Gaussian 09 GINC-KIMIK2064 CBGUSER 000066857 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 172.0972 0 1 AuxInfo=1/0/N:11,10,9,7,8,6,12,13,5,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,13.1/rA:21O1OO1NNC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s4;s6;s5s7;s6;s8;s9s10;s1s4;s2s3s12;s7;s9;s10;s11;s4;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13112.inp" -scrdir="/scratch/" chk=000066857.chk nprocshared=4 mem=3GB #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 000066857 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 2 2 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 12 12 13 21 13 6 12 18 8 19 20 7 9 8 14 10 11 15 11 16 17 13 1.2202 1.3417 0.9809 1.215 1.3952 1.3929 1.0179 1.4106 1.0113 1.0114 1.3948 1.3949 1.3948 1.0881 1.3949 1.3949 1.0814 1.3947 1.087 1.0862 1.5167 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 6 6 12 8 8 19 4 4 7 6 6 8 5 5 7 6 6 11 8 8 11 9 9 10 1 1 4 2 2 3 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 21 12 18 18 19 20 20 7 9 9 8 14 14 7 10 10 11 15 15 11 16 16 10 17 17 4 13 13 3 12 12 112.2299 127.8763 115.4022 116.7215 120.0257 120.0425 119.9312 120.0295 119.9708 119.9997 119.9987 120.0899 119.9114 120.0187 119.9796 120.0016 120.0004 124.0847 115.9149 120.0025 120.7028 119.2947 119.9971 120.063 119.9399 129.2724 118.317 112.4105 126.6045 110.2025 123.1929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 12 12 18 18 6 6 18 18 19 19 20 20 4 4 9 9 4 4 7 7 6 6 14 14 5 5 7 7 6 6 15 15 8 8 16 16 1 1 4 4 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 6 6 6 6 12 12 12 12 8 8 8 8 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 3 12 7 9 7 9 1 13 1 13 7 10 7 10 8 14 8 14 11 15 11 15 5 10 5 10 11 16 11 16 10 17 10 17 9 17 9 17 2 3 2 3 -0.0346 -179.949 179.9405 0.0022 -0.0291 -179.9675 0.0669 -179.9969 -179.9639 -0.0276 -179.8803 0.1763 -0.173 179.8835 -179.9336 0.0664 0.0047 -179.9953 179.9384 -0.0507 0.0 -179.989 -179.9482 -0.0047 0.0518 179.9953 179.9435 -0.042 0.0 -179.9855 -0.0047 179.9925 179.9852 -0.0176 0.0048 -179.9925 179.9904 -0.0068 -0.0024 -179.9202 -179.9463 0.1358 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 104 126 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 21 21 21 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= 4465 NPrTT= 23302 LenC2= 4073 LenP2D= 14180. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 5.40D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00546 0.01199 0.01549 0.01551 0.01755 0.01767 0.01786 0.01966 0.02036 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.02461 0.05354 0.11589 0.15193 0.16000 0.16000 0.16000 0.16001 0.16032 0.16198 0.20466 0.21664 0.23034 0.23482 0.23723 0.24999 0.25000 0.25040 0.26226 0.29063 0.35070 0.35148 0.35206 0.35561 0.37782 0.41641 0.42884 0.43406 0.44774 0.45723 0.45745 0.46164 0.46439 0.46494 0.46630 0.48653 0.51107 0.54208 0.55901 0.87406 0.95986 RFO step: Lambda=-3.38026080D-06. 1 2 3 0.00161139 0.00000221 0.00000000 0.00000245 0.00000190 0.00000190 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.38387 2.60140 1.88323 2.37881 2.68769 2.61465 1.94300 2.63700 1.91875 1.91883 2.68048 2.68374 2.68244 2.07540 2.69704 2.66754 2.06004 2.65878 2.07185 2.07082 2.91452 1.91391 2.24451 2.04816 1.99052 2.10543 2.11581 2.06195 2.03515 2.13724 2.11080 2.10272 2.09131 2.08915 2.10808 2.10373 2.07138 2.05801 2.09708 2.12810 2.09308 2.08928 2.10082 2.13038 2.07510 2.07770 2.22790 2.14938 1.90590 2.15792 1.96379 2.16147 0.00172 3.13967 3.14152 0.00001 -0.00010 3.14157 -0.00050 -3.14100 3.14112 0.00062 -3.14147 0.00020 -0.00028 3.14140 -3.14155 0.00004 -0.00003 3.14156 3.14156 -0.00003 0.00004 -3.14154 -3.14152 -0.00001 0.00008 3.14159 3.14154 -0.00004 0.00003 -3.14155 -0.00002 3.14158 3.14156 -0.00003 -0.00001 3.14157 3.14156 -0.00003 0.00240 3.14034 -3.14023 -0.00229 0.00003 -0.00023 -0.00026 -0.00017 -0.00018 0.00005 0.00016 0.00014 -0.00001 0.00001 0.00009 0.00000 0.00006 0.00013 -0.00004 0.00020 0.00013 0.00043 0.00008 -0.00001 0.00014 -0.00006 0.00003 -0.00007 0.00005 -0.00011 -0.00005 0.00016 -0.00009 0.00010 -0.00001 0.00000 0.00003 -0.00003 -0.00019 0.00005 0.00015 0.00005 0.00018 -0.00023 -0.00013 0.00009 0.00005 -0.00005 -0.00002 0.00007 0.00009 0.00045 -0.00054 0.00042 -0.00035 -0.00007 -0.00009 0.00010 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 0.00007 -0.00007 0.00013 -0.00042 -0.00052 -0.00019 -0.00010 -0.00031 0.00033 0.00038 0.00016 0.00001 -0.00001 0.00027 -0.00003 0.00033 0.00030 0.00009 0.00025 0.00031 0.00061 0.00012 0.00012 0.00289 0.00099 -0.00038 0.00036 0.00002 -0.00045 -0.00034 0.00079 -0.00025 0.00038 -0.00014 0.00002 0.00026 -0.00028 -0.00067 0.00034 0.00033 0.00005 0.00050 -0.00055 -0.00056 0.00040 0.00017 0.00030 -0.00060 0.00031 0.00026 0.00161 -0.00187 0.00155 -0.00140 -0.00017 -0.00173 0.00188 0.00006 0.00001 -0.00001 -0.00005 0.00048 -0.00057 0.00054 -0.00051 0.00026 0.00027 -0.00027 -0.00026 -0.00004 -0.00002 0.00001 0.00003 0.00003 0.00003 -0.00002 -0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00002 -0.00002 0.00001 0.00002 0.00002 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00228 0.00134 -0.00128 0.00233 -0.00003 -0.00024 -0.00036 -0.00041 -0.00017 -0.00004 -0.00007 0.00037 -0.00005 0.00000 -0.00011 -0.00005 -0.00019 0.00002 -0.00031 0.00020 0.00003 0.00037 0.00005 -0.00016 -0.00124 -0.00027 0.00042 -0.00067 0.00025 -0.00028 -0.00015 0.00043 0.00022 -0.00001 -0.00021 -0.00005 -0.00001 0.00006 -0.00022 -0.00013 0.00036 0.00041 0.00094 -0.00135 -0.00007 0.00015 -0.00008 -0.00044 0.00029 0.00014 0.00010 0.00022 -0.00032 0.00038 -0.00027 -0.00011 0.00001 0.00005 -0.00002 -0.00004 0.00006 0.00003 0.00002 -0.00010 -0.00006 -0.00018 -0.00012 -0.00017 0.00021 0.00015 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00005 0.00001 -0.00004 0.00002 0.00003 0.00003 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 -0.00019 -0.00015 -0.00008 -0.00004 -0.00045 -0.00076 -0.00055 -0.00050 -0.00049 0.00029 0.00030 0.00052 -0.00004 -0.00001 0.00015 -0.00008 0.00014 0.00032 -0.00022 0.00045 0.00034 0.00098 0.00017 -0.00004 0.00165 0.00072 0.00004 -0.00031 0.00027 -0.00073 -0.00049 0.00122 -0.00002 0.00037 -0.00035 -0.00002 0.00025 -0.00023 -0.00089 0.00021 0.00069 0.00046 0.00144 -0.00190 -0.00064 0.00054 0.00009 -0.00014 -0.00031 0.00045 0.00036 0.00183 -0.00219 0.00194 -0.00166 -0.00027 -0.00172 0.00192 0.00004 -0.00003 0.00005 -0.00002 0.00050 -0.00067 0.00048 -0.00068 0.00014 0.00009 -0.00006 -0.00011 -0.00005 -0.00003 0.00003 0.00004 0.00003 0.00002 -0.00005 -0.00005 -0.00003 0.00002 -0.00004 0.00000 0.00001 0.00001 -0.00004 -0.00004 0.00002 0.00002 0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 -0.00247 0.00119 -0.00136 0.00229 2.38343 2.60064 1.88268 2.37831 2.68721 2.61493 1.94330 2.63752 1.91871 1.91882 2.68063 2.68365 2.68258 2.07572 2.69682 2.66799 2.06038 2.65976 2.07203 2.07078 2.91617 1.91463 2.24455 2.04785 1.99079 2.10470 2.11532 2.06317 2.03513 2.13761 2.11045 2.10269 2.09156 2.08893 2.10718 2.10394 2.07207 2.05847 2.09852 2.12620 2.09245 2.08982 2.10092 2.13025 2.07479 2.07815 2.22826 2.15122 1.90371 2.15986 1.96213 2.16120 0.00000 -3.14159 3.14156 -0.00003 -0.00004 3.14155 0.00000 3.14151 -3.14158 -0.00006 -3.14133 0.00030 -0.00034 3.14129 3.14159 0.00001 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14155 0.00001 0.00003 3.14159 3.14155 -0.00003 -0.00001 -3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00001 -3.14159 3.14158 -0.00001 -0.00007 3.14153 3.14159 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000542 0.000133 0.006981 0.001612 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.815898e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 12 12 13 21 13 6 12 18 8 19 20 7 9 8 14 10 11 15 11 16 17 13 1.2615 1.3766 0.9966 1.2588 1.4223 1.3836 1.0282 1.3954 1.0154 1.0154 1.4184 1.4202 1.4195 1.0983 1.4272 1.4116 1.0901 1.407 1.0964 1.0958 1.5423 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 13 6 6 12 8 8 19 4 4 7 6 6 8 5 5 7 6 6 11 8 8 11 9 9 10 1 1 4 2 2 3 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 21 12 18 18 19 20 20 7 9 9 8 14 14 7 10 10 11 15 15 11 16 16 10 17 17 4 13 13 3 12 12 109.6591 128.6007 117.3508 114.0485 120.6322 121.2268 118.141 116.6054 122.4546 120.94 120.4768 119.8235 119.6997 120.7839 120.5349 118.6812 117.9151 120.1537 121.9312 119.9249 119.7069 120.3682 122.062 118.8946 119.0434 127.6493 123.1505 109.2002 123.6397 112.517 123.843 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0005|-DE/DX = 0.0004|-DE/DX = -0.0004|-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 21 21 12 12 18 18 6 6 18 18 19 19 20 20 4 4 9 9 4 4 7 7 6 6 14 14 5 5 7 7 6 6 15 15 8 8 16 16 1 1 4 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 13 13 6 6 6 6 12 12 12 12 8 8 8 8 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 3 12 7 9 7 9 1 13 1 13 7 10 7 10 8 14 8 14 11 15 11 15 5 10 5 10 11 16 11 16 10 17 10 17 9 17 9 17 2 3 2 0.0985 -180.11 179.9961 0.0004 -0.0056 179.9988 -0.0288 180.0339 -180.0272 0.0356 -179.9931 0.0117 -0.0158 179.9889 180.0026 0.0023 -0.0017 -180.0019 179.998 -0.0015 0.0025 180.003 -179.9958 -0.0005 0.0044 179.9997 179.9971 -0.0021 0.0017 -179.9975 -0.0013 -180.001 -180.0018 -0.0015 -0.0009 -180.0012 179.9983 -0.002 0.1373 179.9283 180.078 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.0972 AuxInfo=1/0/N:11,10,9,7,8,6,12,13,5,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,13.1/rA:21O1OO1NNC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s4;s6;s5s7;s6;s8;s9s10;s1s4;s2s3s12;s7;s9;s10;s11;s4;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.565531 0.000000 3.463150 2.284848 0.000000 2.362390 3.576581 2.726370 0.000000 6.714276 8.423027 7.156579 4.846451 0.000000 3.025983 4.836024 4.108224 1.395240 3.705426 0.000000 4.403809 5.993199 4.837913 2.416618 2.429838 1.394816 0.000000 5.366747 7.234994 6.219727 3.690986 1.410612 2.415899 1.394843 0.000000 2.885849 5.223275 5.062537 2.415939 4.200244 1.394857 2.415924 2.789632 0.000000 5.289014 7.499383 6.887447 4.184925 2.429371 2.789686 2.415970 1.394857 2.415899 0.000000 4.211606 6.611416 6.396107 3.690654 3.705083 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0.00509 -0.00050 0.00550 -0.00927 0.00418 -0.01307 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 1.13247 0.85919 0.97642 0.83714 1.33308 1.06778 1.00071 0.41421 0.19187 0.35730 1.13230 0.85939 0.95741 0.86422 1.00246 1.21627 1.25605 0.17503 0.39306 0.49313 1.13246 0.85922 0.97297 0.83827 1.30959 1.07755 1.01962 0.44612 0.19413 0.36916 1.15910 0.83112 0.82435 0.74242 0.97832 1.00957 1.14828 0.11161 0.17822 0.47036 1.15902 0.83143 0.80864 0.75956 0.95903 0.96070 1.23626 0.20738 0.20963 0.58319 1.17433 0.81405 0.76945 0.24339 0.83164 0.96111 0.81453 -0.13425 -0.21598 0.19356 1.17418 0.81412 0.73572 0.55024 0.91224 0.91989 0.85686 0.18808 0.21952 0.28268 1.17441 0.81406 0.77173 0.27387 0.88771 0.90329 0.78429 -0.18639 -0.17293 0.17535 1.17425 0.81411 0.74603 0.53447 0.94918 0.92173 0.79788 0.07617 0.13098 0.24904 1.17427 0.81414 0.74518 0.52326 0.93661 0.90614 0.81852 0.19895 0.07532 0.26534 1.17439 0.81407 0.75635 0.52283 0.92820 0.94585 0.74491 -0.04121 0.11985 0.24331 1.17440 0.81417 0.78977 0.24292 0.88266 0.87695 0.78300 0.11957 0.06305 0.15823 1.17453 0.81391 0.81217 0.20773 0.88481 0.87284 0.73508 0.14689 0.10785 0.16336 0.51882 0.25665 0.51150 0.18313 0.51912 0.25584 0.52040 0.24949 0.48988 0.17238 0.49714 0.19705 0.49821 0.19963 0.47777 0.13146 -2.1150 -3.2017 -0.0067 3.8372 -48.5540 -74.1202 -78.5541 0.7527 0.0396 0.0009 18.5221 -7.0441 -11.4780 0.7527 0.0396 0.0009 24.3401 -5.3627 0.0038 -48.6621 -29.0735 -0.1970 20.6618 1.1173 -0.0090 -0.0783 -2097.8756 -596.2136 -78.5096 30.2956 0.7043 47.7686 0.0040 -0.0451 0.0267 -665.4570 -592.4560 -132.7780 0.1683 0.1473 -7.8444 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.0972 AuxInfo=1/0/N:11,10,9,7,8,6,12,13,5,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,13.1/rA:21O1OO1NNC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s4;s6;s5s7;s6;s8;s9s10;s1s4;s2s3s12;s7;s9;s10;s11;s4;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.767719 0.000000 3.608427 2.323699 0.000000 2.374454 3.608436 2.710991 0.000000 6.779012 8.460137 7.016134 4.863932 0.000000 3.043588 4.924744 4.105953 1.422265 3.742035 0.000000 4.432716 6.018879 4.729990 2.416981 2.447397 1.418447 0.000000 5.456446 7.334079 6.147274 3.731985 1.395440 2.463605 1.419485 0.000000 2.962846 5.436344 5.158790 2.491499 4.264003 1.420172 2.469876 2.868568 0.000000 5.401721 7.682319 6.890975 4.244759 2.451102 2.824034 2.448773 1.427213 2.465914 0.000000 4.330342 6.847922 6.461224 3.752333 3.730600 2.426227 2.810480 2.453562 1.411602 1.406965 0.000000 1.261492 2.428964 2.475032 1.383611 6.188770 2.528374 3.748478 4.978889 3.049841 5.253931 4.454771 0.000000 2.469396 1.376603 1.258815 2.386765 7.166236 3.783247 4.745536 6.105790 4.546097 6.600154 5.932123 1.542300 0.000000 4.920805 6.019856 4.360573 2.621061 2.688979 2.183496 1.098255 2.183091 3.460459 3.447003 3.908706 4.001214 4.666287 0.000000 2.250603 4.953685 5.152529 2.743111 5.354076 2.181882 3.454893 3.958636 1.090124 3.458958 2.192888 2.767590 4.307847 4.355800 0.000000 6.416593 8.763055 7.980471 5.341077 2.691113 3.920390 3.444053 2.188576 3.454913 1.096378 2.177452 6.334125 7.694773 4.356289 4.361633 0.000000 4.768506 7.444108 7.323919 4.648151 4.610417 3.419709 3.906297 3.441717 2.165265 2.162730 1.095832 5.141496 6.668864 5.004532 2.517908 2.493270 0.000000 3.221185 3.732212 2.175501 1.028190 4.881539 2.103268 2.554682 3.971813 3.393715 4.773717 4.529364 2.032490 2.367101 2.304220 3.758780 5.850866 5.502836 0.000000 7.556083 9.382882 8.010477 5.775092 1.015356 4.562296 3.368548 2.102870 4.858699 2.661766 4.059107 7.063034 8.113009 3.701092 5.935926 2.468405 4.765698 5.861760 0.000000 7.103442 8.484149 6.812699 4.978663 1.015400 4.081262 2.671530 2.108896 4.870269 3.377315 4.557513 6.353727 7.140087 2.479635 5.944390 3.704106 5.507638 4.783000 1.741983 0.000000 3.758299 0.996562 2.411702 4.333949 9.107126 5.713049 6.695297 8.057846 6.344302 8.513693 7.752529 3.299429 1.952237 6.559550 5.919538 9.603899 8.392053 4.258036 10.060992 9.039184 0.000000 2.0055455 0.3760802 0.3166938 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= 143 143 143 143 143 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4465 NPrTT= 23302 LenC2= 4063 LenP2D= 14109. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 6.00D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 143 143 143 143 143 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -643.721945522363 -643.818720935396 -0.096775413034 -643.910241988728 -0.091521053331 -643.358930397030 0.551311591698 -643.998214983154 -0.639284586124 -644.036129234968 -0.037914251815 -644.047925740719 -0.011796505750 -644.048698520811 -0.000772780092 -644.048856537196 -0.000158016385 -644.048866373914 -0.000009836718 -644.048868897322 -0.000002523408 -644.048868683396 0.000000213926 -644.048869052095 -0.000000368699 -644.048869083082 -0.000000030987 -644.048869111209 -0.000000028128 -644.048869112498 -0.000000001289 -644.048869112536 -0.000000000038 -644.048869112561 -0.000000000025 -644.048869112554 0.000000000008 -644.048869113 19 6.419374520181e+02 -2.988875115392e+03 9.619914400318e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 402653184 MDV= 344986347 LenX= 344986347 LenY= 344964590 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.32092513e-01 -1.25965503e+00 -2.62039333e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.009080063 0.062067652 -0.000040116 0.018295236 0.019643040 0.000058153 0.006805886 -0.065057570 -0.000014725 0.015331003 -0.005271471 0.000006746 0.010284473 0.008217941 -0.000051162 0.003931867 0.011244748 -0.000098290 0.008135558 -0.013903201 0.000008853 -0.024248074 -0.025658010 0.000102684 -0.001544053 0.029563971 0.000003848 -0.012218140 0.018736770 -0.000023658 -0.004784631 -0.004071251 0.000007994 -0.005437881 -0.043178683 0.000185939 -0.022664912 0.028578672 -0.000125507 0.001359190 -0.006773036 0.000000969 0.010600993 -0.002306228 0.000009665 -0.007031500 -0.000162930 -0.000006760 -0.000776145 0.005704229 -0.000007688 0.008214574 -0.005963410 -0.000012833 -0.003314621 -0.000908378 -0.000000634 -0.001858739 -0.003644133 0.000002401 0.009999977 -0.006858722 -0.000005879 0.065057570 0.016028455 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -644.063611005535 -644.063702411053 -0.000091405517 -644.063667971157 0.000034439896 -644.063705778059 -0.000037806902 -644.063707488073 -0.000001710015 -644.063707592946 -0.000000104873 -644.063707629835 -0.000000036889 -644.063707630026 -0.000000000191 -644.063707630076 -0.000000000050 -644.063707630085 -0.000000000010 -644.063707630 10 6.411109790228e+02 -2.966615548363e+03 9.513336592429e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 402653184 MDV= 344986347 LenX= 344986347 LenY= 344964590 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 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 -18.834393 -18.792953 -18.755537 -14.055627 -14.014206 -10.060435 -10.025261 -9.959358 -9.959247 -9.908039 -9.906835 -9.902519 -9.893310 -1.045063 -0.966576 -0.962359 -0.877156 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2.169029 1.500084 2.322332 1.540054 2.369681 2.617823 2.025654 2.997705 2.220204 2.169293 2.451131 2.355303 2.951369 2.196511 2.371944 2.501619 2.353231 2.724201 2.670880 2.961161 2.631209 2.720209 2.472876 2.624222 2.944300 2.865272 3.169699 2.818406 2.874123 2.796263 2.720169 2.967313 2.856285 2.584609 2.996486 2.862849 2.704407 2.715030 2.587070 2.731852 2.839197 3.359424 3.811477 3.283176 4.925894 4.998004 5.135486 57.412686 57.415008 57.381038 57.406936 57.406136 57.393739 57.397048 57.381674 80.071081 80.072384 105.853414 105.844058 105.843894 6.411109790228D+02 PT616.400S 2017-05-30T14:27:58.000+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 O O O N N C C C C C C C C H H H H H H H H -0.170156 -0.349320 -0.219086 -0.453367 -0.714843 0.548165 -0.653530 0.574617 -0.393836 -0.457718 -0.208565 0.095272 0.080832 0.224523 0.305365 0.225044 0.230108 0.337748 0.305814 0.302163 0.390769 0.00000 -10.06043 -10.02526 -9.95936 -9.95925 -9.90804 -9.90684 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1.64873 1.71521 22.26213 22.33112 22.50917 22.55015 22.56456 22.64528 22.68749 22.77211 31.48326 31.49324 41.43869 41.49731 41.54378 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 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 -18.83439 -18.79295 -18.75554 -14.05563 -14.01421 -10.06043 -10.02526 -9.95936 -9.95925 -9.90804 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 1.13255 0.85913 0.97905 0.85729 1.32472 1.03218 1.01099 0.42983 0.20725 0.37059 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0.51474 0.26545 0.51581 0.26079 0.48317 0.17131 0.49511 0.19556 0.49562 0.19749 0.47126 0.13779 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O N N C C C C C C C C H H H H H H H H -0.203572 -0.358085 -0.249025 -0.456049 -0.706740 0.552874 -0.642866 0.553640 -0.397660 -0.446836 -0.174782 0.118024 0.095244 0.218139 0.301803 0.219806 0.223405 0.345519 0.309330 0.306888 0.390943 0.00000 -1.10019954e+00 -1.45782724e+00 8.61688927e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7964 -3.7054 0.0002 4.6422 -48.7877 -74.4776 -79.1927 -0.6054 0.0124 0.0051 18.6983 -6.9916 -11.7067 -0.6054 0.0124 0.0051 7.4128 -9.4415 0.0583 -50.3589 -47.2333 0.0574 20.0987 -0.3469 0.0098 -0.0002 -2159.7753 -641.9010 -79.7903 -10.5439 0.3524 68.0971 0.0642 -0.1355 0.0411 -659.9268 -602.7344 -140.8202 0.0453 -0.0241 -1.6822 0 -644.0637076 7.746E-9 2.12E-4 13.9017176,-5.1980646,-8.703653,-0.4501323,0.0092534,0.0038149 C01 [X(C8H8N2O3)] -1.1001995 -1.4578272 0.0000862 @ -0.000145483 0.000042580 0.000055658 -0.000139764 0.000018874 -0.000110886 -0.000198263 0.000184280 -0.000147487 -0.000054645 -0.000038939 0.000022625 -0.000159437 -0.000320787 -0.000006051 0.000205719 0.000068806 0.000002852 -0.000011316 -0.000091406 0.000001442 0.000090609 0.000371044 0.000006516 0.000224582 -0.000389657 0.000001442 -0.000354396 -0.000396411 -0.000000364 0.000105028 0.000440537 -0.000002416 0.000193968 0.000627675 -0.000247968 0.000409473 -0.000779383 0.000418505 0.000009654 -0.000127456 0.000001608 -0.000045802 0.000232080 0.000002795 -0.000072801 0.000036790 -0.000000224 0.000047680 0.000005824 0.000000073 -0.000032008 -0.000171676 0.000007495 0.000039046 0.000130975 0.000000627 0.000106026 0.000014515 0.000001634 -0.000217869 0.000141737 -0.000007874 172.0972 AuxInfo=1/0/N:11,10,9,7,8,6,12,13,5,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,13.1/rA:21O1OO1NNC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s4;s6;s5s7;s6;s8;s9s10;s1s4;s2s3s12;s7;s9;s10;s11;s4;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000066857 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H8N2O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.0972 0 1 AuxInfo=1/0/N:11,10,9,7,8,6,12,13,5,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,13.1/rA:21O1OO1NNC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s4;s6;s5s7;s6;s8;s9s10;s1s4;s2s3s12;s7;s9;s10;s11;s4;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13545.inp" -scrdir="/scratch/" chk=000066857-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 000066857 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000779 0.000211 0.006718 0.001997 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.966920e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 730.1071845978 146 344 146 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 21 21 21 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 0 172.0972 AuxInfo=1/0/N:11,10,9,7,8,6,12,13,5,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,13.1/rA:21O1OO1NNC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s4;s6;s5s7;s6;s8;s9s10;s1s4;s2s3s12;s7;s9;s10;s11;s4;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.767719 0.000000 3.608428 2.323699 0.000000 2.374454 3.608435 2.710990 0.000000 6.779011 8.460136 7.016133 4.863932 0.000000 3.043588 4.924744 4.105953 1.422266 3.742034 0.000000 4.432717 6.018879 4.729990 2.416982 2.447396 1.418448 0.000000 5.456446 7.334079 6.147274 3.731985 1.395440 2.463605 1.419485 0.000000 2.962845 5.436343 5.158790 2.491499 4.264003 1.420172 2.469877 2.868569 0.000000 5.401722 7.682320 6.890975 4.244760 2.451101 2.824034 2.448773 1.427213 2.465915 0.000000 4.330342 6.847922 6.461224 3.752334 3.730600 2.426227 2.810480 2.453562 1.411603 1.406966 0.000000 1.261492 2.428965 2.475033 1.383611 6.188770 2.528374 3.748478 4.978888 3.049841 5.253931 4.454771 0.000000 2.469396 1.376602 1.258815 2.386765 7.166236 3.783248 4.745537 6.105790 4.546097 6.600155 5.932124 1.542301 0.000000 4.920805 6.019856 4.360573 2.621061 2.688978 2.183495 1.098255 2.183091 3.460459 3.447002 3.908706 4.001214 4.666287 0.000000 2.250603 4.953684 5.152529 2.743111 5.354076 2.181882 3.454893 3.958636 1.090124 3.458959 2.192888 2.767589 4.307847 4.355800 0.000000 6.416593 8.763055 7.980470 5.341077 2.691113 3.920390 3.444052 2.188575 3.454914 1.096377 2.177452 6.334124 7.694773 4.356288 4.361633 0.000000 4.768506 7.444107 7.323919 4.648151 4.610417 3.419709 3.906297 3.441717 2.165265 2.162730 1.095831 5.141495 6.668864 5.004531 2.517909 2.493270 0.000000 3.221185 3.732212 2.175501 1.028190 4.881538 2.103268 2.554682 3.971813 3.393715 4.773717 4.529364 2.032490 2.367101 2.304220 3.758780 5.850865 5.502836 0.000000 7.556084 9.382882 8.010476 5.775093 1.015357 4.562297 3.368548 2.102870 4.858700 2.661766 4.059108 7.063034 8.113010 3.701092 5.935926 2.468405 4.765698 5.861759 0.000000 7.103442 8.484149 6.812699 4.978663 1.015400 4.081262 2.671530 2.108896 4.870270 3.377315 4.557514 6.353727 7.140088 2.479635 5.944390 3.704106 5.507638 4.782999 1.741984 0.000000 3.758299 0.996562 2.411703 4.333949 9.107125 5.713049 6.695298 8.057846 6.344302 8.513694 7.752530 3.299430 1.952237 6.559550 5.919538 9.603899 8.392053 4.258037 10.060992 9.039184 0.000000 C8H8N2O3 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 0 172.0972 AuxInfo=1/0/N:11,10,9,7,8,6,12,13,5,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,13.1/rA:21O1OO1NNC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s4;s6;s5s7;s6;s8;s9s10;s1s4;s2s3s12;s7;s9;s10;s11;s4;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 2.0055453 0.3760802 0.3166938 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= 4465 NPrTT= 23302 LenC2= 4063 LenP2D= 14109. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 6.00D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 143 143 143 143 143 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -643.734246860442 -643.815933059282 -0.081686198841 -643.894482355096 -0.078549295814 -643.321050690136 0.573431664960 -644.017832401605 -0.696781711469 -644.039143131785 -0.021310730181 -644.062289486149 -0.023146354364 -644.063339270337 -0.001049784187 -644.063712340288 -0.000373069951 -644.063728592185 -0.000016251898 -644.063730236544 -0.000001644359 -644.063707315004 0.000022921541 -644.063707152650 0.000000162354 -644.063707458822 -0.000000306172 -644.063707475777 -0.000000016955 -644.063707519667 -0.000000043890 -644.063707520528 -0.000000000860 -644.063707520568 -0.000000000040 -644.063707520585 -0.000000000018 -644.063707520577 0.000000000008 -644.063707521 20 6.411109742324e+02 -2.966615512588e+03 9.513336462376e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255266. IVT= 84532 IEndB= 84532 NGot= 402653184 MDV= 344986107 LenX= 344986107 LenY= 344964350 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= 10731 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652824 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59177111. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 7.05D-15 1.52D-09 XBig12= 6.46D+02 1.54D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.05D-15 1.52D-09 XBig12= 1.34D+02 2.87D+00. 63 vectors produced by pass 2 Test12= 7.05D-15 1.52D-09 XBig12= 6.39D-01 9.07D-02. 63 vectors produced by pass 3 Test12= 7.05D-15 1.52D-09 XBig12= 4.21D-04 2.36D-03. 53 vectors produced by pass 4 Test12= 7.05D-15 1.52D-09 XBig12= 5.27D-08 3.40D-05. 11 vectors produced by pass 5 Test12= 7.05D-15 1.52D-09 XBig12= 6.21D-12 3.01D-07. 2 vectors produced by pass 6 Test12= 7.05D-15 1.52D-09 XBig12= 1.54D-15 7.65D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 318 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.157 6.958 122.266 0.015 -0.011 45.482 372.961 42.843 291.059 0.016 -0.050 65.114 (Enter /mnt/data/applications/G09/g09/l716.exe) PT658.200S 2017-05-30T14:30:48.000+02:00 -18.83439 -18.79295 -18.75554 -14.05563 -14.01421 -10.06043 -10.02526 -9.95936 -9.95925 -9.90804 -9.90684 -9.90252 -9.89331 -1.04506 -0.96658 -0.96236 -0.87716 -0.84666 -0.76346 -0.69405 -0.66893 -0.64138 -0.58834 -0.56918 -0.53059 -0.51429 -0.47958 -0.47372 -0.44175 -0.43712 -0.43154 -0.41678 -0.39314 -0.38426 -0.37756 -0.37519 -0.35001 -0.34304 -0.33002 -0.31466 -0.29851 -0.29633 -0.27793 -0.25821 -0.21464 -0.20646 -0.17788 -0.11110 -0.03473 -0.01993 0.01997 0.02424 0.05116 0.06834 0.09150 0.10048 0.10782 0.12880 0.14340 0.15245 0.15897 0.16929 0.19393 0.20733 0.21751 0.22829 0.24239 0.25135 0.25693 0.27655 0.27814 0.29035 0.30003 0.30967 0.32535 0.32983 0.33878 0.36342 0.36430 0.37205 0.37626 0.39221 0.40399 0.40945 0.41528 0.42134 0.42627 0.43761 0.44188 0.46758 0.48518 0.50084 0.50500 0.53235 0.55399 0.57350 0.58031 0.60222 0.62806 0.63205 0.64961 0.65547 0.66271 0.70866 0.72207 0.73966 0.75731 0.78541 0.79932 0.82579 0.83659 0.87093 0.90046 0.90520 0.92213 0.93711 0.97423 0.98458 1.00643 1.01918 1.02992 1.06068 1.13129 1.14097 1.17969 1.28296 1.32711 1.37533 1.42717 1.46958 1.58289 1.64873 1.71521 22.26213 22.33112 22.50917 22.55015 22.56456 22.64528 22.68749 22.77211 31.48326 31.49324 41.43869 41.49731 41.54378 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 O O O N N C C C C C C C C H H H H H H H H -0.203574 -0.358085 -0.249026 -0.456052 -0.706741 0.552876 -0.642862 0.553641 -0.397657 -0.446840 -0.174782 0.118026 0.095244 0.218138 0.301801 0.219807 0.223406 0.345520 0.309330 0.306888 0.390943 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 O N N C C C C C C C C -0.203574 0.032857 -0.249026 -0.110533 -0.090522 0.552876 -0.424724 0.553641 -0.095856 -0.227033 0.048623 0.118026 0.095244 0.00000 -1.10401250e+00 -1.45493401e+00 8.59140392e-05 2.01157253e+02 6.95805534e+00 1.22265887e+02 1.49168933e-02 -1.05333147e-02 4.54821197e+01 -0.0010 -0.0009 -0.0008 2.0245 10.3025 14.1703 47.2525 65.2541 95.1820 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 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 47.2229 65.1618 95.1656 108.0178 221.3017 235.3283 253.2590 266.1568 334.2969 363.9576 368.3018 411.8935 436.2404 473.2048 504.6847 522.8103 579.9751 615.5859 641.1259 653.5610 691.4852 756.3847 761.9807 773.6762 794.8669 862.2512 874.6881 890.5128 945.0601 979.2876 980.7138 1035.0811 1068.1694 1106.0473 1149.1915 1181.6845 1225.8637 1318.5165 1324.0534 1344.0559 1399.6867 1439.2497 1496.9702 1531.5356 1596.2098 1610.0504 1632.6259 1634.2263 1646.7341 3109.8715 3125.8775 3150.8864 3206.1627 3458.3318 3508.0567 3570.4953 3709.9795 7.4682 6.5211 7.3618 6.3907 3.6668 7.5310 4.5045 5.8160 9.0680 1.1690 1.0904 3.2579 3.1469 3.2660 9.1872 6.2478 6.1023 3.7928 1.3342 4.8761 1.8121 1.8084 6.5469 2.7293 1.3618 1.9798 6.9164 1.4180 3.0091 6.1422 1.3170 1.6781 2.2152 1.4651 2.4886 1.0877 1.6711 1.4168 2.4919 3.2264 8.2140 2.6572 3.0406 2.3303 6.0713 5.9771 9.2503 2.9649 1.4489 1.0913 1.0874 1.0959 1.0950 1.0762 1.0642 1.0451 1.1039 0.0098 0.0163 0.0393 0.0439 0.1058 0.2457 0.1702 0.2427 0.5971 0.0912 0.0871 0.3257 0.3528 0.4309 1.3787 1.0062 1.2094 0.8468 0.3231 1.2271 0.5105 0.6096 2.2396 0.9625 0.5069 0.8672 3.1177 0.6625 1.5835 3.4705 0.7463 1.0593 1.4891 1.0560 1.9363 0.8949 1.4796 1.4512 2.5739 3.4340 9.4813 3.2430 4.0146 3.2204 9.1141 9.1290 14.5270 4.6654 2.3149 6.2183 6.2600 6.4102 6.6319 7.5835 7.7164 7.8495 8.9523 0.4110 3.4491 1.5091 1.1412 7.2483 5.6584 2.7115 2.7940 2.5368 216.6115 100.0470 5.1827 0.3524 10.7446 16.2356 1.7686 71.2226 6.0919 149.2571 38.2036 27.3870 68.7458 2.2390 28.1509 15.7421 105.1174 3.8182 15.1996 4.5268 6.2404 5.1951 41.7244 335.4649 24.0633 28.0197 12.4843 7.7687 36.0347 118.9970 16.2289 36.2622 79.4329 103.1369 37.0738 86.7133 179.3956 300.7463 30.9323 258.9931 14.3555 13.1140 26.0406 6.3837 44.6720 63.6616 71.6456 21.2198 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.17 0.00 0.00 0.36 0.00 0.00 -0.36 0.00 0.00 -0.14 0.00 0.00 0.26 0.00 0.00 -0.11 0.00 0.00 0.03 0.00 0.00 0.09 0.00 0.00 -0.20 0.00 0.00 -0.02 0.00 0.00 -0.17 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 0.12 0.00 0.00 -0.29 0.00 0.00 0.01 0.00 0.00 -0.25 0.00 0.00 -0.26 0.00 0.00 0.30 0.00 0.00 0.35 0.00 0.00 0.31 0.00 0.00 0.35 0.00 0.00 -0.31 0.00 0.00 -0.08 0.00 0.00 0.17 0.00 0.00 0.02 0.00 0.00 0.11 0.00 0.00 0.14 0.00 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 -0.21 0.00 0.00 -0.21 0.00 0.00 0.19 0.00 0.00 -0.06 0.00 0.00 0.27 0.00 0.00 -0.04 0.00 0.00 -0.34 0.00 0.00 -0.35 0.00 0.00 0.10 0.00 0.00 -0.09 0.00 0.00 0.17 0.00 0.00 -0.47 0.00 0.00 0.30 0.00 0.00 -0.16 0.00 0.00 0.29 0.00 0.00 -0.32 0.00 0.00 0.14 0.00 0.00 -0.25 0.00 0.00 -0.22 0.00 0.00 0.01 0.00 0.00 -0.15 0.00 0.00 0.14 0.00 0.00 0.04 0.00 0.00 0.01 0.00 0.00 0.06 0.00 0.00 -0.30 0.00 0.00 -0.17 0.00 0.00 0.33 0.00 0.00 0.14 0.00 0.00 -0.40 0.00 0.00 0.32 0.00 0.00 0.07 0.00 0.00 -0.07 -0.15 -0.12 0.00 -0.05 0.26 0.00 0.28 0.04 0.00 -0.01 -0.19 0.00 -0.18 0.17 0.00 -0.01 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