [X(C9H10N2O2)] 0.7112834 1.5223648 -0.0037207 @ 0.000567935 0.001526095 0.000002735 -0.001545798 0.001600529 -0.000004192 0.000958209 -0.000238893 0.000001222 0.001918542 -0.000721591 0.000002130 -0.000863774 0.000001148 0.000003423 0.000544441 0.000301713 0.000001300 0.000310499 0.000128226 0.000000468 -0.000470028 0.000048737 -0.000003157 -0.000154781 -0.000274374 -0.000000354 0.000140306 0.000142053 0.000000008 -0.000228110 -0.000962815 -0.000013514 -0.000463914 -0.000045465 -0.000002419 -0.000742939 -0.000198103 0.000006456 -0.000146815 -0.000276089 0.000001469 0.000151242 0.000054932 0.000001229 0.000036398 -0.000165703 0.000000551 0.000015832 0.000048478 -0.000000373 -0.000182278 0.000070485 -0.000001137 0.000012323 -0.000025402 0.000000276 0.000168640 -0.000086553 0.000178911 -0.000091169 0.000044790 0.000000331 0.000170787 -0.000085976 -0.000178348 -0.000105547 -0.000886220 0.000002984 168.10849999999994 AuxInfo=1/0/N:13,9,10,7,8,12,11,6,5,4,3,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1/rA:23O1ONN2C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;s2;s3;;s5;s5;s6s7;s6s8;s1s3;s4s6;s11;s7;s8;s9;s10;s3;s12;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000219403 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H10N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 168.10849999999994 0 1 AuxInfo=1/0/N:13,9,10,7,8,12,11,6,5,4,3,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1/rA:23O1ONN2C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;s2;s3;;s5;s5;s6s7;s6s8;s1s3;s4s6;s11;s7;s8;s9;s10;s3;s12;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15563.inp" -scrdir="/scratch/" chk=000219403-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 000219403 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001921 0.000501 0.009225 0.003198 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.888908e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 707.1784133317 150 352 150 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 23 23 23 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 0 168.10849999999994 AuxInfo=1/0/N:13,9,10,7,8,12,11,6,5,4,3,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1/rA:23O1ONN2C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;s2;s3;;s5;s5;s6s7;s6s8;s1s3;s4s6;s11;s7;s8;s9;s10;s3;s12;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.631313 0.000000 2.351707 7.917504 0.000000 7.174271 1.460545 6.555789 0.000000 2.998002 6.499051 1.420424 5.148616 0.000000 5.368240 3.675938 4.273507 2.427624 2.854419 0.000000 4.397197 6.057518 2.430086 4.883408 1.422158 2.458737 0.000000 2.923074 5.766470 2.502594 4.326534 1.425084 2.468977 2.457593 0.000000 5.392379 4.747733 3.727129 3.699458 2.454090 1.422782 1.405034 2.832958 0.000000 4.277672 4.367763 3.768000 2.922884 2.445995 1.424501 2.816405 1.404660 2.443568 0.000000 1.265299 8.820411 1.401702 7.397019 2.547846 5.301084 3.779574 3.084959 4.990814 4.485206 0.000000 6.747364 2.272209 5.738277 1.318236 4.320005 1.466042 3.785826 3.824326 2.488740 2.537958 6.753811 0.000000 2.460057 10.269934 2.451938 8.865718 3.837428 6.679304 4.838636 4.586398 6.173457 5.974635 1.530715 8.144367 0.000000 4.905708 6.916525 2.643255 5.839505 2.187678 3.450193 1.098411 3.454516 2.169699 3.914813 4.041636 4.657676 4.790848 0.000000 2.205527 6.464564 2.745223 5.004079 2.177198 3.461167 3.442736 1.091069 3.923961 2.179110 2.791505 4.714164 4.315032 4.351658 0.000000 6.427659 4.770909 4.596200 4.011506 3.444333 2.184797 2.166938 3.929798 1.096853 3.441509 5.928213 2.696274 6.998666 2.488773 5.020778 0.000000 4.717711 4.053865 4.663706 2.612566 3.439205 2.173901 3.911175 2.167476 3.432621 1.094801 5.170954 2.757989 6.696684 5.009574 2.512211 4.343103 0.000000 3.222960 8.445812 1.023338 7.153169 2.074565 4.770234 2.535453 3.382003 3.937517 4.520534 2.063192 6.202211 2.500665 2.297952 3.749733 4.620449 5.496009 0.000000 7.578052 2.405229 6.303634 2.104362 4.921601 2.213087 4.094222 4.681237 2.691436 3.510315 7.443146 1.102988 8.750793 4.772043 5.649115 2.429762 3.848531 6.617065 0.000000 3.183818 10.555401 2.755297 9.184228 4.124098 6.937127 4.950242 5.013517 6.309592 6.355000 2.189062 8.391471 1.106196 4.758251 4.861134 7.053024 7.136622 2.550720 8.925538 0.000000 2.570425 10.951464 3.371369 9.517216 4.673246 7.451962 5.799167 5.191049 7.085153 6.595607 2.150890 8.904011 1.099221 5.841009 4.706285 7.966087 7.192591 3.570543 9.586912 1.792885 0.000000 3.183447 10.555761 2.755735 9.184511 4.124511 6.937549 4.951018 5.013543 6.310290 6.355122 2.188999 8.391910 1.106196 4.759327 4.860824 7.053887 7.136563 2.551525 8.926132 1.792138 1.792868 0.000000 8.962624 0.990404 8.484724 1.938489 7.082630 4.351477 6.794227 6.193683 5.547394 4.793411 9.277940 3.062769 10.765464 7.712227 6.761690 5.675679 4.262614 9.091605 3.365095 11.095788 11.374988 11.096059 0.000000 C9H10N2O2 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 0 168.10849999999994 AuxInfo=1/0/N:13,9,10,7,8,12,11,6,5,4,3,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1/rA:23O1ONN2C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;s2;s3;;s5;s5;s6s7;s6s8;s1s3;s4s6;s11;s7;s8;s9;s10;s3;s12;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.8403401 0.2953014 0.2679502 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= 4851 NPrTT= 25056 LenC2= 4337 LenP2D= 14876. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 5.82D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 145 145 145 145 145 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -607.857808000131 -607.755931411486 0.101876588645 -608.022345986818 -0.266414575332 -608.059634120678 -0.037288133860 -608.098006556217 -0.038372435539 -608.104355184094 -0.006348627877 -608.105138344770 -0.000783160676 -608.105215645343 -0.000077300573 -608.105237681537 -0.000022036194 -608.105237561445 0.000000120092 -608.105236901787 0.000000659659 -608.105237847430 -0.000000945643 -608.105237835935 0.000000011494 -608.105237857770 -0.000000021834 -608.105237860588 -0.000000002819 -608.105237860650 -0.000000000062 -608.105237860686 -0.000000000036 -608.105237860680 0.000000000006 -608.105237861 18 6.052306940624e+02 -2.834027287612e+03 9.135129423571e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943019. IVT= 88144 IEndB= 88144 NGot= 402653184 MDV= 338431566 LenX= 338431566 LenY= 338408625 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= 11325 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652800 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65861814. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.72D-15 1.39D-09 XBig12= 7.83D+02 2.53D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.72D-15 1.39D-09 XBig12= 2.16D+02 3.17D+00. 69 vectors produced by pass 2 Test12= 6.72D-15 1.39D-09 XBig12= 7.72D-01 1.33D-01. 69 vectors produced by pass 3 Test12= 6.72D-15 1.39D-09 XBig12= 9.82D-04 5.26D-03. 53 vectors produced by pass 4 Test12= 6.72D-15 1.39D-09 XBig12= 1.04D-07 4.12D-05. 9 vectors produced by pass 5 Test12= 6.72D-15 1.39D-09 XBig12= 3.93D-12 1.95D-07. 2 vectors produced by pass 6 Test12= 6.72D-15 1.39D-09 XBig12= 7.49D-16 3.74D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 340 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.740 9.505 119.519 0.003 -0.001 51.763 460.177 31.942 272.536 0.008 -0.001 76.417 (Enter /mnt/data/applications/G09/g09/l716.exe) PT738.400S 2017-11-28T02:23:17.000+01:00 -18.80012 -18.74768 -14.05364 -14.04966 -10.01816 -9.96534 -9.93719 -9.92406 -9.92003 -9.91938 -9.91360 -9.91014 -9.90653 -0.98114 -0.96047 -0.87392 -0.80446 -0.77388 -0.70709 -0.68656 -0.66896 -0.59618 -0.57726 -0.53137 -0.51914 -0.49731 -0.47103 -0.43734 -0.43051 -0.41651 -0.40323 -0.39572 -0.38193 -0.37579 -0.36626 -0.36623 -0.35415 -0.35257 -0.33441 -0.32269 -0.31033 -0.28490 -0.23655 -0.23500 -0.23102 -0.21260 -0.18993 -0.08222 -0.04585 -0.03562 0.01369 0.02129 0.03696 0.07112 0.08528 0.09744 0.10455 0.11680 0.12737 0.13167 0.15435 0.16016 0.16895 0.17042 0.18202 0.19462 0.21014 0.22231 0.24280 0.24724 0.25954 0.26039 0.26815 0.28432 0.29265 0.30383 0.31161 0.31585 0.33177 0.33690 0.34622 0.35231 0.37209 0.38100 0.38261 0.39322 0.41063 0.41790 0.41854 0.43231 0.43760 0.44092 0.45500 0.49348 0.49617 0.50938 0.52222 0.54478 0.56265 0.58160 0.59396 0.61017 0.62511 0.64326 0.65496 0.65897 0.68777 0.69064 0.73612 0.75773 0.78880 0.80805 0.82286 0.85654 0.85980 0.90621 0.91379 0.94670 0.95111 0.96427 0.97311 1.00786 1.04088 1.04651 1.06902 1.10783 1.11829 1.17497 1.20991 1.22407 1.28905 1.35033 1.39961 1.43875 1.46207 1.60433 1.66384 22.27581 22.40063 22.52065 22.56704 22.58535 22.60104 22.65064 22.72383 22.77301 31.46741 31.48135 41.43948 41.53320 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 O O N N C C C C C C C C C H H H H H H H H H H -0.252345 -0.418796 -0.436739 -0.071598 0.489244 0.458277 -0.446903 -0.338600 -0.378890 -0.373895 0.213623 -0.327846 -0.798593 0.218592 0.309517 0.229640 0.264688 0.309601 0.236488 0.237251 0.270752 0.237293 0.369238 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 N C C C C C C C C C -0.252345 -0.049558 -0.127138 -0.071598 0.489244 0.458277 -0.228310 -0.029083 -0.149250 -0.109207 0.213623 -0.091358 -0.053297 0.00000 7.30204442e-01 1.51338241e+00 1.72639855e-04 2.45739996e+02 9.50534139e+00 1.19518511e+02 3.12600442e-03 -1.24541051e-03 5.17631395e+01 -60.8549 -6.2473 -4.8557 -0.0014 -0.0007 0.0006 11.6144 50.7456 69.7755 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 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 -60.8540 50.7369 69.5777 93.3666 107.8361 139.5537 179.0604 234.5854 268.9029 322.9933 392.7935 397.4927 416.9990 422.0336 435.2137 533.8011 549.5794 583.3578 631.5300 648.7186 655.8544 740.0095 812.8763 824.2934 853.3383 874.2765 912.2069 928.3950 936.6993 960.8666 983.6502 1006.0688 1006.7672 1031.1192 1125.3847 1188.8337 1211.1044 1215.8675 1230.7040 1268.6208 1310.0653 1365.2152 1375.2077 1389.8874 1422.0214 1447.7104 1467.7979 1491.7481 1514.9453 1566.2364 1591.8022 1622.9555 1633.1930 2985.2634 3055.3740 3070.3824 3105.0251 3136.3655 3136.7200 3155.9824 3196.5839 3518.6359 3581.9847 1.0581 4.5144 5.0870 5.9936 3.3234 5.0363 4.9206 5.0853 5.9306 5.5946 3.3867 4.8562 2.9709 1.2104 4.6167 2.4618 4.6475 2.9443 7.0533 1.1776 5.7029 3.5550 4.2577 1.4142 4.8056 1.4052 8.5578 6.6860 1.4000 1.4791 1.6895 1.3294 2.5985 1.6583 1.3660 1.1453 1.5175 2.9721 1.4393 2.0664 1.4089 5.1883 1.2491 1.6069 3.9719 1.1667 1.0468 1.9219 3.0640 5.1606 5.7793 5.5862 5.3210 1.0383 1.0895 1.0984 1.0880 1.0959 1.0978 1.0910 1.0951 1.0764 1.0675 0.0023 0.0068 0.0145 0.0308 0.0228 0.0578 0.0930 0.1649 0.2527 0.3439 0.3079 0.4521 0.3044 0.1270 0.5152 0.4133 0.8271 0.5903 1.6574 0.2920 1.4453 1.1470 1.6576 0.5662 2.0618 0.6328 4.1956 3.3953 0.7237 0.8046 0.9631 0.7928 1.5518 1.0388 1.0193 0.9537 1.3114 2.5888 1.2844 1.9594 1.4247 5.6974 1.3918 1.8289 4.7322 1.4407 1.3288 2.5198 4.1432 7.4588 8.6279 8.6693 8.3621 5.4519 5.9925 6.1010 6.1803 6.3516 6.3642 6.4022 6.5928 7.8517 8.0696 0.0740 1.1038 8.5851 0.7670 0.0328 0.0017 9.4563 0.0592 0.5067 1.1102 11.1512 10.2345 9.1069 160.7753 9.8950 33.3777 1.0162 1.1244 0.4125 61.8294 32.0835 0.1246 19.9880 44.3240 48.5234 41.5938 173.8411 34.9680 20.7298 16.4592 28.6360 0.6071 0.4896 8.2818 11.2671 24.5580 59.8525 117.3734 1.7654 49.8066 54.3024 181.6001 70.0616 26.6803 57.9944 48.0159 20.0938 100.6975 310.5922 38.5357 34.1010 85.8921 104.8328 8.8520 19.6544 15.2295 21.0628 15.6950 9.7497 1.2234 3.9197 12.9022 96.9525 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.06 0.00 0.00 0.00 0.11 -0.49 -0.35 0.00 0.00 0.50 -0.11 0.49 -0.35 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.24 0.00 0.00 -0.03 0.00 0.00 0.07 0.00 0.00 -0.12 0.00 0.00 -0.11 0.00 0.00 -0.05 0.00 0.00 -0.25 0.00 0.00 -0.04 0.00 0.00 -0.24 0.00 0.00 0.07 0.00 0.00 0.01 0.00 0.00 0.28 0.00 0.00 0.03 0.00 0.00 -0.32 0.00 0.00 0.04 0.00 0.00 -0.31 0.00 0.00 0.05 0.00 0.00 0.08 0.15 -0.08 0.26 0.00 0.00 0.47 -0.15 0.08 0.26 0.00 0.00 0.28 0.00 0.00 0.37 0.00 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 -0.13 0.00 0.00 -0.07 0.00 0.00 0.05 0.00 0.00 0.10 0.00 0.00 -0.17 0.00 0.00 0.16 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