Gaussian 09 GINC-KIMIK2132 CBGUSER 000035190 EM64L-G09RevD.01 8-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 516.078 0 1 AuxInfo=1/0/N:16,18,19,15,21,20,17,1,2,9,10,11,6,7,8,3,4,5,12,13,14/E:(2,3)(5,6)(8,9)(10,11,12,13,14,15)(16,17,18)(19,20)/CRV:1.3,2.3,3.3,19.2,20.2,21.2/rA:21ClClClClClClClClClClClN2N2N2CC3CC3C3CC/rB:;;;;;;;;;;;;;s1s2;s12s13s15;s3s4s5s15;s12s14;s13s14;s6s7s8s19;s9s10s11s18;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31057.inp" -scrdir="/scratch/" chk=000035190.chk nprocshared=8 mem=31GB #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 000035190 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 35 35 35 35 35 35 35 35 35 14 14 14 12 12 12 12 12 12 12 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 3 3 3 3 3 3 3 3 3 3 3 2 2 2 0 0 0 0 0 0 0 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 3 4 5 6 7 8 9 10 11 12 12 13 13 14 14 15 15 18 19 15 15 17 17 17 20 20 20 21 21 21 16 18 16 19 18 19 16 17 21 20 1.8508 1.8508 1.8112 1.8061 1.806 1.8106 1.8086 1.8099 1.8107 1.8085 1.8099 1.3429 1.3428 1.3428 1.3428 1.3428 1.3426 1.4908 1.5885 1.4907 1.4909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 16 16 18 1 1 1 2 2 16 12 12 13 3 3 3 4 4 5 12 12 14 13 13 14 6 6 6 7 7 8 9 9 9 10 10 11 12 13 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 18 19 19 2 16 17 16 17 17 13 15 15 4 5 15 5 15 15 14 21 21 14 20 20 7 8 19 8 19 19 10 11 18 11 18 18 113.3722 113.3699 113.3738 101.0284 111.1722 108.3697 111.1803 108.3661 115.6767 126.6233 116.6861 116.6906 106.3961 106.4062 114.0266 106.8186 111.384 111.3727 126.6249 116.6852 116.6899 126.6359 116.6818 116.6823 105.5641 107.8712 110.8345 105.7803 115.7393 110.6112 105.5623 107.8657 110.8327 105.7835 115.7416 110.6141 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 16 16 19 19 16 16 19 19 18 18 1 1 2 2 17 17 1 1 1 2 2 2 16 16 16 12 12 12 14 14 14 13 13 13 14 14 14 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 16 16 18 18 16 16 19 19 18 18 19 19 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 20 20 20 20 20 20 13 15 14 21 12 15 14 20 12 21 13 20 12 13 12 13 12 13 3 4 5 3 4 5 3 4 5 9 10 11 9 10 11 6 7 8 6 7 8 0.0113 -179.9922 -0.0175 179.982 -0.0099 179.9936 0.0144 -179.9812 0.0212 -179.9784 -0.0195 179.9761 -145.855 34.1419 -34.1343 145.8626 90.0063 -89.9968 54.4131 -66.0152 174.8462 -54.4092 -174.8375 66.0239 179.998 59.5697 -59.5689 60.0002 -179.8575 -59.5929 -120.0003 0.142 120.4067 59.9963 -179.8593 -59.6028 -119.9997 0.1446 120.4011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 106 126 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= 14535 NPrTT= 65410 LenC2= 10533 LenP2D= 29083. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 1.36D-03 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00231 0.00818 0.00888 0.00888 0.01608 0.01651 0.02409 0.02449 0.02455 0.03610 0.06243 0.07858 0.08426 0.09275 0.10899 0.11134 0.11135 0.11943 0.15838 0.17499 0.20024 0.22305 0.22493 0.23567 0.24837 0.24999 0.24999 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25025 0.25138 0.25237 0.25295 0.25321 0.25350 0.25457 0.25513 0.25535 0.25646 0.26933 0.28565 0.31799 0.32601 0.33363 0.38872 0.51731 0.51770 0.56498 0.56572 0.56596 0.57731 RFO step: Lambda=-1.26294465D-06. 1 2 3 0.00201813 0.00000185 0.00000000 0.00000174 0.00000044 0.00000044 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 A32 A33 A34 A35 A36 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 3.51516 3.51515 3.48771 3.51435 3.51436 3.52139 3.47100 3.51806 3.51847 3.47100 3.52099 2.56959 2.57157 2.56957 2.57159 2.57018 2.57016 2.91902 2.97728 2.89747 2.89747 2.01274 2.01274 2.00263 1.87868 1.90197 1.90534 1.90200 1.90533 1.96844 2.17260 2.05526 2.05524 1.90181 1.90183 1.94389 1.88548 1.91492 1.91489 2.18273 2.02519 2.07527 2.18272 2.02516 2.07530 1.90743 1.90753 1.88627 1.90853 1.96380 1.88954 1.90854 1.90752 1.88896 1.90743 1.96378 1.88687 -0.01285 -3.14051 -0.00380 3.13899 0.01300 3.14066 0.00347 -3.13862 0.01799 -3.12483 -0.01782 3.12429 -2.59990 0.55468 -0.55436 2.60022 1.56447 -1.56414 1.02530 -1.08189 3.13248 -1.02404 -3.13122 1.08314 -3.14098 1.03502 -1.03380 1.04400 -3.12833 -1.02028 -2.09648 0.01438 2.12243 1.02453 3.13219 -1.03974 -2.11753 -0.00987 2.10138 0.00004 0.00004 -0.00016 0.00004 0.00004 0.00005 -0.00017 0.00008 0.00007 -0.00017 0.00006 0.00000 0.00012 0.00000 0.00012 0.00005 0.00005 0.00011 -0.00021 -0.00004 -0.00004 0.00009 0.00009 0.00003 0.00002 0.00009 -0.00017 0.00008 -0.00017 0.00015 -0.00009 0.00005 0.00004 0.00012 0.00012 -0.00036 0.00014 0.00000 0.00000 -0.00006 0.00008 -0.00001 -0.00006 0.00008 -0.00002 -0.00003 0.00000 0.00002 0.00000 0.00004 -0.00003 -0.00001 0.00000 -0.00003 -0.00003 0.00004 0.00003 0.00001 -0.00003 0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00002 -0.00003 0.00001 0.00003 -0.00001 -0.00004 -0.00008 0.00008 0.00004 0.00002 -0.00002 -0.00009 -0.00001 -0.00018 0.00008 0.00016 -0.00001 0.00000 0.00008 -0.00009 0.00003 0.00003 0.00004 0.00000 0.00000 0.00001 -0.00004 -0.00003 -0.00003 -0.00001 0.00000 0.00000 0.00015 0.00015 0.00006 0.00004 0.00004 -0.00001 0.00039 0.00002 0.00002 0.00039 -0.00001 0.00009 0.00004 0.00009 0.00004 0.00004 0.00003 -0.00011 -0.00014 0.00011 0.00011 0.00008 0.00008 -0.00008 0.00002 0.00019 -0.00026 0.00018 -0.00026 0.00012 -0.00016 0.00008 0.00008 0.00021 0.00021 -0.00051 0.00034 -0.00011 -0.00011 0.00004 -0.00012 0.00007 0.00004 -0.00012 0.00007 0.00004 0.00012 -0.00002 0.00002 -0.00019 0.00004 0.00003 0.00012 0.00003 0.00003 -0.00019 -0.00001 0.00065 -0.00073 -0.00007 -0.00038 -0.00063 0.00075 0.00002 0.00040 -0.00045 -0.00014 0.00048 0.00010 0.00053 -0.00076 0.00077 -0.00052 0.00065 -0.00064 -0.00025 -0.00012 -0.00039 0.00001 0.00015 -0.00013 -0.00012 0.00002 -0.00026 -0.00010 -0.00017 -0.00025 -0.00038 -0.00045 -0.00053 0.00022 0.00014 0.00006 0.00056 0.00049 0.00041 -0.00017 -0.00018 -0.00063 0.00011 0.00013 0.00026 -0.00141 0.00029 0.00024 -0.00140 0.00030 -0.00018 0.00013 -0.00017 0.00012 0.00003 0.00003 0.00059 -0.00035 -0.00026 -0.00026 0.00015 0.00015 0.00030 -0.00031 0.00021 -0.00027 0.00016 -0.00025 0.00043 0.00000 0.00001 -0.00001 -0.00042 -0.00041 -0.00046 0.00037 0.00048 0.00046 -0.00030 0.00048 -0.00018 -0.00030 0.00049 -0.00019 -0.00018 -0.00025 0.00010 -0.00002 0.00053 -0.00019 -0.00006 -0.00025 -0.00019 -0.00014 0.00053 0.00010 -0.00052 -0.00001 0.00049 -0.00055 0.00047 -0.00004 -0.00037 0.00055 -0.00039 0.00068 0.00033 -0.00061 0.00015 0.00062 -0.00002 0.00046 0.00005 0.00053 -0.00227 -0.00176 -0.00278 -0.00160 -0.00109 -0.00210 -0.00191 -0.00140 -0.00241 0.00272 0.00285 0.00308 0.00175 0.00187 0.00210 -0.00310 -0.00293 -0.00275 -0.00225 -0.00207 -0.00190 -0.00002 -0.00003 -0.00058 0.00015 0.00017 0.00025 -0.00102 0.00031 0.00027 -0.00101 0.00028 -0.00009 0.00016 -0.00009 0.00016 0.00006 0.00007 0.00048 -0.00050 -0.00015 -0.00015 0.00023 0.00023 0.00023 -0.00029 0.00039 -0.00053 0.00034 -0.00051 0.00056 -0.00016 0.00009 0.00007 -0.00021 -0.00020 -0.00097 0.00071 0.00036 0.00035 -0.00026 0.00037 -0.00011 -0.00026 0.00037 -0.00011 -0.00013 -0.00014 0.00008 -0.00001 0.00034 -0.00015 -0.00004 -0.00014 -0.00016 -0.00010 0.00034 0.00010 0.00013 -0.00074 0.00042 -0.00093 -0.00016 0.00071 -0.00034 0.00094 -0.00084 0.00054 0.00080 -0.00051 0.00068 -0.00013 0.00074 -0.00006 0.00070 -0.00011 -0.00253 -0.00188 -0.00317 -0.00159 -0.00094 -0.00223 -0.00203 -0.00138 -0.00267 0.00263 0.00268 0.00283 0.00137 0.00142 0.00157 -0.00288 -0.00279 -0.00268 -0.00168 -0.00158 -0.00148 3.51514 3.51511 3.48714 3.51450 3.51453 3.52164 3.46999 3.51837 3.51874 3.46999 3.52127 2.56950 2.57174 2.56949 2.57175 2.57024 2.57023 2.91950 2.97679 2.89732 2.89732 2.01297 2.01297 2.00285 1.87839 1.90236 1.90481 1.90234 1.90481 1.96899 2.17245 2.05536 2.05531 1.90160 1.90162 1.94292 1.88619 1.91528 1.91524 2.18247 2.02555 2.07516 2.18246 2.02553 2.07519 1.90730 1.90739 1.88635 1.90853 1.96414 1.88938 1.90850 1.90738 1.88880 1.90732 1.96412 1.88697 -0.01273 -3.14125 -0.00338 3.13806 0.01284 3.14136 0.00313 -3.13768 0.01714 -3.12429 -0.01701 3.12378 -2.59922 0.55454 -0.55362 2.60015 1.56517 -1.56425 1.02277 -1.08376 3.12930 -1.02562 -3.13216 1.08091 3.14018 1.03364 -1.03647 1.04662 -3.12564 -1.01745 -2.09512 0.01580 2.12399 1.02164 3.12940 -1.04243 -2.11922 -0.01146 2.09990 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000359 0.000082 0.008364 0.002018 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.566024e-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 3 4 5 6 7 8 9 10 11 12 12 13 13 14 14 15 15 18 19 15 15 17 17 17 20 20 20 21 21 21 16 18 16 19 18 19 16 17 21 20 1.8601 1.8601 1.8456 1.8597 1.8597 1.8634 1.8368 1.8617 1.8619 1.8368 1.8632 1.3598 1.3608 1.3598 1.3608 1.3601 1.3601 1.5447 1.5755 1.5333 1.5333 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 16 16 18 1 1 1 2 2 16 12 12 13 3 3 3 4 4 5 12 12 14 13 13 14 6 6 6 7 7 8 9 9 9 10 10 11 12 13 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 18 19 19 2 16 17 16 17 17 13 15 15 4 5 15 5 15 15 14 21 21 14 20 20 7 8 19 8 19 19 10 11 18 11 18 18 115.3213 115.3216 114.7421 107.6404 108.9749 109.1677 108.9768 109.1672 112.783 124.481 117.7579 117.7565 108.9658 108.9666 111.3766 108.0299 109.7171 109.7153 125.061 116.0347 118.9043 125.0608 116.033 118.9062 109.2879 109.2933 108.0751 109.3509 112.5175 108.2625 109.3514 109.2928 108.2295 109.2874 112.5165 108.1097 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 18 18 16 16 19 19 16 16 19 19 18 18 1 1 2 2 17 17 1 1 1 2 2 2 16 16 16 12 12 12 14 14 14 13 13 13 14 14 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 16 16 18 18 16 16 19 19 18 18 19 19 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 20 20 20 20 20 13 15 14 21 12 15 14 20 12 21 13 20 12 13 12 13 12 13 3 4 5 3 4 5 3 4 5 9 10 11 9 10 11 6 7 8 6 7 -0.7365 -179.9378 -0.2175 179.8507 0.745 179.9464 0.1989 -179.8297 1.0307 -179.0393 -1.0207 179.0087 -148.9633 31.7806 -31.7626 148.9814 89.6374 -89.6187 58.7451 -61.9875 179.4777 -58.6731 -179.4057 62.0594 180.035 59.3023 -59.2325 59.8166 -179.2399 -58.4578 -120.1196 0.8239 121.606 58.7012 179.461 -59.5729 -121.3256 -0.5658 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 516.078 AuxInfo=1/0/N:16,18,19,15,21,20,17,1,2,9,10,11,6,7,8,3,4,5,12,13,14/E:(2,3)(5,6)(8,9)(10,11,12,13,14,15)(16,17,18)(19,20)/CRV:1.3,2.3,3.3,19.2,20.2,21.2/rA:21ClClClClClClClClClClClN2N2N2CC3CC3C3CC/rB:;;;;;;;;;;;;;s1s2;s12s13s15;s3s4s5s15;s12s14;s13s14;s6s7s8s19;s9s10s11s18;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.856800 0.000000 3.302050 3.301913 0.000000 3.394474 4.450558 2.896408 0.000000 4.450446 3.394244 2.896556 2.900200 0.000000 5.429637 6.990799 7.127874 4.520740 6.333885 0.000000 6.775187 7.676267 8.891107 6.689000 7.612864 2.882114 0.000000 4.866614 6.563319 7.662159 5.859597 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0.000000 2.947441 3.989261 4.987387 3.251914 4.220208 3.117637 4.068732 3.129926 5.135759 5.257068 5.120726 2.406539 0.000000 5.182981 5.183046 6.871968 5.139410 5.137987 3.796765 2.938080 3.790651 3.787935 2.938051 3.799458 2.414136 2.414132 0.000000 1.860145 1.860135 2.829893 2.813855 2.813831 5.297282 6.515781 5.315826 5.318147 6.515751 5.295198 2.488269 2.488242 4.270825 0.000000 2.777539 2.777564 4.240192 3.223913 3.223066 4.348913 5.100117 4.361815 4.362747 5.100074 4.348123 1.359769 1.359758 2.726145 1.544680 0.000000 2.804791 2.804774 1.845618 1.859712 1.859719 5.533038 7.229467 6.298460 6.302370 7.228281 5.532148 3.362912 3.362716 5.092951 1.575510 2.598673 0.000000 5.002108 4.259388 6.259289 5.035622 4.295416 4.826471 4.293257 4.837119 2.757479 2.807431 2.756550 1.360818 2.713828 1.360082 3.718383 2.298609 4.538748 0.000000 4.259348 5.002174 6.259615 4.296437 5.034070 2.756136 2.807447 2.757861 4.834688 4.293174 4.828962 2.713834 1.360825 1.360072 3.718373 2.298611 4.538675 2.290859 0.000000 5.060875 6.370788 7.303921 4.999149 6.323319 1.863439 1.836776 1.861678 6.147863 5.131982 6.139014 4.246697 2.456476 2.493344 4.943282 3.692624 5.662429 3.711369 1.533275 0.000000 6.370630 5.060814 7.303490 6.325359 4.998804 6.135567 5.132062 6.151220 1.861897 1.836776 1.863227 2.456492 4.246694 2.493327 4.943328 3.692641 5.662771 1.533274 3.711355 4.986458 0.000000 0.1535153 0.1195980 0.0834839 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= 274 274 274 274 274 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= 14535 NPrTT= 65410 LenC2= 10530 LenP2D= 29014. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 1.56D-03 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 274 274 274 274 274 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -5489.79329581776 -5489.73829565011 0.055000167642 -5489.92428382644 -0.185988176330 -5490.03424278087 -0.109958954423 -5490.05148484256 -0.017242061696 -5490.05730158171 -0.005816739151 -5490.05770365190 -0.000402070185 -5490.05775565251 -0.000052000614 -5490.05776007535 -0.000004422833 -5490.05802120655 -0.000261131205 -5490.05802236569 -0.000001159144 -5490.05802192994 0.000000435755 -5490.05802253633 -0.000000606393 -5490.05802254197 -0.000000005633 -5490.05802254390 -0.000000001937 -5490.05802254373 0.000000000173 -5490.05802254396 -0.000000000235 -5490.05802254 17 5.475475623917e+03 -2.052827975451e+04 5.811064740634e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1006072552. IVT= 289176 IEndB= 289176 NGot= 4160749568 MDV= 3168042317 LenX= 3168042317 LenY= 3167953072 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= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.63007664e-02 -2.75041687e-04 -2.88739668e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 17 17 17 17 17 17 17 17 17 17 7 7 7 6 6 6 6 6 6 6 -0.002527343 0.016651400 -0.001717906 -0.002540336 -0.016647670 -0.001729350 0.017040188 -0.000014559 0.013853839 -0.011548211 0.023180492 -0.008646310 -0.011538971 -0.023187334 -0.008674322 0.017443392 0.008536862 -0.020336148 -0.020346875 -0.013054754 -0.003331816 0.009073615 0.008781288 0.024892503 0.009348460 -0.008496294 0.024909899 -0.020255626 0.013066693 -0.003968636 0.017171159 -0.008828104 -0.020430351 0.001991193 -0.006548548 -0.001010406 0.002011025 0.006603187 -0.001145476 -0.004950248 -0.000117475 0.000444056 0.040761782 0.000011004 0.008093566 0.013795696 -0.000082799 0.002351311 -0.003996126 0.000011662 0.006484718 -0.012037913 -0.009803220 -0.002566415 -0.012007097 0.010008309 -0.003040209 -0.013420496 0.019168102 -0.002271670 -0.013467265 -0.019238242 -0.002160876 0.040761782 0.012966264 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -5490.08359942694 -5490.08365325714 -0.000053830201 -5490.08364919339 0.000004063753 -5490.08365519511 -0.000006001719 -5490.08375754952 -0.000102354417 -5490.08375826145 -0.000000711925 -5490.08375686322 0.000001398226 -5490.08375881626 -0.000001953034 -5490.08375885792 -0.000000041668 -5490.08375885868 -0.000000000751 -5490.08375885920 -0.000000000520 -5490.08375885907 0.000000000122 -5490.08375886 12 5.474162889061e+03 -2.044890038266e+04 5.772378503089e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1006072552. IVT= 289176 IEndB= 289176 NGot= 4160749568 MDV= 3168042317 LenX= 3168042317 LenY= 3167953072 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= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 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 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.749291 -100.749280 -100.748086 -100.745847 -100.745846 -100.745810 -100.745809 -100.745746 -100.745746 -100.743023 -100.743020 -14.089133 -14.087905 -14.087895 -10.117501 -10.110232 -10.110229 -10.093642 -10.068947 -10.068944 -10.068570 -9.227935 -9.227891 -9.226722 -9.224460 -9.224451 -9.224316 -9.224312 -9.224232 -9.224225 -9.221552 -9.221547 -7.054909 -7.054898 -7.053857 -7.051563 -7.051562 -7.051249 -7.051246 -7.051180 -7.051177 -7.048792 -7.048789 -7.039502 -7.039491 -7.039164 -7.039152 -7.038060 -7.038027 -7.036034 -7.036032 -7.036016 -7.036015 -7.035946 -7.035945 -7.035590 -7.035589 -7.035498 -7.035497 -7.035485 -7.035484 -7.033118 -7.033115 -7.032552 -7.032548 -1.031394 -0.926572 -0.924699 -0.898446 -0.877896 -0.872590 -0.843335 -0.795608 -0.791293 -0.787335 -0.787156 -0.786241 -0.786183 -0.777311 -0.723129 -0.718009 -0.676788 -0.631679 -0.586377 -0.582759 -0.562642 -0.511464 -0.500386 -0.482670 -0.475908 -0.474916 -0.465780 -0.460487 -0.445265 -0.438310 -0.434367 -0.430131 -0.413308 -0.379069 -0.369310 -0.365450 -0.335449 -0.332239 -0.326355 -0.325545 -0.325018 -0.320658 -0.319989 -0.317437 -0.314613 -0.313355 -0.311765 -0.311615 -0.305338 -0.305098 -0.300015 -0.296704 -0.295665 -0.290514 -0.289007 -0.285643 -0.285366 -0.281639 -0.269270 -0.268511 -0.169483 -0.164221 -0.114246 -0.112195 -0.110169 -0.107324 -0.102838 -0.070198 -0.069564 -0.062836 -0.050569 -0.034571 -0.029990 0.011618 0.073069 0.086045 0.108281 0.110963 0.122174 0.153920 0.160167 0.192527 0.242646 0.243666 0.261595 0.265680 0.269958 0.286076 0.288626 0.293904 0.299883 0.307014 0.308238 0.330469 0.338278 0.349255 0.356956 0.366658 0.377611 0.398915 0.400165 0.413740 0.426702 0.441285 0.453160 0.475137 0.477436 0.491361 0.492000 0.523244 0.530342 0.540861 0.544391 0.550760 0.571777 0.573308 0.577162 0.583377 0.586607 0.590103 0.602580 0.606416 0.622018 0.623340 0.646194 0.653743 0.655190 0.665535 0.667746 0.675956 0.676071 0.689214 0.697387 0.699336 0.703142 0.714036 0.721988 0.723336 0.727588 0.745689 0.752060 0.754395 0.778312 0.778923 0.791305 0.797084 0.814248 0.828352 0.840949 0.862552 0.878035 0.888057 0.924056 0.926037 0.939615 0.972385 0.984584 0.998405 1.025977 1.047358 1.056923 1.079378 1.106591 1.150812 1.170313 1.291394 1.414544 1.468915 5.801165 5.815640 5.815751 5.824543 5.828399 5.830187 5.831486 5.833036 5.837589 5.849526 5.850307 5.853859 5.856961 5.857638 5.863103 5.866203 5.868834 5.871437 5.873837 5.876364 5.877870 5.878993 5.880170 5.881863 5.886679 5.887356 5.890428 5.894765 5.897378 5.899928 5.921918 5.924492 5.930805 8.497218 8.577090 8.628594 8.647701 8.670571 8.675839 8.684782 8.718620 8.730889 8.771047 8.797234 22.316984 22.361684 22.374382 22.462238 22.479343 22.501385 22.522301 31.398351 31.479607 31.503014 217.365623 217.455204 217.507658 217.531101 217.551424 217.552769 217.564872 217.606068 217.618532 217.664622 217.691217 137.016855 137.016862 137.016852 137.016927 137.016928 137.016846 137.016850 137.016919 137.016926 137.016881 137.016881 22.043860 22.042637 22.044149 15.962087 15.960674 15.961026 15.960374 15.954663 15.955032 15.954706 21.398409 21.398364 21.398410 21.398429 21.398405 21.398591 21.398574 21.398571 21.398553 21.398587 21.398611 20.478067 20.478080 20.477844 20.477829 20.477839 20.478342 20.478346 20.478295 20.478300 20.477985 20.478006 20.498170 20.498173 20.498701 20.498723 20.498568 20.498641 20.498268 20.498269 20.498280 20.498280 20.498260 20.498262 20.498887 20.498892 20.498979 20.498980 20.498895 20.498899 20.498308 20.498335 20.499103 20.499153 1.797494 1.979021 2.022579 2.151267 2.305717 2.344782 2.562605 3.024988 3.092643 3.131300 3.136716 3.142846 3.145093 3.258770 2.338332 2.183237 2.407462 2.259730 1.873196 2.406227 2.441821 2.004225 1.465325 1.794617 1.939408 1.839658 1.975476 1.979831 2.164167 2.175891 1.920705 2.101966 2.283797 2.105378 1.687589 1.656504 2.254906 2.284525 2.275607 2.322188 2.315371 2.369852 2.376361 2.351607 2.376133 2.403109 2.382196 2.385199 2.386093 2.360511 2.532520 2.533637 2.547623 2.603691 2.623259 2.644473 2.644720 2.657923 2.327030 2.386147 2.074689 2.139423 3.132872 3.072344 3.003964 2.742537 2.695377 2.623193 2.689400 2.722343 2.803167 2.608306 2.624874 2.447750 2.442259 2.239964 2.395439 2.491372 1.546811 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6 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 8 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 9 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 10 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 11 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 12 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|9 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|10 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 0.74388 1.22395 0.97525 1.01031 1.09946 0.91378 1.80248 1.78805 1.79575 0.22693 0.22869 0.22787 0.92473 0.73422 0.83479 0.90125 0.62035 0.79005 0.74388 1.22395 0.97525 1.01031 1.09946 0.91377 1.80248 1.78803 1.79577 0.22693 0.22869 0.22787 0.92474 0.73393 0.83508 0.90123 0.61993 0.79046 0.74389 1.22394 0.97525 1.01039 1.10178 0.90136 1.78010 1.80354 1.80262 0.22947 0.22680 0.22691 0.63158 0.93897 0.92659 0.47770 0.91250 0.90543 0.74389 1.22394 0.97525 1.01053 1.10126 0.90315 1.80206 1.78796 1.79617 0.22697 0.22861 0.22776 0.91884 0.73392 0.84079 0.89667 0.61755 0.80351 0.74389 1.22394 0.97525 1.01053 1.10126 0.90315 1.80205 1.78801 1.79613 0.22697 0.22861 0.22776 0.91872 0.73452 0.84031 0.89651 0.61842 0.80286 0.74389 1.22394 0.97512 1.01083 1.09898 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0.83014 0.90183 0.73640 1.16390 0.92096 0.83119 0.25766 -0.13746 0.26019 1.17470 0.81368 0.69606 1.02113 0.88528 0.74817 0.79672 0.16051 0.19617 0.09327 1.17442 0.81405 0.77999 0.29307 0.89915 0.87034 0.76802 -0.21842 0.18627 0.17118 1.17488 0.81367 0.71384 0.92682 0.79450 0.76168 0.81659 0.20324 0.20527 0.15880 1.17443 0.81409 0.78263 0.27938 0.87497 0.89520 0.76590 0.10691 -0.12789 0.19824 1.17443 0.81409 0.78263 0.27937 0.87498 0.89522 0.76589 0.10695 -0.12798 0.19828 1.17476 0.81367 0.69052 1.18440 0.79263 0.84923 0.76506 0.18042 0.17525 0.17586 1.17476 0.81367 0.69052 1.18440 0.79265 0.84921 0.76506 0.18042 0.17526 0.17585 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl N N N C C C C C C C 0.158210 0.158239 0.181183 0.161174 0.161106 0.131892 0.165879 0.134447 0.134200 0.165878 0.132130 0.132327 0.132336 0.075362 -0.585707 0.261923 -0.569288 0.236147 0.236149 -0.801795 -0.801792 0.00000 -3.77252337e-02 2.98264289e-05 7.72859159e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0959 0.0001 0.0196 0.0979 -197.7404 -200.5137 -192.4217 -0.0021 -0.3581 0.0062 -0.8485 -3.6217 4.4702 -0.0021 -0.3581 0.0062 -43.5774 -0.0024 23.6793 -4.5204 -0.0110 9.4619 -17.3765 -0.0024 6.9341 -0.0009 -7727.7703 -5836.9846 -1721.3405 -0.2813 34.6219 -0.1525 -0.3132 -18.6865 -0.5257 -2311.8348 -1628.4635 -1180.9689 -0.1114 -11.3159 0.0206 0 -5490.0837589 8.561E-9 9.252E-5 -0.6308287,-2.6926779,3.3235066,-0.0015489,-0.2662319,0.0046033 C01 [X(C7Cl11N3)] -0.0377252 0.0000298 0.0077286 @ 0.000130892 0.000016385 -0.000010637 0.000117262 -0.000022452 -0.000019860 -0.000183718 0.000005608 0.000098165 0.000020137 0.000080618 0.000036900 0.000025670 -0.000089887 0.000039891 0.000015983 0.000036187 -0.000032548 0.000172082 0.000034789 0.000017488 0.000006822 0.000029212 0.000075907 0.000004430 -0.000023235 0.000067855 0.000169970 -0.000034423 0.000021931 0.000019713 -0.000041267 -0.000037812 0.000046351 0.000129018 -0.000006691 0.000049257 -0.000128432 -0.000014602 -0.000000996 0.000000217 -0.000040414 -0.000019140 0.000001348 -0.000083931 0.000074310 -0.000001675 -0.000134370 0.000005401 0.000007561 -0.000017526 -0.000119761 -0.000206024 0.000114482 -0.000117168 0.000206951 0.000111090 -0.000209446 -0.000160338 -0.000095655 -0.000208051 0.000159838 -0.000089665 516.078 AuxInfo=1/0/N:16,18,19,15,21,20,17,1,2,9,10,11,6,7,8,3,4,5,12,13,14/E:(2,3)(5,6)(8,9)(10,11,12,13,14,15)(16,17,18)(19,20)/CRV:1.3,2.3,3.3,19.2,20.2,21.2/rA:21ClClClClClClClClClClClN2N2N2CC3CC3C3CC/rB:;;;;;;;;;;;;;s1s2;s12s13s15;s3s4s5s15;s12s14;s13s14;s6s7s8s19;s9s10s11s18;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000035190 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7Cl11N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 516.078 0 1 AuxInfo=1/0/N:16,18,19,15,21,20,17,1,2,9,10,11,6,7,8,3,4,5,12,13,14/E:(2,3)(5,6)(8,9)(10,11,12,13,14,15)(16,17,18)(19,20)/CRV:1.3,2.3,3.3,19.2,20.2,21.2/rA:21ClClClClClClClClClClClN2N2N2CC3CC3C3CC/rB:;;;;;;;;;;;;;s1s2;s12s13s15;s3s4s5s15;s12s14;s13s14;s6s7s8s19;s9s10s11s18;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31729.inp" -scrdir="/scratch/" chk=000035190-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000035190 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 35 35 35 35 35 35 35 35 35 14 14 14 12 12 12 12 12 12 12 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 3 3 3 3 3 3 3 3 3 3 3 2 2 2 0 0 0 0 0 0 0 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| 0.000209 0.000092 0.098673 0.037773 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.070293e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3712.2751654001 298 636 298 125 125 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 0 516.078 AuxInfo=1/0/N:16,18,19,15,21,20,17,1,2,9,10,11,6,7,8,3,4,5,12,13,14/E:(2,3)(5,6)(8,9)(10,11,12,13,14,15)(16,17,18)(19,20)/CRV:1.3,2.3,3.3,19.2,20.2,21.2/rA:21ClClClClClClClClClClClN2N2N2CC3CC3C3CC/rB:;;;;;;;;;;;;;s1s2;s12s13s15;s3s4s5s15;s12s14;s13s14;s6s7s8s19;s9s10s11s18;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.002892 0.000000 3.328833 3.327840 0.000000 3.343567 4.496698 3.015935 0.000000 4.496709 3.344535 3.015956 3.009652 0.000000 5.345871 7.011134 7.075647 4.305989 6.257002 0.000000 6.814911 7.763598 8.960553 6.604151 7.579878 3.017831 0.000000 4.814326 6.624146 7.677663 5.755120 7.338808 3.038203 3.017566 0.000000 6.624502 4.817996 7.681180 7.342759 5.760829 7.512640 6.386839 6.888783 0.000000 7.764179 6.815772 8.959090 7.579717 6.600865 6.375452 4.605258 6.392958 3.017754 0.000000 7.009365 5.340840 7.072609 6.260578 4.304230 6.857442 6.381813 7.516669 3.038197 3.017649 0.000000 3.989177 2.947402 4.987024 4.221655 3.251445 5.119718 5.257147 5.136653 3.131863 4.068703 3.115815 0.000000 2.947441 3.989262 4.987388 3.251914 4.220208 3.117636 4.068731 3.129926 5.135759 5.257068 5.120726 2.406539 0.000000 5.182982 5.183047 6.871968 5.139409 5.137988 3.796765 2.938080 3.790651 3.787935 2.938051 3.799457 2.414135 2.414132 0.000000 1.860145 1.860135 2.829893 2.813855 2.813831 5.297283 6.515781 5.315826 5.318147 6.515751 5.295198 2.488269 2.488242 4.270826 0.000000 2.777539 2.777564 4.240192 3.223913 3.223067 4.348913 5.100117 4.361815 4.362746 5.100073 4.348122 1.359769 1.359759 2.726145 1.544681 0.000000 2.804792 2.804774 1.845618 1.859712 1.859718 5.533039 7.229467 6.298461 6.302370 7.228281 5.532148 3.362912 3.362716 5.092952 1.575510 2.598674 0.000000 5.002108 4.259388 6.259290 5.035621 4.295417 4.826471 4.293257 4.837118 2.757479 2.807431 2.756550 1.360818 2.713828 1.360082 3.718383 2.298609 4.538748 0.000000 4.259348 5.002175 6.259615 4.296437 5.034071 2.756136 2.807447 2.757860 4.834688 4.293175 4.828962 2.713834 1.360825 1.360072 3.718374 2.298611 4.538676 2.290859 0.000000 5.060875 6.370789 7.303921 4.999148 6.323319 1.863439 1.836777 1.861678 6.147864 5.131983 6.139014 4.246697 2.456476 2.493344 4.943282 3.692624 5.662429 3.711368 1.533275 0.000000 6.370631 5.060813 7.303490 6.325359 4.998805 6.135567 5.132062 6.151219 1.861897 1.836777 1.863227 2.456492 4.246694 2.493327 4.943328 3.692640 5.662771 1.533274 3.711355 4.986458 0.000000 C7Cl11N3 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 0 516.078 AuxInfo=1/0/N:16,18,19,15,21,20,17,1,2,9,10,11,6,7,8,3,4,5,12,13,14/E:(2,3)(5,6)(8,9)(10,11,12,13,14,15)(16,17,18)(19,20)/CRV:1.3,2.3,3.3,19.2,20.2,21.2/rA:21ClClClClClClClClClClClN2N2N2CC3CC3C3CC/rB:;;;;;;;;;;;;;s1s2;s12s13s15;s3s4s5s15;s12s14;s13s14;s6s7s8s19;s9s10s11s18;/rC:;;;;;;;;;;;;;;;;;;;;; 0.1535153 0.1195980 0.0834839 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= 14535 NPrTT= 65410 LenC2= 10530 LenP2D= 29014. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 1.56D-03 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 274 274 274 274 274 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -5489.80155186187 -5489.69602858273 0.105523279133 -5489.97100856956 -0.274979986825 -5490.05983779514 -0.088829225577 -5490.07746076826 -0.017622973124 -5490.08327890451 -0.005818136246 -5490.08359440206 -0.000315497555 -5490.08363779716 -0.000043395097 -5490.08364558765 -0.000007790488 -5490.08375838009 -0.000112792444 -5490.08376019982 -0.000001819728 -5490.08375938030 0.000000819520 -5490.08376043364 -0.000001053344 -5490.08376044621 -0.000000012569 -5490.08376044864 -0.000000002434 -5490.08376044878 -0.000000000135 -5490.08376044884 -0.000000000058 -5490.08376045 17 5.474162892763e+03 -2.044890025660e+04 5.772378437988e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289048 IEndB= 289048 NGot= 939524096 MDV= 939340791 LenX= 939340791 LenY= 939251546 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. Fock matrices will be formed incrementally for 20 cycles. 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= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 630000000 NMat= 66 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 66 NMatS0= 66 NMatT0= 0 NMatD0= 66 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 3.28D-14 1.52D-09 XBig12= 4.44D+02 7.41D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 3.28D-14 1.52D-09 XBig12= 2.27D+02 3.28D+00. 63 vectors produced by pass 2 Test12= 3.28D-14 1.52D-09 XBig12= 2.81D+00 2.22D-01. 63 vectors produced by pass 3 Test12= 3.28D-14 1.52D-09 XBig12= 8.51D-03 1.11D-02. 63 vectors produced by pass 4 Test12= 3.28D-14 1.52D-09 XBig12= 1.27D-05 7.20D-04. 50 vectors produced by pass 5 Test12= 3.28D-14 1.52D-09 XBig12= 1.07D-08 1.45D-05. 4 vectors produced by pass 6 Test12= 3.28D-14 1.52D-09 XBig12= 2.21D-12 2.59D-07. 3 vectors produced by pass 7 Test12= 3.28D-14 1.52D-09 XBig12= 2.56D-15 8.88D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 372 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.861 0.000 222.082 12.351 -0.003 165.171 410.911 -0.002 446.796 39.415 0.007 335.987 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2274.200S Mon May 8 11:37:33 2017 -100.74929 -100.74928 -100.74808 -100.74585 -100.74585 -100.74581 -100.74581 -100.74575 -100.74575 -100.74302 -100.74302 -14.08913 -14.08791 -14.08790 -10.11750 -10.11023 -10.11023 -10.09364 -10.06895 -10.06894 -10.06857 -9.22793 -9.22789 -9.22672 -9.22446 -9.22445 -9.22432 -9.22431 -9.22423 -9.22423 -9.22155 -9.22155 -7.05491 -7.05490 -7.05386 -7.05156 -7.05156 -7.05125 -7.05125 -7.05118 -7.05118 -7.04879 -7.04879 -7.03950 -7.03949 -7.03916 -7.03915 -7.03806 -7.03803 -7.03603 -7.03603 -7.03602 -7.03601 -7.03595 -7.03595 -7.03559 -7.03559 -7.03550 -7.03550 -7.03549 -7.03548 -7.03312 -7.03312 -7.03255 -7.03255 -1.03139 -0.92657 -0.92470 -0.89845 -0.87790 -0.87259 -0.84334 -0.79561 -0.79129 -0.78733 -0.78716 -0.78624 -0.78618 -0.77731 -0.72313 -0.71801 -0.67679 -0.63168 -0.58638 -0.58276 -0.56264 -0.51146 -0.50039 -0.48267 -0.47591 -0.47492 -0.46578 -0.46049 -0.44526 -0.43831 -0.43437 -0.43013 -0.41331 -0.37907 -0.36931 -0.36545 -0.33545 -0.33224 -0.32636 -0.32554 -0.32502 -0.32066 -0.31999 -0.31744 -0.31461 -0.31336 -0.31176 -0.31161 -0.30534 -0.30510 -0.30002 -0.29670 -0.29566 -0.29051 -0.28901 -0.28564 -0.28537 -0.28164 -0.26927 -0.26851 -0.16948 -0.16422 -0.11425 -0.11220 -0.11017 -0.10732 -0.10284 -0.07020 -0.06956 -0.06284 -0.05057 -0.03457 -0.02999 0.01162 0.07307 0.08604 0.10828 0.11096 0.12217 0.15392 0.16017 0.19253 0.24265 0.24367 0.26160 0.26568 0.26996 0.28608 0.28862 0.29391 0.29988 0.30702 0.30824 0.33047 0.33828 0.34926 0.35696 0.36666 0.37761 0.39891 0.40016 0.41374 0.42670 0.44129 0.45316 0.47514 0.47743 0.49136 0.49200 0.52324 0.53034 0.54086 0.54439 0.55076 0.57178 0.57331 0.57716 0.58338 0.58661 0.59010 0.60258 0.60642 0.62202 0.62334 0.64619 0.65374 0.65519 0.66553 0.66774 0.67596 0.67607 0.68921 0.69739 0.69934 0.70314 0.71404 0.72199 0.72334 0.72759 0.74569 0.75206 0.75440 0.77831 0.77892 0.79130 0.79708 0.81425 0.82835 0.84095 0.86255 0.87803 0.88806 0.92406 0.92604 0.93962 0.97239 0.98458 0.99840 1.02598 1.04736 1.05692 1.07938 1.10659 1.15081 1.17031 1.29139 1.41454 1.46891 5.80116 5.81564 5.81575 5.82454 5.82840 5.83019 5.83149 5.83304 5.83759 5.84952 5.85031 5.85386 5.85696 5.85764 5.86310 5.86620 5.86883 5.87144 5.87384 5.87636 5.87787 5.87899 5.88017 5.88186 5.88668 5.88736 5.89043 5.89476 5.89738 5.89993 5.92192 5.92449 5.93080 8.49722 8.57709 8.62859 8.64770 8.67057 8.67584 8.68478 8.71862 8.73089 8.77105 8.79723 22.31698 22.36168 22.37438 22.46224 22.47934 22.50139 22.52230 31.39835 31.47961 31.50301 217.36562 217.45520 217.50766 217.53110 217.55142 217.55277 217.56487 217.60607 217.61853 217.66462 217.69122 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 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl N N N C C C C C C C 0.158206 0.158234 0.181175 0.161176 0.161109 0.131891 0.165877 0.134447 0.134200 0.165876 0.132129 0.132329 0.132338 0.075359 -0.585689 0.261925 -0.569292 0.236145 0.236148 -0.801792 -0.801788 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl N N N C C C C C C C 0.158206 0.158234 0.181175 0.161176 0.161109 0.131891 0.165877 0.134447 0.134200 0.165876 0.132129 0.132329 0.132338 0.075359 -0.585689 0.261925 -0.569292 0.236145 0.236148 -0.801792 -0.801788 0.00000 -3.76777031e-02 3.55365432e-05 7.95512589e-03 2.26861367e+02 -3.22744491e-04 2.22081520e+02 1.23514213e+01 -2.97455153e-03 1.65171369e+02 -9.2949 -6.2291 -3.3814 -0.0024 -0.0015 -0.0014 6.5151 7.4116 9.1278 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 2.6879 5.2568 8.9434 40.1564 44.9039 72.7006 77.8346 84.3863 93.7425 149.8570 153.3211 159.9442 160.2109 171.5732 179.8447 204.5605 207.7645 221.3786 231.6815 234.9755 252.0288 253.0930 276.9146 282.8497 296.4375 299.4372 332.3702 338.4766 351.6911 375.0162 394.3964 399.6310 477.1936 569.0051 615.5374 648.8951 651.3377 675.9608 707.6302 711.5483 749.9962 764.1308 773.3665 781.1657 808.6118 835.5664 872.9652 912.0882 952.9380 993.6776 1018.1443 1172.6138 1272.6920 1277.0579 1345.0097 1447.5289 1451.7298 34.1631 33.8779 33.0569 27.4480 33.3698 28.8397 27.5105 23.1672 24.6822 34.3250 29.4561 31.3746 28.6333 29.7377 33.8302 23.3219 32.2738 21.4401 22.3718 28.2814 26.4473 26.6169 30.8954 23.7615 27.0808 23.6123 25.5512 24.9723 24.1347 33.0541 23.3034 23.9823 15.1497 13.8065 13.5401 13.2457 13.3164 13.3711 13.1913 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