Gaussian 09 GINC-KIMIK2063 CBGUSER 000134798 EM64L-G09RevD.01 11-Jul-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 138.1057 0 1 AuxInfo=1/0/N:11,10,9,7,8,5,6,4,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.2/rA:22NN2N2C3C3C3C3C3C3CCHHHHHHHHHHH/rB:s1;s2;s1;s4;s4;s5;s6;s7s8;s3;s10;s5;s6;s7;s8;s9;s1;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3899.inp" -scrdir="/scratch/" chk=000134798.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 000134798 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 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 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 2 3 4 4 5 5 6 6 7 7 8 8 9 10 10 10 11 11 11 2 4 17 3 10 5 6 7 12 8 13 9 14 9 15 16 11 18 19 20 21 22 1.3377 1.4104 1.0126 1.2459 1.4622 1.3948 1.3948 1.395 1.087 1.3949 1.0866 1.3948 1.086 1.3949 1.0862 1.0861 1.5149 1.0964 1.0964 1.0943 1.0951 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 1 2 1 1 5 4 4 7 4 4 8 5 5 9 6 6 9 7 7 8 3 3 3 11 11 18 10 10 10 20 20 21 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 4 17 17 3 10 5 6 6 7 12 12 8 13 13 9 14 14 9 15 15 8 16 16 11 18 19 18 19 19 20 21 22 21 22 22 121.0242 119.7679 119.2078 106.4271 111.6696 119.9902 120.0064 120.0034 120.005 120.71 119.285 119.9965 121.9429 118.0606 119.9915 120.0123 119.9961 120.0001 120.0239 119.976 120.0034 120.0054 119.9912 109.0648 110.3 110.36 109.4708 109.4458 108.1821 110.5451 110.9249 110.9255 108.3171 108.3102 107.7093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 17 2 2 17 17 1 2 2 2 1 1 6 6 1 1 5 5 4 4 12 12 4 4 13 13 5 5 14 14 6 6 15 15 3 3 3 18 18 18 19 19 19 1 1 1 1 1 1 2 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 2 2 4 4 4 4 3 10 10 10 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 3 3 5 6 5 6 10 11 18 19 7 12 7 12 8 13 8 13 9 14 9 14 9 15 9 15 8 16 8 16 7 16 7 16 20 21 22 20 21 22 20 21 22 -179.9968 0.0964 -179.8334 0.1181 0.074 -179.9746 -179.9872 179.2292 -60.5148 58.967 179.9657 -0.0393 0.0143 -179.9908 -179.9515 0.044 0.0 179.9955 -0.0237 179.9978 179.9812 0.0028 -0.0047 179.9988 179.9996 0.0031 0.019 -179.9927 179.9974 -0.0143 -0.0048 -179.9931 179.9917 0.0034 179.9801 -59.8462 59.8147 59.2151 179.3888 -60.9503 -59.1968 60.9769 -179.3622 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 110 132 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 22 22 22 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= 3916 NPrTT= 19965 LenC2= 3610 LenP2D= 12537. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 8.17D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00210 0.00322 0.00945 0.01598 0.02045 0.02143 0.02155 0.02156 0.02156 0.02157 0.02157 0.02158 0.02182 0.02585 0.05035 0.05728 0.05773 0.05992 0.08964 0.10953 0.13787 0.13991 0.15316 0.15841 0.16001 0.16003 0.16040 0.16092 0.16212 0.16272 0.20868 0.21546 0.22003 0.23004 0.23763 0.25916 0.28539 0.32354 0.33623 0.34140 0.34227 0.34302 0.34397 0.34920 0.35181 0.35230 0.35271 0.35404 0.36554 0.41989 0.42421 0.44596 0.45481 0.46124 0.46435 0.46664 0.48242 0.51710 0.63298 0.87980 RFO step: Lambda=-2.12181962D-07. 1 2 3 0.00242286 0.00000394 0.00000000 0.00000313 0.00000162 0.00000162 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 2.59609 2.66612 1.94849 2.46597 2.81236 2.68504 2.68558 2.66510 2.07372 2.66353 2.06492 2.67246 2.07065 2.67539 2.07115 2.06911 2.91600 2.09239 2.09522 2.08857 2.08652 2.08671 2.12179 2.05066 2.11073 1.95187 1.95210 2.06698 2.12394 2.09226 2.09351 2.09380 2.09587 2.08382 2.08296 2.11641 2.10354 2.08297 2.09668 2.11322 2.07904 2.09092 2.08001 2.10099 2.10218 1.91564 1.86389 1.94339 1.90742 1.93605 1.89567 1.92486 1.93504 1.92907 1.89328 1.89207 1.88835 -3.14091 -0.00266 3.13906 -0.00328 0.00092 -3.14141 -3.12948 2.03271 -2.18472 -0.11791 3.14021 -0.00139 -0.00066 3.14093 -3.14033 0.00145 0.00051 -3.14090 0.00016 3.14158 -3.14143 -0.00001 0.00014 -3.14148 3.14154 -0.00008 0.00047 -3.14135 -3.14095 0.00041 -0.00063 3.14120 3.14099 -0.00037 3.02900 -1.15687 0.93704 0.99039 3.08771 -1.10157 -1.09924 0.99807 3.09198 -0.00006 -0.00008 0.00001 -0.00027 -0.00005 0.00000 -0.00005 -0.00003 0.00000 -0.00003 0.00001 0.00002 0.00000 -0.00003 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00006 0.00000 0.00006 -0.00013 0.00001 0.00001 -0.00004 0.00003 -0.00003 0.00000 0.00003 -0.00001 -0.00003 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00002 0.00000 -0.00002 0.00002 -0.00004 -0.00003 0.00004 0.00002 0.00000 0.00001 0.00001 0.00003 0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00002 0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00008 -0.00018 0.00000 -0.00020 -0.00028 0.00007 -0.00008 -0.00007 0.00002 -0.00010 0.00004 0.00002 0.00002 0.00000 0.00002 -0.00001 -0.00030 -0.00006 0.00011 0.00007 0.00006 0.00003 -0.00012 -0.00032 0.00045 -0.00011 -0.00025 0.00001 -0.00008 0.00007 -0.00006 -0.00012 0.00017 -0.00004 -0.00022 0.00026 0.00000 0.00001 -0.00001 0.00003 0.00000 -0.00002 0.00000 0.00002 -0.00003 0.00033 0.00051 -0.00029 -0.00013 -0.00042 0.00003 -0.00041 0.00012 0.00046 -0.00016 -0.00009 0.00007 -0.00049 0.00156 0.00268 0.00243 0.00055 0.00031 -0.00004 -0.00177 -0.00146 -0.00129 0.00004 0.00022 0.00028 0.00046 0.00021 -0.00010 -0.00005 -0.00035 -0.00025 -0.00005 -0.00044 -0.00024 -0.00022 -0.00007 0.00009 0.00024 -0.00001 0.00008 -0.00021 -0.00012 0.00025 0.00016 0.00010 0.00000 0.00280 0.00242 0.00288 0.00208 0.00169 0.00216 0.00239 0.00201 0.00248 -0.00002 0.00002 0.00001 -0.00016 -0.00004 -0.00002 0.00002 0.00000 -0.00003 0.00002 -0.00003 0.00002 -0.00002 -0.00005 0.00000 -0.00002 0.00029 0.00001 -0.00004 -0.00005 -0.00005 -0.00003 -0.00005 0.00007 -0.00002 -0.00005 0.00034 0.00001 -0.00002 0.00001 -0.00003 -0.00001 0.00004 0.00001 -0.00001 0.00000 0.00002 -0.00004 0.00002 -0.00002 0.00002 0.00000 0.00001 0.00004 -0.00005 -0.00005 -0.00014 -0.00006 0.00010 -0.00003 0.00019 -0.00005 -0.00026 0.00013 0.00006 0.00001 0.00012 0.00050 0.00012 0.00063 0.00069 0.00102 0.00107 0.00046 -0.00134 -0.00133 -0.00121 0.00000 0.00011 -0.00005 0.00006 -0.00005 0.00001 0.00000 0.00007 0.00006 0.00001 -0.00005 -0.00009 0.00004 0.00002 -0.00003 -0.00005 -0.00002 -0.00005 0.00003 0.00000 -0.00003 -0.00001 -0.00001 0.00001 0.00054 0.00041 0.00048 0.00069 0.00056 0.00062 0.00041 0.00028 0.00034 0.00005 -0.00016 0.00000 -0.00036 -0.00033 0.00005 -0.00006 -0.00007 -0.00001 -0.00007 0.00001 0.00004 0.00000 -0.00005 0.00002 -0.00003 -0.00001 -0.00005 0.00007 0.00003 0.00000 0.00000 -0.00017 -0.00026 0.00043 -0.00016 0.00009 0.00002 -0.00011 0.00008 -0.00009 -0.00012 0.00021 -0.00003 -0.00023 0.00026 0.00002 -0.00003 0.00001 0.00001 0.00002 -0.00003 0.00001 0.00007 -0.00008 0.00028 0.00036 -0.00035 -0.00004 -0.00045 0.00022 -0.00046 -0.00013 0.00059 -0.00010 -0.00008 0.00019 0.00001 0.00169 0.00331 0.00311 0.00157 0.00138 0.00041 -0.00311 -0.00279 -0.00250 0.00004 0.00033 0.00023 0.00052 0.00015 -0.00009 -0.00005 -0.00028 -0.00019 -0.00004 -0.00048 -0.00033 -0.00018 -0.00005 0.00006 0.00020 -0.00003 0.00004 -0.00018 -0.00012 0.00021 0.00015 0.00008 0.00002 0.00335 0.00283 0.00336 0.00277 0.00225 0.00278 0.00280 0.00228 0.00281 2.59615 2.66596 1.94849 2.46562 2.81203 2.68509 2.68552 2.66503 2.07371 2.66346 2.06493 2.67250 2.07066 2.67534 2.07117 2.06908 2.91599 2.09233 2.09529 2.08859 2.08652 2.08671 2.12162 2.05040 2.11116 1.95171 1.95219 2.06700 2.12383 2.09235 2.09342 2.09368 2.09608 2.08379 2.08272 2.11667 2.10356 2.08294 2.09669 2.11323 2.07906 2.09090 2.08002 2.10106 2.10210 1.91593 1.86425 1.94304 1.90738 1.93560 1.89588 1.92440 1.93491 1.92966 1.89317 1.89199 1.88853 -3.14090 -0.00097 -3.14082 -0.00016 0.00250 -3.14003 -3.12907 2.02961 -2.18751 -0.12041 3.14024 -0.00106 -0.00043 3.14145 -3.14018 0.00136 0.00046 -3.14118 -0.00003 3.14154 3.14127 -0.00034 -0.00004 -3.14152 -3.14158 0.00012 0.00045 -3.14132 -3.14113 0.00030 -0.00041 3.14135 3.14107 -0.00035 3.03235 -1.15404 0.94040 0.99315 3.08995 -1.09879 -1.09645 1.00035 3.09480 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000266 0.000037 0.009054 0.002423 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.500431e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 3 4 4 5 5 6 6 7 7 8 8 9 10 10 10 11 11 11 2 4 17 3 10 5 6 7 12 8 13 9 14 9 15 16 11 18 19 20 21 22 1.3738 1.4108 1.0311 1.3049 1.4882 1.4209 1.4211 1.4103 1.0974 1.4095 1.0927 1.4142 1.0957 1.4158 1.096 1.0949 1.5431 1.1072 1.1087 1.1052 1.1041 1.1042 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 2 2 4 1 2 1 1 5 4 4 7 4 4 8 5 5 9 6 6 9 7 7 8 3 3 3 11 11 18 10 10 10 20 20 21 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 4 17 17 3 10 5 6 6 7 12 12 8 13 13 9 14 14 9 15 15 8 16 16 11 18 19 18 19 19 20 21 22 21 22 22 121.5696 117.494 120.9361 111.8336 111.8472 118.4293 121.6928 119.8778 119.9493 119.9661 120.0846 119.3943 119.3446 121.2612 120.5239 119.3454 120.1307 121.0787 119.1203 119.801 119.176 120.3778 120.4463 109.7584 106.7929 111.348 109.2869 110.9275 108.6136 110.2864 110.8698 110.5276 108.4767 108.4075 108.1943 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 17 2 2 17 17 1 2 2 2 1 1 6 6 1 1 5 5 4 4 12 12 4 4 13 13 5 5 14 14 6 6 15 15 3 3 3 18 18 18 19 19 1 1 1 1 1 1 2 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 2 2 4 4 4 4 3 10 10 10 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 3 3 5 6 5 6 10 11 18 19 7 12 7 12 8 13 8 13 9 14 9 14 9 15 9 15 8 16 8 16 7 16 7 16 20 21 22 20 21 22 20 21 -179.9609 -0.1526 -180.1453 -0.1879 0.0529 -179.9897 -179.3062 116.466 -125.175 -6.756 179.9205 -0.0795 -0.0376 179.9623 -179.9277 0.083 0.0291 -179.9602 0.0093 179.9995 180.0094 -0.0005 0.0078 -179.9935 -180.0031 -0.0044 0.0272 -179.9862 -179.9629 0.0237 -0.0359 179.9775 179.9654 -0.0213 173.5489 -66.2836 53.6884 56.745 176.9125 -63.1155 -62.9821 57.1855 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.1057 AuxInfo=1/0/N:11,10,9,7,8,5,6,4,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.2/rA:22NN2N2C3C3C3C3C3C3CCHHHHHHHHHHH/rB:s1;s2;s1;s4;s4;s5;s6;s7s8;s3;s10;s5;s6;s7;s8;s9;s1;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.337743 0.000000 2.069939 1.245949 0.000000 1.410448 2.392457 3.408840 0.000000 2.429288 3.656093 4.492876 1.394777 0.000000 2.429494 2.798124 4.020750 1.394785 2.415873 0.000000 3.705191 4.808162 5.770706 2.416055 1.394973 2.789834 0.000000 3.705192 4.192796 5.411107 2.415897 2.789623 1.394902 2.415994 0.000000 4.200130 5.022315 6.151980 2.789682 2.415899 2.416056 1.394785 1.394918 0.000000 3.415280 2.244109 1.462246 4.630303 5.836094 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128 129 130 131 132 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.15913 0.83098 0.83480 0.71842 0.96177 0.96183 1.19751 0.12932 0.17190 0.45052 1.15998 0.82999 0.91590 0.84487 0.90022 1.11270 0.83982 -0.07353 0.17701 0.24219 1.15983 0.83022 0.89328 0.84882 0.89306 1.12527 0.87650 -0.06812 0.29328 0.26927 1.17434 0.81409 0.77158 0.24171 0.83479 0.95840 0.80909 -0.05735 -0.19673 0.19150 1.17429 0.81415 0.74758 0.51759 0.92376 0.92856 0.80369 0.09426 0.15396 0.26220 1.17429 0.81413 0.75013 0.52084 0.94494 0.92186 0.78785 0.09385 0.13041 0.24162 1.17439 0.81415 0.75779 0.49822 0.92881 0.93724 0.75646 0.03796 0.05372 0.23985 1.17439 0.81411 0.75639 0.51157 0.92462 0.94604 0.75057 -0.03710 0.12502 0.24380 1.17436 0.81417 0.75372 0.50954 0.94190 0.91578 0.77595 0.14932 -0.02225 0.24959 1.17427 0.81423 0.74193 0.60330 0.84019 0.87452 0.95471 0.06369 0.12253 0.21703 1.17420 0.81434 0.72877 0.65748 0.88565 0.91144 0.93282 0.15933 0.18388 0.23543 0.51916 0.25328 0.51566 0.21466 0.52030 0.24935 0.52047 0.24822 0.52032 0.24737 0.49375 0.20646 0.51675 0.26145 0.51679 0.26171 0.51464 0.27845 0.51350 0.26324 0.51349 0.26309 0.0799 0.2641 -0.0014 0.2760 -58.3807 -59.1649 -68.8407 -3.0466 0.0176 -0.0034 3.7481 2.9639 -6.7120 -3.0466 0.0176 -0.0034 -30.5147 3.9315 0.0833 -18.8324 -13.5025 -0.0219 4.5128 -0.0194 0.0242 -0.0265 -3061.6760 -339.2022 -84.7715 -53.6216 1.0190 4.0605 0.1041 0.1737 -0.0546 -579.3259 -586.1115 -83.0286 -0.0256 0.1534 0.4502 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.1057 AuxInfo=1/0/N:11,10,9,7,8,5,6,4,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.2/rA:22NN2N2C3C3C3C3C3C3CCHHHHHHHHHHH/rB:s1;s2;s1;s4;s4;s5;s6;s7s8;s3;s10;s5;s6;s7;s8;s9;s1;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.373793 0.000000 2.218925 1.304936 0.000000 1.410849 2.430482 3.545796 0.000000 2.432702 3.705786 4.646158 1.420861 0.000000 2.473236 2.876961 4.170917 1.421148 2.459736 0.000000 3.726376 4.880188 5.939706 2.451248 1.410313 2.832903 0.000000 3.747500 4.285085 5.574882 2.443889 2.820754 1.409482 2.440582 0.000000 4.248349 5.123666 6.338372 2.837956 2.452537 2.459919 1.414207 1.415757 0.000000 3.559870 2.315838 1.488236 4.745634 5.979777 5.044090 7.193300 6.439280 7.400587 0.000000 4.480351 3.372140 2.479639 5.678306 6.842841 6.013884 8.070464 7.383222 8.316599 1.543082 0.000000 2.656530 4.028971 4.711134 2.186472 1.097365 3.454149 2.178251 3.918118 3.445931 6.151338 6.938031 0.000000 2.709223 2.549647 3.831608 2.176167 3.445487 1.092708 3.925546 2.186125 3.455099 4.413463 5.399677 4.350943 0.000000 4.599786 5.838887 6.815015 3.440575 2.168939 3.928628 1.095743 3.437296 2.180908 8.134014 8.976206 2.497399 5.021242 0.000000 4.634199 4.942300 6.247090 3.434020 3.916754 2.165965 3.435079 1.096004 2.178973 6.923173 7.857675 5.014118 2.510006 4.345871 0.000000 5.343242 6.196983 7.424743 3.932878 3.445033 3.450715 2.182874 2.185002 1.094924 8.456201 9.365204 4.350524 4.360394 2.517946 2.515299 0.000000 1.031096 2.063577 2.353901 2.132919 2.642693 3.406783 4.047233 4.574503 4.843398 3.834842 4.626109 2.420769 3.736214 4.741350 5.533372 5.921507 0.000000 4.188805 3.054704 2.095948 5.416516 6.588656 5.777963 7.831923 7.165564 8.092831 1.107244 2.176181 6.680136 5.173456 8.739972 7.659786 9.151008 4.333454 0.000000 3.758244 2.387798 2.155344 4.701564 6.053929 4.680265 7.129907 6.013458 7.124100 1.108741 2.198321 6.414142 3.867111 8.141653 6.342027 8.130117 4.291809 1.799718 0.000000 5.486596 4.287181 3.438584 6.645341 7.864093 6.852557 9.061157 8.202868 9.221430 2.187515 1.105222 8.001824 6.128474 9.996634 8.581283 10.251675 5.681155 2.496386 2.562199 0.000000 4.388416 3.360113 2.795539 5.436713 6.594076 5.679682 7.741146 6.981796 7.920359 2.194116 1.104139 6.762924 5.076212 8.652914 7.418840 8.934545 4.632373 3.099975 2.533614 1.792797 0.000000 4.682388 3.801478 2.690193 5.986722 6.999873 6.548039 8.305611 7.928597 8.724357 2.189851 1.104241 6.921497 6.077983 9.127021 8.514309 9.795531 4.582098 2.540847 3.113342 1.792100 1.788815 0.000000 3.7743361 0.4303326 0.3984663 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= 129 129 129 129 129 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 3916 NPrTT= 19965 LenC2= 3602 LenP2D= 12489. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 9.08D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 129 129 129 129 129 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -474.781190972767 -474.816197608592 -0.035006635825 -474.935889320979 -0.119691712387 -474.439172576849 0.496716744130 -474.936309858063 -0.497137281215 -474.997438099548 -0.061128241484 -474.998044551991 -0.000606452444 -474.998197640079 -0.000153088088 -474.998237677812 -0.000040037732 -474.998244419720 -0.000006741908 -474.998243378533 0.000001041188 -474.998244648979 -0.000001270447 -474.998244647276 0.000000001703 -474.998244670397 -0.000000023120 -474.998244671177 -0.000000000780 -474.998244671271 -0.000000000094 -474.998244671274 -0.000000000003 -474.998244671 17 4.735104254732e+02 -2.216042145381e+03 7.122214623888e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779733. IVT= 72450 IEndB= 72450 NGot= 402653184 MDV= 364049704 LenX= 364049704 LenY= 364031839 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.14478616e-02 1.03917275e-01 -5.34051308e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.062751600 -0.001496706 -0.000031903 -0.041260198 -0.016324264 -0.000102629 0.076500740 0.018301965 0.000160530 0.020935165 0.000536038 -0.000050029 -0.002918222 0.015429985 0.000036155 -0.000792587 -0.023476295 0.000013446 -0.004414299 0.006216307 -0.000027195 0.000426565 -0.004591650 0.000008612 -0.017396324 -0.003666557 -0.000016832 0.013381636 -0.000656431 -0.000140984 0.006105376 0.002837164 0.000023593 0.003156708 0.006560061 0.000003582 0.006695099 0.000771219 0.000010712 -0.003887695 0.005056552 -0.000003155 -0.000992147 -0.006235891 -0.000004693 -0.006406987 -0.001311542 -0.000017867 0.010093742 0.011980608 0.000056689 -0.001652096 -0.006619553 0.005246339 -0.001795468 -0.006781419 -0.005051944 0.006121189 -0.003773239 -0.000020318 0.000396427 0.003588528 -0.004779178 0.000454978 0.003655119 0.004687069 0.076500740 0.014920289 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -475.014946424709 -475.015012084246 -0.000065659537 -475.015012199860 -0.000000115614 -475.014991356664 0.000020843196 -475.014987871401 0.000003485263 -475.014991580228 -0.000003708827 -475.014991693748 -0.000000113520 -475.014991719445 -0.000000025697 -475.014991719743 -0.000000000298 -475.014991719846 -0.000000000103 -475.014991719855 -0.000000000009 -475.014991720 11 4.726613746206e+02 -2.198170740399e+03 7.038212956027e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779733. IVT= 72450 IEndB= 72450 NGot= 402653184 MDV= 364049704 LenX= 364049704 LenY= 364031839 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= 8778 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 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 -14.074984 -14.056628 -14.020964 -9.956051 -9.921129 -9.909940 -9.909237 -9.907363 -9.902776 -9.901730 -9.887199 -0.982728 -0.850179 -0.770992 -0.711498 -0.678184 -0.664005 -0.610831 -0.566516 -0.545367 -0.526065 -0.489698 -0.452937 -0.436452 -0.410050 -0.397387 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6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.15918 0.83101 0.83276 0.74216 0.94712 0.96877 1.17617 0.11400 0.20551 0.43930 1.16012 0.82995 0.92044 0.84717 0.86284 1.08412 0.84764 -0.04006 0.23000 0.25771 1.15998 0.83019 0.89988 0.85385 0.86348 1.09832 0.87039 -0.02894 0.31045 0.27649 1.17440 0.81415 0.77014 0.28395 0.82542 0.93990 0.80865 -0.06652 -0.18698 0.17400 1.17434 0.81418 0.74730 0.53753 0.90892 0.91293 0.80714 0.09186 0.15244 0.26196 1.17433 0.81416 0.75010 0.53650 0.93832 0.90008 0.79101 0.10263 0.13161 0.23395 1.17443 0.81418 0.75755 0.51239 0.91952 0.91951 0.76195 0.05257 0.05287 0.22543 1.17443 0.81414 0.75635 0.52405 0.91038 0.93010 0.75917 -0.04363 0.12829 0.23999 1.17440 0.81421 0.75300 0.52653 0.93025 0.89830 0.78143 0.14114 0.00233 0.24229 1.17435 0.81423 0.74295 0.61895 0.83825 0.87775 0.91621 0.07375 0.17089 0.15872 1.17426 0.81442 0.72884 0.66929 0.89460 0.92357 0.88676 0.18525 0.21281 0.16818 0.51450 0.26450 0.51203 0.22082 0.51602 0.25935 0.51594 0.25917 0.51568 0.25573 0.48631 0.21607 0.51251 0.26997 0.51206 0.27251 0.50932 0.27953 0.50992 0.26687 0.50884 0.26237 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 N N N C C C C C C C C H H H H H H H H H H H -0.415982 0.000084 -0.134091 0.462908 -0.408608 -0.372679 -0.190401 -0.193272 -0.263889 -0.386053 -0.657977 0.221002 0.267145 0.224628 0.224884 0.228584 0.297618 0.217524 0.215429 0.211150 0.223209 0.228787 0.00000 3.37702580e-02 1.10938955e-01 -1.90987129e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0858 0.2820 -0.0485 0.2987 -56.5011 -59.6527 -69.1936 -3.3770 0.6323 1.9497 5.2814 2.1297 -7.4111 -3.3770 0.6323 1.9497 -20.4218 -0.2030 -10.2167 -19.9532 -13.4098 -7.8663 0.4152 -2.1036 -3.5463 -7.2841 -2928.7065 -333.1119 -160.8714 -43.0757 -22.3126 11.8424 -17.7732 -67.9268 -36.3631 -578.6867 -592.3608 -93.3039 -7.2507 -20.5287 2.5509 0 -475.0149917 7.455E-9 5.004E-5 3.9265872,1.5833916,-5.5099788,-2.5106846,0.4700638,1.4495867 C01 [X(C8H11N3)] 0.0337703 0.110939 -0.0190987 @ -0.000030292 0.000002971 0.000028621 0.000168687 0.000074576 -0.000025809 -0.000247050 -0.000148288 -0.000061218 0.000041882 -0.000061513 0.000035500 -0.000047121 0.000043944 -0.000011113 -0.000024286 -0.000011680 0.000007129 0.000040108 -0.000000027 0.000003169 0.000001887 0.000060663 -0.000003438 0.000004113 -0.000025336 -0.000003888 0.000011724 0.000037711 0.000103012 -0.000003870 0.000053677 -0.000036532 0.000020043 -0.000003441 -0.000010695 0.000026907 0.000021101 0.000002741 0.000008018 0.000008265 0.000001331 -0.000003001 -0.000005935 -0.000002807 0.000016465 -0.000005135 -0.000001021 0.000034514 0.000007704 -0.000003990 0.000007153 -0.000002676 -0.000021742 -0.000023132 -0.000000257 -0.000027449 -0.000017666 -0.000018575 0.000013981 -0.000015121 -0.000014397 0.000013474 0.000030037 -0.000013353 0.000000746 138.1057 AuxInfo=1/0/N:11,10,9,7,8,5,6,4,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.2/rA:22NN2N2C3C3C3C3C3C3CCHHHHHHHHHHH/rB:s1;s2;s1;s4;s4;s5;s6;s7s8;s3;s10;s5;s6;s7;s8;s9;s1;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000134798 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H11N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 138.1057 0 1 AuxInfo=1/0/N:11,10,9,7,8,5,6,4,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.2/rA:22NN2N2C3C3C3C3C3C3CCHHHHHHHHHHH/rB:s1;s2;s1;s4;s4;s5;s6;s7s8;s3;s10;s5;s6;s7;s8;s9;s1;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5023.inp" -scrdir="/scratch/" chk=000134798-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 000134798 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 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 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000309 0.000060 0.032590 0.012128 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.722071e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 546.6730654048 132 308 132 40 40 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 22 22 22 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 0 138.1057 AuxInfo=1/0/N:11,10,9,7,8,5,6,4,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.2/rA:22NN2N2C3C3C3C3C3C3CCHHHHHHHHHHH/rB:s1;s2;s1;s4;s4;s5;s6;s7s8;s3;s10;s5;s6;s7;s8;s9;s1;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.373794 0.000000 2.218926 1.304937 0.000000 1.410849 2.430483 3.545797 0.000000 2.432702 3.705787 4.646159 1.420861 0.000000 2.473236 2.876961 4.170917 1.421149 2.459736 0.000000 3.726376 4.880188 5.939706 2.451247 1.410313 2.832904 0.000000 3.747501 4.285085 5.574883 2.443889 2.820754 1.409482 2.440582 0.000000 4.248348 5.123666 6.338372 2.837955 2.452536 2.459918 1.414206 1.415756 0.000000 3.559870 2.315838 1.488235 4.745635 5.979777 5.044090 7.193300 6.439280 7.400587 0.000000 4.480351 3.372140 2.479639 5.678307 6.842841 6.013884 8.070464 7.383223 8.316598 1.543082 0.000000 2.656530 4.028972 4.711135 2.186471 1.097365 3.454149 2.178251 3.918119 3.445931 6.151338 6.938031 0.000000 2.709223 2.549646 3.831608 2.176168 3.445487 1.092709 3.925546 2.186126 3.455099 4.413463 5.399676 4.350943 0.000000 4.599786 5.838887 6.815015 3.440574 2.168938 3.928628 1.095743 3.437296 2.180908 8.134014 8.976206 2.497399 5.021242 0.000000 4.634199 4.942300 6.247090 3.434020 3.916754 2.165965 3.435079 1.096004 2.178973 6.923174 7.857675 5.014118 2.510007 4.345871 0.000000 5.343242 6.196982 7.424743 3.932877 3.445033 3.450714 2.182873 2.185001 1.094924 8.456200 9.365203 4.350524 4.360394 2.517946 2.515298 0.000000 1.031096 2.063577 2.353901 2.132919 2.642694 3.406783 4.047234 4.574504 4.843398 3.834841 4.626109 2.420770 3.736214 4.741350 5.533373 5.921507 0.000000 4.188805 3.054705 2.095948 5.416517 6.588656 5.777963 7.831924 7.165564 8.092830 1.107243 2.176180 6.680136 5.173456 8.739973 7.659787 9.151008 4.333453 0.000000 3.758244 2.387797 2.155344 4.701564 6.053929 4.680266 7.129908 6.013459 7.124100 1.108740 2.198320 6.414142 3.867111 8.141653 6.342028 8.130117 4.291809 1.799718 0.000000 5.486596 4.287181 3.438584 6.645341 7.864093 6.852557 9.061157 8.202868 9.221429 2.187515 1.105222 8.001824 6.128473 9.996634 8.581283 10.251674 5.681154 2.496386 2.562198 0.000000 4.388416 3.360112 2.795539 5.436713 6.594077 5.679682 7.741146 6.981797 7.920359 2.194116 1.104138 6.762923 5.076212 8.652913 7.418840 8.934544 4.632373 3.099975 2.533614 1.792797 0.000000 4.682388 3.801478 2.690193 5.986722 6.999874 6.548039 8.305611 7.928597 8.724356 2.189851 1.104241 6.921497 6.077983 9.127020 8.514309 9.795530 4.582097 2.540847 3.113342 1.792101 1.788814 0.000000 C8H11N3 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 0 138.1057 AuxInfo=1/0/N:11,10,9,7,8,5,6,4,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.2/rA:22NN2N2C3C3C3C3C3C3CCHHHHHHHHHHH/rB:s1;s2;s1;s4;s4;s5;s6;s7s8;s3;s10;s5;s6;s7;s8;s9;s1;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 3.7743360 0.4303326 0.3984663 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= 3916 NPrTT= 19965 LenC2= 3602 LenP2D= 12489. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 9.08D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 130 130 130 130 130 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -474.809078449868 -474.812731226822 -0.003652776954 -474.935062658918 -0.122331432096 -474.528054490478 0.407008168440 -474.972523155393 -0.444468664915 -475.014107230134 -0.041584074741 -475.014910678106 -0.000803447972 -475.014979206785 -0.000068528679 -475.014997782168 -0.000018575382 -475.014999999539 -0.000002217371 -475.015006209727 -0.000006210189 -475.015006185609 0.000000024118 -475.015006264548 -0.000000078939 -475.015006307608 -0.000000043060 -475.015006331963 -0.000000024355 -475.015006332323 -0.000000000360 -475.015006332335 -0.000000000012 -475.015006332350 -0.000000000015 -475.015006332 18 4.726612350616e+02 -2.198170387823e+03 7.038210810242e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779953. IVT= 72670 IEndB= 72670 NGot= 402653184 MDV= 364049484 LenX= 364049484 LenY= 364031619 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= 8778 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652828 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39713867. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 5.33D-15 1.45D-09 XBig12= 5.98D+02 2.01D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.33D-15 1.45D-09 XBig12= 2.18D+02 3.12D+00. 66 vectors produced by pass 2 Test12= 5.33D-15 1.45D-09 XBig12= 4.77D-01 1.11D-01. 66 vectors produced by pass 3 Test12= 5.33D-15 1.45D-09 XBig12= 1.53D-04 1.22D-03. 41 vectors produced by pass 4 Test12= 5.33D-15 1.45D-09 XBig12= 2.66D-08 1.85D-05. 5 vectors produced by pass 5 Test12= 5.33D-15 1.45D-09 XBig12= 2.68D-12 2.04D-07. 2 vectors produced by pass 6 Test12= 5.33D-15 1.45D-09 XBig12= 5.23D-16 2.76D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 312 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.000 -1.966 104.099 -7.259 -1.823 55.219 389.833 -13.977 208.897 -23.861 -4.002 81.189 (Enter /mnt/data/applications/G09/g09/l716.exe) PT554.200S 2017-07-11T14:08:19.000+02:00 -14.07498 -14.05663 -14.02097 -9.95606 -9.92113 -9.90995 -9.90924 -9.90737 -9.90278 -9.90174 -9.88720 -0.98273 -0.85018 -0.77100 -0.71150 -0.67819 -0.66401 -0.61083 -0.56652 -0.54537 -0.52607 -0.48970 -0.45294 -0.43646 -0.41005 -0.39739 -0.39333 -0.38404 -0.37571 -0.34941 -0.34446 -0.32599 -0.31902 -0.31620 -0.30592 -0.29437 -0.25795 -0.22754 -0.19428 -0.18431 -0.07441 -0.03833 -0.01557 0.06465 0.09759 0.10408 0.10579 0.11223 0.12624 0.12921 0.13384 0.14881 0.16056 0.17028 0.17130 0.17511 0.18543 0.19852 0.20509 0.21969 0.22455 0.25946 0.26795 0.27200 0.27572 0.28252 0.28490 0.30581 0.32066 0.33069 0.33585 0.34549 0.35281 0.35957 0.37848 0.38386 0.38732 0.39891 0.40000 0.41276 0.42610 0.43850 0.46042 0.46927 0.47032 0.49382 0.49736 0.55090 0.56470 0.59442 0.60723 0.62399 0.63152 0.65627 0.65760 0.67553 0.70628 0.74900 0.81707 0.86382 0.90270 0.91436 0.92767 0.94921 0.97496 0.99070 0.99618 1.02372 1.06959 1.07463 1.10027 1.10773 1.12223 1.17145 1.19747 1.26118 1.28061 1.32034 1.44860 1.46123 1.47807 22.27059 22.51099 22.53699 22.55602 22.63015 22.63299 22.66868 22.76640 31.32302 31.50325 31.53698 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 N N N C C C C C C C C H H H H H H H H H H H -0.415968 0.000104 -0.134105 0.462886 -0.408567 -0.372808 -0.190432 -0.193254 -0.263866 -0.386013 -0.658048 0.221012 0.267190 0.224649 0.224887 0.228585 0.297623 0.217521 0.215417 0.211165 0.223221 0.228802 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 N N N C C C C C C C C -0.118345 0.000104 -0.134105 0.462886 -0.187555 -0.105619 0.034217 0.031634 -0.035282 0.046925 0.005139 0.00000 3.20103377e-02 -1.01881054e-01 4.89018332e-02 2.09000192e+02 -1.96644992e+00 1.04099325e+02 -7.25940684e+00 -1.82326535e+00 5.52188230e+01 -3.9277 -0.0003 -0.0002 -0.0001 3.7223 11.9959 38.3775 53.8950 103.4757 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 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 38.2054 53.8909 103.4742 121.2038 222.9352 230.8705 250.6674 322.5924 334.4264 406.1394 450.5745 508.2552 555.1945 614.4607 622.9052 677.6403 699.0306 761.8715 805.0131 824.1414 834.9298 902.6857 924.5885 967.6697 982.5768 988.6569 1021.1482 1037.3587 1075.8935 1087.9566 1115.0836 1168.6374 1170.8856 1182.0397 1244.8549 1262.4855 1319.6659 1323.3641 1375.7291 1384.2713 1404.4374 1439.7538 1460.1023 1466.0275 1477.9614 1485.1435 1505.3586 1596.2146 1617.9793 2968.4910 2988.6813 3033.9671 3088.8317 3095.6390 3118.2389 3131.9561 3144.2425 3164.9348 3182.0491 3401.8073 2.7260 3.6376 3.0731 4.4920 1.2428 5.5251 3.1704 3.1811 4.3795 2.9055 3.8918 2.9434 4.0099 6.3562 5.4199 1.3579 1.8138 1.7073 1.2110 3.3148 1.2578 1.4508 2.2710 1.3596 6.0762 1.3081 2.1297 3.8449 1.8265 1.7712 2.2608 1.9933 1.1455 1.1979 1.3277 1.7004 1.4317 1.3586 2.7690 1.5169 5.3982 2.2805 1.1128 1.0688 1.9365 1.0675 2.5211 5.9104 6.2180 1.0574 1.0352 1.1036 1.0996 1.1015 1.0874 1.0870 1.0934 1.0985 1.0962 1.0747 0.0023 0.0062 0.0194 0.0389 0.0364 0.1735 0.1174 0.1950 0.2886 0.2824 0.4655 0.4480 0.7282 1.4140 1.2390 0.3674 0.5222 0.5839 0.4624 1.3265 0.5166 0.6965 1.1438 0.7501 3.4563 0.7533 1.3084 2.4378 1.2457 1.2352 1.6563 1.6039 0.9253 0.9861 1.2122 1.5968 1.4691 1.4019 3.0878 1.7126 6.2735 2.7852 1.3977 1.3534 2.4922 1.3873 3.3660 8.8726 9.5906 5.4898 5.4477 5.9853 6.1814 6.2191 6.2294 6.2820 6.3689 6.4831 6.5398 7.3273 0.2959 0.3520 0.1150 0.1240 3.1568 2.7212 4.3116 12.8071 9.5042 0.0217 4.0246 17.9616 5.8414 1.8444 20.2985 34.2971 94.6840 84.9132 3.6736 2.4088 0.4476 10.4221 1.9842 0.0029 1.5968 1.4352 1.8653 11.0063 27.2163 15.2932 41.4420 134.2980 16.4139 6.0051 89.4044 85.6612 4.7478 13.2163 23.0039 7.3028 86.0573 59.5773 12.8806 10.3239 0.2806 9.1652 239.8001 6.4130 122.7587 56.7461 42.4710 14.7886 47.0908 37.8968 12.4857 0.7806 31.0194 29.8443 3.6219 3.6405 7 7 7 6 6 6 6 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