Gaussian 09 GINC-KIMIK2080 CBGUSER 000267901 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 156.1044 0 1 AuxInfo=1/0/N:11,9,12,7,8,10,3,4,1,2,6,5/CRV:3.3,4.3,5.3,6.3,9.2,10.2,11.2,12.2/rA:22N2N2NNN2N2C3C3CC3CC3HHHHHHHHHH/rB:;;;;s5;s2;s1s3s7;s1;s4s5s7;s9;s2s6;s9;s9;s11;s11;s11;s3;s3;s4;s4;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4840.inp" -scrdir="/scratch/" chk=000267901.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000267901 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 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 2 3 3 3 4 4 4 5 5 6 7 7 9 9 9 11 11 11 12 8 9 7 12 8 18 19 10 20 21 6 10 12 8 10 11 13 14 15 16 17 22 1.3033 1.4742 1.3557 1.3563 1.4202 1.0107 1.0167 1.3637 1.0102 1.0202 1.2779 1.4169 1.3834 1.4977 1.4404 1.5295 1.114 1.1153 1.0949 1.0966 1.098 1.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 7 8 8 18 10 10 20 6 5 2 2 8 1 1 3 1 1 1 11 11 13 4 4 5 9 9 9 15 15 16 2 2 6 1 2 3 3 3 4 4 4 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 9 12 18 19 19 20 21 21 10 12 8 10 10 3 7 7 11 13 14 13 14 14 5 7 7 15 16 17 16 17 17 6 22 22 122.8712 118.0292 116.5558 116.8578 111.6873 119.5194 119.8469 117.8271 120.7993 120.5957 116.6314 119.7179 123.6397 126.3234 117.4213 116.0846 108.0964 111.5418 110.816 109.649 109.9005 106.8356 116.4142 125.743 117.7899 111.0745 111.4489 111.2707 107.968 108.0048 106.886 123.0659 118.8742 118.0595 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 8 8 8 12 12 7 7 18 18 19 19 20 20 21 21 10 6 6 5 5 2 2 10 10 2 2 8 8 1 1 1 13 13 13 14 14 14 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 9 9 9 7 7 12 12 8 8 8 8 10 10 10 10 6 10 10 12 12 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 3 7 11 13 14 8 10 6 22 1 7 1 7 5 7 5 7 12 4 7 2 22 1 3 1 3 4 5 4 5 15 16 17 15 16 17 15 16 17 -5.2089 179.7481 -177.7551 -57.1367 61.7578 179.3063 0.4679 -0.151 -179.9196 33.1618 -151.7371 168.9015 -15.9973 7.7656 -174.9491 168.3908 -14.3239 0.2704 177.5598 0.0504 -0.2345 179.5359 -154.6304 29.8152 24.1579 -151.3965 -177.6813 -0.4296 3.5659 -179.1824 177.8734 -61.6891 57.5097 56.0807 176.5182 -64.283 -61.0689 59.3685 178.5674 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 105 132 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= 4278 NPrTT= 22018 LenC2= 4017 LenP2D= 13999. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.81D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00321 0.00375 0.00903 0.01178 0.01529 0.01693 0.01827 0.01940 0.02055 0.02166 0.02212 0.02570 0.03096 0.03542 0.04823 0.05551 0.05651 0.05947 0.08229 0.11166 0.12935 0.14115 0.15863 0.15975 0.16013 0.16018 0.16065 0.16072 0.16270 0.22069 0.22846 0.24289 0.24792 0.25020 0.25137 0.25771 0.25910 0.29596 0.32031 0.32149 0.33406 0.33897 0.34065 0.34179 0.34392 0.35308 0.36249 0.39547 0.40330 0.44005 0.45435 0.46039 0.46493 0.46685 0.50482 0.51413 0.52988 0.56985 0.66777 0.77791 RFO step: Lambda=-1.50724097D-07. 1 2 3 0.00276243 0.00000447 0.00000000 0.00000299 0.00000017 0.00000017 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 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 2.51148 2.79542 2.56951 2.57668 2.61049 1.91827 1.93379 2.56394 1.92730 1.98039 2.57977 2.64289 2.59714 2.81239 2.73406 2.90354 2.10756 2.10722 2.08841 2.08669 2.08659 2.06281 2.06764 2.04411 2.13420 2.03492 2.11406 2.07293 2.00092 2.20934 2.07241 2.07199 2.04750 2.08884 2.14684 2.21753 2.07449 1.99116 1.92640 1.92828 1.92809 1.91059 1.91042 1.85883 2.05769 2.12740 2.09810 1.93809 1.92698 1.92695 1.89204 1.89221 1.88622 2.19091 2.06920 2.02307 -0.00084 3.14065 -3.13189 -1.01628 1.03603 3.14148 -0.00049 0.00071 -3.14156 -0.00233 3.13936 3.14054 -0.00095 0.00023 -3.14135 3.14123 -0.00035 -0.00004 -3.14137 0.00021 -0.00044 -3.14137 -3.14148 0.00003 0.00051 -3.14117 -3.14154 0.00006 -0.00035 3.14125 3.14128 -1.04275 1.04194 1.01519 3.11435 -1.08415 -1.01616 1.08300 -3.11551 -0.00005 -0.00002 -0.00007 -0.00008 -0.00009 -0.00007 -0.00008 0.00000 -0.00003 -0.00001 -0.00002 -0.00001 0.00001 -0.00007 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00002 -0.00002 0.00003 -0.00001 0.00001 -0.00005 0.00003 0.00001 -0.00003 -0.00008 0.00001 0.00007 0.00001 -0.00001 0.00000 -0.00005 0.00004 -0.00001 -0.00001 0.00004 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00003 0.00000 0.00004 -0.00003 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00008 -0.00004 0.00006 0.00004 0.00002 0.00000 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00003 0.00001 0.00004 -0.00008 0.00004 -0.00001 -0.00008 0.00009 0.00000 0.00002 -0.00004 0.00000 0.00004 -0.00003 0.00005 -0.00003 0.00001 0.00006 -0.00004 0.00000 -0.00002 -0.00001 -0.00003 0.00004 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00003 -0.00002 -0.00013 -0.00002 0.00091 0.00096 0.00096 -0.00007 -0.00010 0.00006 0.00000 -0.00016 -0.00028 -0.00014 -0.00025 0.00013 0.00009 0.00006 0.00001 0.00002 -0.00011 -0.00006 -0.00002 0.00004 -0.00018 -0.00007 -0.00015 -0.00004 0.00015 0.00010 0.00012 0.00007 0.00006 0.00004 0.00005 -0.00002 -0.00004 -0.00004 0.00000 -0.00002 -0.00001 -0.00004 -0.00009 -0.00006 -0.00020 -0.00019 -0.00017 -0.00013 -0.00002 -0.00007 0.00010 -0.00014 0.00010 0.00011 -0.00024 -0.00016 0.00000 -0.00001 -0.00007 -0.00005 -0.00005 -0.00007 0.00002 0.00009 0.00000 -0.00007 0.00004 0.00003 0.00005 -0.00037 0.00031 0.00005 -0.00004 -0.00014 0.00008 0.00006 0.00014 -0.00021 0.00008 -0.00027 0.00044 -0.00040 -0.00001 0.00013 0.00013 0.00004 0.00005 -0.00009 -0.00004 0.00001 -0.00003 0.00001 0.00007 -0.00001 0.00001 0.00009 -0.00009 0.00050 -0.00080 0.00352 0.00361 0.00380 -0.00024 0.00071 -0.00102 0.00022 -0.00117 0.00007 -0.00017 0.00107 -0.00034 -0.00022 -0.00022 -0.00010 -0.00017 0.00004 -0.00008 0.00076 -0.00046 0.00078 -0.00035 -0.00020 -0.00133 -0.00032 -0.00020 0.00068 0.00080 0.00052 0.00050 0.00048 0.00016 0.00014 0.00012 -0.00007 -0.00009 -0.00011 -0.00001 -0.00009 -0.00002 -0.00022 -0.00020 -0.00018 -0.00011 -0.00004 -0.00007 0.00018 -0.00018 0.00016 0.00015 -0.00022 -0.00015 0.00003 0.00001 -0.00007 -0.00005 -0.00005 -0.00008 0.00002 0.00012 0.00001 -0.00003 -0.00004 0.00007 0.00004 -0.00044 0.00040 0.00004 -0.00002 -0.00019 0.00008 0.00011 0.00011 -0.00016 0.00005 -0.00026 0.00050 -0.00044 -0.00001 0.00011 0.00012 0.00001 0.00009 -0.00010 -0.00005 -0.00002 -0.00002 0.00001 0.00008 0.00000 -0.00001 0.00012 -0.00012 0.00036 -0.00081 0.00443 0.00458 0.00476 -0.00031 0.00061 -0.00096 0.00022 -0.00133 -0.00021 -0.00031 0.00082 -0.00021 -0.00013 -0.00016 -0.00009 -0.00014 -0.00007 -0.00015 0.00073 -0.00042 0.00060 -0.00043 -0.00035 -0.00137 -0.00017 -0.00009 0.00080 0.00087 0.00058 0.00054 0.00053 0.00013 0.00010 0.00008 -0.00007 -0.00010 -0.00012 2.51148 2.79533 2.56949 2.57646 2.61029 1.91809 1.93368 2.56389 1.92724 1.98057 2.57959 2.64305 2.59729 2.81217 2.73390 2.90356 2.10756 2.10715 2.08836 2.08665 2.08651 2.06283 2.06776 2.04412 2.13417 2.03488 2.11413 2.07297 2.00047 2.20974 2.07245 2.07197 2.04732 2.08892 2.14694 2.21764 2.07433 1.99121 1.92614 1.92878 1.92765 1.91058 1.91053 1.85895 2.05769 2.12749 2.09800 1.93803 1.92697 1.92693 1.89205 1.89229 1.88622 2.19090 2.06933 2.02296 -0.00048 3.13983 -3.12745 -1.01171 1.04079 3.14117 0.00011 -0.00025 -3.14134 -0.00366 3.13916 3.14024 -0.00013 0.00002 -3.14148 3.14107 -0.00044 -0.00018 -3.14144 0.00007 0.00029 3.14139 -3.14087 -0.00040 0.00017 3.14064 3.14147 -0.00003 0.00044 -3.14106 -3.14132 -1.04220 1.04246 1.01532 3.11444 -1.08407 -1.01623 1.08289 -3.11562 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000028 0.009124 0.002763 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.766475e-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 2 2 3 3 3 4 4 4 5 5 6 7 7 9 9 9 11 11 11 12 8 9 7 12 8 18 19 10 20 21 6 10 12 8 10 11 13 14 15 16 17 22 1.329 1.4793 1.3597 1.3635 1.3814 1.0151 1.0233 1.3568 1.0199 1.048 1.3652 1.3986 1.3743 1.4883 1.4468 1.5365 1.1153 1.1151 1.1051 1.1042 1.1042 1.0916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 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 8 7 8 8 18 10 10 20 6 5 2 2 8 1 1 3 1 1 1 11 11 13 4 4 5 9 9 9 15 15 16 2 2 6 1 2 3 3 3 4 4 4 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 9 12 18 19 19 20 21 21 10 12 8 10 10 3 7 7 11 13 14 13 14 14 5 7 7 15 16 17 16 17 17 6 22 22 118.4672 117.1192 122.2807 116.5924 121.1268 118.7702 114.6443 126.5856 118.7404 118.7164 117.3134 119.6819 123.0047 127.0553 118.8598 114.0849 110.3744 110.4824 110.4712 109.4685 109.4593 106.5031 117.8969 121.8909 120.2122 111.0442 110.408 110.4061 108.406 108.4157 108.0723 125.5298 118.5566 115.9135 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 8 8 8 12 12 7 7 18 18 19 19 20 20 21 21 10 6 6 5 5 2 2 10 10 2 2 8 8 1 1 1 13 13 13 14 14 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 8 8 9 9 9 7 7 12 12 8 8 8 8 10 10 10 10 6 10 10 12 12 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 3 7 11 13 14 8 10 6 22 1 7 1 7 5 7 5 7 12 4 7 2 22 1 3 1 3 4 5 4 5 15 16 17 15 16 17 15 16 -0.0483 179.9458 -179.4439 -58.2288 59.3601 179.9937 -0.0283 0.0408 -179.998 -0.1335 179.8721 179.94 -0.0544 0.0132 -179.9862 179.9795 -0.02 -0.0024 -179.9873 0.0122 -0.0253 180.0125 -179.9933 0.0015 0.0295 180.0243 180.0031 0.0036 -0.0202 -180.0196 -180.0177 -59.7449 59.6986 58.1662 178.439 -62.1175 -58.2216 62.0512 -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 0 156.1044 AuxInfo=1/0/N:11,9,12,7,8,10,3,4,1,2,6,5/CRV:3.3,4.3,5.3,6.3,9.2,10.2,11.2,12.2/rA:22N2N2NNN2N2C3C3CC3CC3HHHHHHHHHH/rB:;;;;s5;s2;s1s3s7;s1;s4s5s7;s9;s2s6;s9;s9;s11;s11;s11;s3;s3;s4;s4;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.558207 0.000000 2.430669 2.804514 0.000000 2.854966 3.698440 4.378739 0.000000 4.329251 2.774117 4.885544 2.363571 0.000000 5.000276 2.408518 5.014980 3.542131 1.277934 0.000000 2.395701 1.355747 2.475961 2.495833 2.446491 2.748471 0.000000 1.303279 2.429280 1.420176 3.070710 3.852288 4.245381 1.497677 0.000000 1.474192 4.837358 2.948113 4.138903 5.797287 6.460615 3.793932 2.440767 0.000000 2.937754 2.418431 3.778542 1.363707 1.416907 2.344148 1.440368 2.589932 4.396112 0.000000 2.431772 5.967534 4.435126 4.405518 6.390239 7.239204 4.794735 3.681058 1.529540 5.024551 0.000000 4.687465 1.356325 4.139171 4.067473 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0.33274 0.02044 0.05938 0.14096 -0.03021 0.24357 0.48623 0.20322 -0.09060 -0.45122 0.83154 -0.13386 0.04518 1.05014 0.67633 -0.15678 -1.12308 -0.07170 0.16758 2.16359 0.04131 -0.60922 1.11188 0.13569 -0.86109 0.35931 0.36961 0.34421 0.43165 0.12642 0.01728 0.50558 -0.31867 0.26214 0.87464 -0.43428 0.34099 1.08951 -0.88060 0.83177 0.41392 -0.15343 -0.56977 -1.37301 -0.03322 0.83532 -0.30939 -0.93043 0.51398 -1.16676 1.06041 -0.72939 0.15458 -0.21126 0.49146 -0.27553 0.46955 0.38772 0.58176 0.21505 -0.06810 0.23400 -2.33772 -1.23691 0.78274 -2.41339 1.01327 -0.36312 -0.00711 -0.88863 -0.19043 1.53534 -0.13498 -0.02925 0.00356 -0.05168 0.00417 0.01295 -0.09927 -0.00449 0.01472 -0.03073 0.00647 0.11268 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.15966 0.83044 0.86950 0.74769 0.91844 1.10917 0.91783 -0.04541 0.31093 0.31589 1.15974 0.83031 0.88675 0.75298 0.96354 1.13354 0.83348 -0.06865 0.30272 0.26986 1.15922 0.83116 0.83254 0.76652 1.00090 0.94622 1.16598 0.18762 0.17992 0.53459 1.15908 0.83128 0.82657 0.73879 1.01871 0.98395 1.14984 0.20082 0.19713 0.48045 1.15993 0.83005 0.90859 0.76823 0.90286 1.11066 0.86098 0.04049 0.25466 0.26004 1.15992 0.83010 0.91107 0.76732 1.14608 0.91797 0.81519 0.24966 -0.01648 0.23501 1.17430 0.81403 0.76471 0.37089 0.89424 0.87851 0.82209 -0.04867 0.07651 0.20665 1.17447 0.81406 0.78086 0.30117 0.92000 0.83528 0.78079 0.00893 0.06890 0.18550 1.17432 0.81432 0.73410 0.63062 0.79594 0.90516 0.93664 0.05180 0.14811 0.20462 1.17442 0.81407 0.77866 0.29156 0.86917 0.89066 0.77920 0.01015 0.10214 0.16561 1.17424 0.81430 0.72890 0.66754 0.91078 0.87707 0.92961 0.20008 0.14972 0.23137 1.17440 0.81429 0.78314 0.46648 0.88520 0.88053 0.81198 0.19785 0.15398 0.21441 0.51254 0.28797 0.50879 0.26756 0.51458 0.27676 0.51344 0.27005 0.51150 0.25765 0.50325 0.19104 0.48978 0.17760 0.49279 0.18667 0.47293 0.15851 0.51053 0.23363 4.8076 1.7222 0.1239 5.1082 -76.0765 -61.0600 -73.2851 -3.6764 -0.3645 -3.3383 -5.9360 9.0805 -3.1446 -3.6764 -0.3645 -3.3383 41.1177 0.7660 10.4870 7.4392 38.1455 2.2456 -11.9311 -3.8048 7.2853 -2.2464 -2433.3725 -577.1127 -141.9090 -76.7223 -30.6293 20.4172 1.5652 -33.5723 31.1875 -504.2099 -411.4382 -150.7221 -9.8723 -15.0539 -4.1330 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.1044 AuxInfo=1/0/N:11,9,12,7,8,10,3,4,1,2,6,5/CRV:3.3,4.3,5.3,6.3,9.2,10.2,11.2,12.2/rA:22N2N2NNN2N2C3C3CC3CC3HHHHHHHHHH/rB:;;;;s5;s2;s1s3s7;s1;s4s5s7;s9;s2s6;s9;s9;s11;s11;s11;s3;s3;s4;s4;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.634475 0.000000 2.426357 2.676440 0.000000 2.668145 3.673187 4.340568 0.000000 4.314752 2.824010 4.872621 2.360604 0.000000 5.067684 2.434346 4.975951 3.602250 1.365154 0.000000 2.427046 1.359728 2.408564 2.451159 2.466902 2.783529 0.000000 1.329020 2.433283 1.381414 2.975806 3.847612 4.271358 1.488254 0.000000 1.479272 4.847285 2.873372 4.032668 5.793954 6.509726 3.788924 2.414277 0.000000 2.918230 2.427015 3.766838 1.356777 1.398559 2.378173 1.446801 2.579509 4.397452 0.000000 2.476218 6.103714 4.387733 4.368741 6.501415 7.433222 4.895315 3.716902 1.536486 5.130136 0.000000 4.749312 1.363523 4.039841 4.054610 2.356992 1.374349 2.323432 3.678159 6.072622 2.698061 7.218603 0.000000 2.141650 5.039669 2.834682 4.677721 6.267224 6.869398 4.136615 2.726941 1.115271 4.903334 2.178730 6.311547 0.000000 2.141373 5.048267 2.848981 4.673325 6.267813 6.873192 4.141903 2.734230 1.115093 4.903610 2.178478 6.318728 1.787124 0.000000 3.441200 7.005508 5.015988 5.473504 7.583891 8.475444 5.864639 4.577753 2.191258 6.202989 1.105140 8.181913 2.517656 2.517779 0.000000 2.735805 6.269287 4.820156 4.169271 6.373220 7.385312 5.011282 4.000839 2.182512 5.056841 1.104230 7.293618 3.100214 2.532676 1.792008 0.000000 2.735388 6.261881 4.811615 4.173088 6.371733 7.381010 5.006291 3.995433 2.182448 5.055682 1.104178 7.286804 2.533291 3.099919 1.792075 1.787458 0.000000 2.731908 3.685958 1.015104 5.049063 5.829528 5.987160 3.364527 2.106316 2.618582 4.652174 4.144156 5.048222 2.388412 2.404410 4.567581 4.692148 4.684083 0.000000 3.297691 2.196359 1.023317 4.776382 4.806707 4.626433 2.486725 2.054525 3.891817 3.933269 5.396590 3.495700 3.814379 3.829173 6.039275 5.790347 5.780457 1.775266 0.000000 3.616812 4.477882 5.357700 1.019885 2.525277 3.883931 3.365577 3.995505 4.901052 2.052561 5.013184 4.620786 5.568958 5.562839 6.109462 4.700634 4.706675 6.066641 5.762178 0.000000 1.812958 3.923203 3.889788 1.047976 3.283761 4.406599 2.572950 2.519545 3.054463 2.030982 3.321989 4.604012 3.758922 3.753423 4.426378 3.174439 3.179795 4.435620 4.522115 1.847294 0.000000 5.709859 2.115130 4.652252 5.145185 3.321905 2.095628 3.313688 4.546854 6.961123 3.788997 8.185995 1.091594 7.124866 7.133627 9.111352 8.293998 8.285944 5.620123 3.917509 5.685955 5.684571 0.000000 1.9449857 0.5792512 0.4488811 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= 137 137 137 137 137 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 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= 4278 NPrTT= 22018 LenC2= 4014 LenP2D= 14013. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.57D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 137 137 137 137 137 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -562.190409233415 -562.249122800761 -0.058713567345 -562.293170020059 -0.044047219299 -561.812991670593 0.480178349466 -562.324729384010 -0.511737713417 -562.369303489137 -0.044574105127 -562.374775416752 -0.005471927615 -562.375327030831 -0.000551614079 -562.375395489256 -0.000068458425 -562.375412795567 -0.000017306311 -562.375382964497 0.000029831070 -562.375382168362 0.000000796135 -562.375383217395 -0.000001049033 -562.375383203306 0.000000014089 -562.375383222784 -0.000000019478 -562.375383224193 -0.000000001409 -562.375383224231 -0.000000000038 -562.375383224240 -0.000000000009 -562.375383224249 -0.000000000008 -562.375383224 19 5.600621765879e+02 -2.671528050121e+03 8.687049914107e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 402653184 MDV= 353860726 LenX= 353860726 LenY= 353840685 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.89144194e+00 6.77569521e-01 4.87415905e-02 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 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.006365675 -0.013536704 0.000181188 -0.007176598 0.009349809 0.000610995 -0.004354981 -0.013094360 -0.014011920 0.002025415 0.003180258 -0.005160146 0.050922620 -0.054244281 0.023236491 -0.053077130 0.049321766 -0.022817779 0.011469040 -0.002778212 0.002614220 -0.007215504 0.016070312 0.011800833 -0.003357323 0.000542553 0.001629058 -0.001810055 0.003076590 0.000129216 0.003445553 -0.000280593 -0.002062604 0.003781497 0.002088203 -0.000169643 -0.000006162 0.000453431 0.000107841 -0.001154321 0.000872853 -0.001176468 0.007385484 0.001104977 0.000403293 -0.001965776 -0.002010607 0.005026429 -0.002014061 0.000425776 -0.004025901 0.013812834 0.001947386 0.002128035 -0.011576229 -0.001417961 0.001222129 -0.010599329 -0.006386099 0.002198357 0.003849665 0.009859141 -0.003428716 0.001249686 -0.004544236 0.001565092 0.054244281 0.014590611 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -562.395098174986 -562.395116323581 -0.000018148595 -562.395115253372 0.000001070209 -562.395116472122 -0.000001218751 -562.395116492337 -0.000000020214 -562.395116501145 -0.000000008808 -562.395116501460 -0.000000000316 -562.395116501496 -0.000000000036 -562.395116501501 -0.000000000005 -562.395116501502 0.000000000000 -562.395116502 10 5.598405403412e+02 -2.672608554886e+03 8.693857680632e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 402653184 MDV= 353860726 LenX= 353860726 LenY= 353840685 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 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 -14.039853 -14.036511 -14.032295 -14.026337 -14.012136 -13.997571 -9.995097 -9.994836 -9.972527 -9.961546 -9.938557 -9.893060 -0.958278 -0.896109 -0.865551 -0.849990 -0.806971 -0.736942 -0.698747 -0.649406 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5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.15969 0.83043 0.86614 0.77701 0.91016 1.08773 0.93480 -0.00600 0.31078 0.34223 1.15975 0.83031 0.88547 0.76193 0.96226 1.14060 0.82468 -0.06894 0.29330 0.29289 1.15906 0.83136 0.81894 0.73973 1.00557 0.96315 1.18538 0.22174 0.18940 0.54161 1.15912 0.83122 0.82649 0.75734 1.02622 0.96989 1.14471 0.22262 0.17893 0.49876 1.16006 0.82996 0.91340 0.80274 0.89152 1.08132 0.85002 0.04285 0.25332 0.29060 1.16011 0.82996 0.92093 0.79408 1.11882 0.89656 0.79903 0.25736 -0.02066 0.27494 1.17429 0.81400 0.76383 0.39181 0.89748 0.88634 0.81231 -0.04974 0.04823 0.22699 1.17444 0.81408 0.78041 0.25664 0.91978 0.84122 0.78366 -0.02036 0.02761 0.18314 1.17432 0.81430 0.73211 0.63710 0.79982 0.90012 0.93385 0.04708 0.16010 0.19608 1.17442 0.81405 0.78124 0.26702 0.87578 0.89856 0.77611 -0.01883 0.10292 0.19041 1.17425 0.81432 0.72620 0.68233 0.89995 0.87832 0.92887 0.18689 0.15975 0.23257 1.17440 0.81428 0.78462 0.45433 0.88948 0.89612 0.79588 0.20259 0.14136 0.22312 0.51112 0.27857 0.51107 0.27728 0.51008 0.28184 0.50952 0.26619 0.50953 0.26607 0.49324 0.17144 0.47578 0.16511 0.48771 0.19545 0.44824 0.14313 0.51317 0.22974 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 N N N C C C C C C H H H H H H H H H H -0.212958 -0.082242 -0.655926 -0.615310 -0.115780 -0.031133 0.034449 0.239377 -0.394880 0.138325 -0.683447 -0.376190 0.210312 0.211651 0.208078 0.224283 0.224407 0.335317 0.359112 0.316841 0.408632 0.257083 0.00000 2.13599034e+00 9.38443835e-01 -4.08685564e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.4291 2.3853 -0.1039 5.9309 -76.4136 -62.2322 -73.1123 -2.9522 -0.1127 -0.9535 -5.8275 8.3538 -2.5263 -2.9522 -0.1127 -0.9535 53.9970 3.3797 12.2270 8.4428 42.0693 2.1952 -8.9194 -0.6655 3.3026 -0.5397 -2512.0070 -590.1451 -90.9864 -58.1973 -12.9578 41.2230 11.1780 -13.4273 25.4607 -510.3481 -419.9013 -145.0913 3.2875 -6.4288 7.3008 0 -562.3951165 3.788E-9 3.456E-5 -4.3326229,6.2108587,-1.8782358,-2.1949226,-0.0837893,-0.7089059 C01 [X(C6H10N6)] 2.1359903 0.9384438 -0.0408686 @ -0.000006374 0.000016618 0.000008437 -0.000010616 -0.000065846 -0.000038459 -0.000047741 -0.000023072 -0.000031678 -0.000011557 -0.000097524 -0.000017769 0.000007659 0.000037593 -0.000005766 -0.000019698 -0.000034052 -0.000014602 0.000008719 -0.000015072 0.000037873 -0.000007918 0.000095342 0.000046941 0.000025613 0.000049352 -0.000035243 0.000024634 0.000024654 -0.000029030 -0.000017166 -0.000022697 -0.000011845 0.000109070 0.000038670 0.000056061 0.000014163 -0.000006870 0.000010440 -0.000036587 -0.000019583 -0.000001829 -0.000018770 -0.000000628 0.000001026 0.000006133 0.000002054 -0.000019981 -0.000001330 0.000015160 0.000012714 -0.000064329 -0.000035767 0.000003066 0.000072945 -0.000027619 0.000016236 0.000001322 0.000034904 0.000005506 -0.000018994 0.000037813 0.000015989 -0.000009176 -0.000003429 -0.000008085 156.1044 AuxInfo=1/0/N:11,9,12,7,8,10,3,4,1,2,6,5/CRV:3.3,4.3,5.3,6.3,9.2,10.2,11.2,12.2/rA:22N2N2NNN2N2C3C3CC3CC3HHHHHHHHHH/rB:;;;;s5;s2;s1s3s7;s1;s4s5s7;s9;s2s6;s9;s9;s11;s11;s11;s3;s3;s4;s4;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000267901 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C6H10N6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 156.1044 0 1 AuxInfo=1/0/N:11,9,12,7,8,10,3,4,1,2,6,5/CRV:3.3,4.3,5.3,6.3,9.2,10.2,11.2,12.2/rA:22N2N2NNN2N2C3C3CC3CC3HHHHHHHHHH/rB:;;;;s5;s2;s1s3s7;s1;s4s5s7;s9;s2s6;s9;s9;s11;s11;s11;s3;s3;s4;s4;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14874.inp" -scrdir="/scratch/" chk=000267901-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 000267901 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 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000221 0.000052 0.018106 0.006859 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.474018e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 680.9871483420 140 328 140 44 44 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 0 156.1044 AuxInfo=1/0/N:11,9,12,7,8,10,3,4,1,2,6,5/CRV:3.3,4.3,5.3,6.3,9.2,10.2,11.2,12.2/rA:22N2N2NNN2N2C3C3CC3CC3HHHHHHHHHH/rB:;;;;s5;s2;s1s3s7;s1;s4s5s7;s9;s2s6;s9;s9;s11;s11;s11;s3;s3;s4;s4;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.634475 0.000000 2.426357 2.676440 0.000000 2.668145 3.673187 4.340568 0.000000 4.314752 2.824009 4.872621 2.360605 0.000000 5.067683 2.434346 4.975951 3.602250 1.365153 0.000000 2.427045 1.359728 2.408564 2.451159 2.466902 2.783530 0.000000 1.329020 2.433282 1.381414 2.975807 3.847612 4.271359 1.488254 0.000000 1.479272 4.847285 2.873372 4.032669 5.793955 6.509727 3.788924 2.414277 0.000000 2.918230 2.427015 3.766838 1.356777 1.398560 2.378173 1.446801 2.579509 4.397452 0.000000 2.476218 6.103713 4.387733 4.368741 6.501415 7.433221 4.895314 3.716901 1.536486 5.130135 0.000000 4.749312 1.363523 4.039842 4.054610 2.356991 1.374349 2.323432 3.678159 6.072622 2.698062 7.218603 0.000000 2.141650 5.039670 2.834682 4.677721 6.267224 6.869398 4.136615 2.726941 1.115271 4.903334 2.178730 6.311548 0.000000 2.141373 5.048266 2.848981 4.673325 6.267813 6.873192 4.141903 2.734230 1.115092 4.903610 2.178478 6.318727 1.787124 0.000000 3.441200 7.005507 5.015988 5.473503 7.583890 8.475444 5.864638 4.577753 2.191258 6.202988 1.105140 8.181913 2.517656 2.517779 0.000000 2.735806 6.269287 4.820156 4.169271 6.373220 7.385311 5.011282 4.000839 2.182512 5.056841 1.104230 7.293618 3.100214 2.532677 1.792007 0.000000 2.735388 6.261880 4.811615 4.173088 6.371732 7.381010 5.006290 3.995433 2.182449 5.055681 1.104179 7.286803 2.533291 3.099920 1.792074 1.787458 0.000000 2.731908 3.685957 1.015104 5.049064 5.829527 5.987160 3.364527 2.106315 2.618582 4.652173 4.144156 5.048222 2.388412 2.404410 4.567581 4.692148 4.684083 0.000000 3.297691 2.196359 1.023317 4.776383 4.806706 4.626434 2.486725 2.054525 3.891816 3.933269 5.396589 3.495701 3.814379 3.829172 6.039274 5.790346 5.780456 1.775265 0.000000 3.616812 4.477881 5.357700 1.019885 2.525277 3.883930 3.365577 3.995506 4.901052 2.052561 5.013184 4.620786 5.568959 5.562839 6.109462 4.700633 4.706674 6.066641 5.762178 0.000000 1.812958 3.923203 3.889788 1.047976 3.283762 4.406599 2.572950 2.519545 3.054464 2.030982 3.321988 4.604012 3.758922 3.753423 4.426377 3.174439 3.179794 4.435620 4.522115 1.847294 0.000000 5.709859 2.115130 4.652252 5.145185 3.321905 2.095629 3.313688 4.546854 6.961123 3.788998 8.185995 1.091594 7.124866 7.133627 9.111352 8.293998 8.285943 5.620122 3.917509 5.685956 5.684571 0.000000 C6H10N6 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 0 156.1044 AuxInfo=1/0/N:11,9,12,7,8,10,3,4,1,2,6,5/CRV:3.3,4.3,5.3,6.3,9.2,10.2,11.2,12.2/rA:22N2N2NNN2N2C3C3CC3CC3HHHHHHHHHH/rB:;;;;s5;s2;s1s3s7;s1;s4s5s7;s9;s2s6;s9;s9;s11;s11;s11;s3;s3;s4;s4;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.9449858 0.5792512 0.4488812 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= 4278 NPrTT= 22018 LenC2= 4014 LenP2D= 14013. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.57D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 136 137 137 137 137 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -562.220161149062 -562.274583583349 -0.054422434287 -562.306996870601 -0.032413287252 -561.940963305273 0.366033565328 -562.360936038181 -0.419972732908 -562.390597006315 -0.029660968135 -562.394101466845 -0.003504460530 -562.395201181036 -0.001099714191 -562.395231669702 -0.000030488666 -562.395240626090 -0.000008956388 -562.395242003426 -0.000001377336 -562.395122467174 0.000119536252 -562.395122529898 -0.000000062724 -562.395122516235 0.000000013662 -562.395122586420 -0.000000070185 -562.395122597546 -0.000000011126 -562.395122597701 -0.000000000155 -562.395122597766 -0.000000000065 -562.395122597767 -0.000000000001 -562.395122597767 0.000000000000 -562.395122598 20 5.598405253014e+02 -2.672608536122e+03 8.693857398807e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194231. IVT= 79306 IEndB= 79306 NGot= 402653184 MDV= 353860494 LenX= 353860494 LenY= 353840453 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= 9870 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= 402652820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121539. 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= 9870 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= 6.12D-15 1.45D-09 XBig12= 5.08D+02 1.56D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.12D-15 1.45D-09 XBig12= 2.56D+02 3.11D+00. 66 vectors produced by pass 2 Test12= 6.12D-15 1.45D-09 XBig12= 6.38D-01 1.01D-01. 66 vectors produced by pass 3 Test12= 6.12D-15 1.45D-09 XBig12= 8.95D-04 4.36D-03. 46 vectors produced by pass 4 Test12= 6.12D-15 1.45D-09 XBig12= 1.98D-07 5.54D-05. 8 vectors produced by pass 5 Test12= 6.12D-15 1.45D-09 XBig12= 1.17D-11 4.19D-07. 2 vectors produced by pass 6 Test12= 6.12D-15 1.45D-09 XBig12= 1.21D-15 3.93D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 320 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.160 7.297 120.186 0.109 0.052 55.233 341.395 28.383 275.429 0.386 0.242 87.339 (Enter /mnt/data/applications/G09/g09/l716.exe) PT686.500S Fri Mar 2 01:49:27 2018 -14.03986 -14.03651 -14.03230 -14.02633 -14.01214 -13.99758 -9.99510 -9.99484 -9.97253 -9.96155 -9.93856 -9.89306 -0.95828 -0.89611 -0.86555 -0.84999 -0.80697 -0.73694 -0.69875 -0.64941 -0.60824 -0.57729 -0.54870 -0.51209 -0.50346 -0.47735 -0.46845 -0.44145 -0.43440 -0.42559 -0.40879 -0.39667 -0.35447 -0.34330 -0.33575 -0.32462 -0.31743 -0.28957 -0.27158 -0.26646 -0.23093 -0.21715 -0.20635 -0.18435 -0.11210 -0.05794 -0.01152 0.04494 0.08033 0.08105 0.08545 0.10176 0.11029 0.12381 0.13379 0.14008 0.14564 0.16232 0.16915 0.17718 0.18399 0.18645 0.19691 0.21856 0.23234 0.24694 0.24813 0.26989 0.27010 0.27555 0.27684 0.30102 0.30952 0.31807 0.31886 0.33408 0.35208 0.36239 0.37346 0.38073 0.40276 0.40473 0.42418 0.44862 0.45103 0.46763 0.47185 0.48861 0.50612 0.50660 0.52190 0.53320 0.55076 0.56110 0.58509 0.61063 0.66806 0.67013 0.67543 0.69268 0.70868 0.72364 0.77660 0.78960 0.82249 0.86722 0.87132 0.91928 0.92939 0.96997 0.99280 1.01869 1.04795 1.05164 1.05770 1.07305 1.11727 1.13465 1.14503 1.18854 1.20138 1.27129 1.27857 1.35810 1.42229 1.44799 1.49439 1.52166 22.30521 22.45586 22.52838 22.58345 22.62426 22.65857 31.39905 31.45280 31.48761 31.49901 31.54682 31.56558 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 N N N C C C C C C H H H H H H H H H H -0.212898 -0.082175 -0.655991 -0.615322 -0.115774 -0.031105 0.034416 0.239377 -0.394854 0.138343 -0.683469 -0.376265 0.210316 0.211646 0.208081 0.224281 0.224406 0.335318 0.359112 0.316841 0.408626 0.257092 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N N N N N N C C C C C C -0.212898 -0.082175 0.038439 0.110145 -0.115774 -0.031105 0.034416 0.239377 0.027108 0.138343 -0.026702 -0.119173 0.00000 -2.10952118e+00 9.97337373e-01 -2.06122543e-03 1.67160115e+02 7.29654437e+00 1.20185560e+02 1.09197846e-01 5.20298985e-02 5.52331801e+01 -0.0007 -0.0004 -0.0004 1.7856 4.8084 7.8076 48.0263 92.4945 108.0118 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 48.0107 92.4925 108.0106 113.7542 168.3548 241.9232 267.0523 301.8316 320.0976 340.7376 396.9220 403.6024 462.2317 506.2672 548.3589 590.5570 602.2413 628.5416 674.2811 683.3956 746.2207 796.1642 797.0115 862.8232 867.5960 889.5095 900.4872 999.8620 1028.3270 1079.1089 1101.9228 1105.5248 1115.7358 1140.7839 1153.5121 1229.3461 1269.8823 1343.7055 1363.1280 1391.7724 1393.6353 1410.8883 1453.6817 1468.8784 1469.1691 1475.0532 1483.5502 1563.2296 1583.1236 1613.9119 2895.7702 2939.8710 2989.6578 3082.6445 3090.4328 3093.2852 3188.9784 3490.0570 3593.6749 3682.9137 3.0082 3.8873 4.0885 3.7604 2.5455 1.5973 3.6134 2.7079 3.7414 3.8668 3.4816 1.8100 1.8592 4.3292 3.3752 7.4021 1.5623 6.7059 1.0895 6.1231 3.8890 1.2502 4.5459 1.3767 4.3772 3.4540 1.1097 3.3955 2.4879 7.6822 2.1882 1.5012 3.0699 5.4848 2.3187 2.3298 1.1334 1.4582 1.8451 2.5445 1.4657 3.1413 1.1664 4.3033 1.0451 1.5234 1.1274 1.5601 2.8052 3.8254 1.0559 1.1020 1.0355 1.0738 1.0944 1.1008 1.0929 1.0500 1.0854 1.0982 0.0041 0.0196 0.0281 0.0287 0.0425 0.0551 0.1518 0.1453 0.2259 0.2645 0.3232 0.1737 0.2340 0.6538 0.5980 1.5210 0.3339 1.5609 0.2918 1.6849 1.2759 0.4669 1.7014 0.6039 1.9412 1.6102 0.5302 2.0000 1.5500 5.2707 1.5654 1.0810 2.2516 4.2055 1.8178 2.0745 1.0768 1.5513 2.0200 2.9040 1.6773 3.6842 1.4523 5.4704 1.3291 1.9529 1.4619 2.2462 4.1423 5.8707 5.2167 5.6114 5.4533 6.0120 6.1586 6.2058 6.5484 7.5357 8.2591 8.7767 0.6591 0.2221 0.0159 2.3861 9.1530 7.7270 18.2451 0.7147 4.5934 3.8462 1.7284 76.0310 43.6922 39.0937 28.0508 2.9023 161.0989 8.7748 118.0303 8.7625 0.2425 12.4293 0.5188 18.0988 2.1337 2.7083 98.3474 7.7716 4.9440 30.0720 21.4891 6.3099 32.8554 65.0741 34.7692 0.8794 0.0695 60.8966 26.1303 27.8702 45.5808 27.2115 8.2788 13.0844 12.3774 18.7124 17.7527 136.4495 96.7335 397.9666 56.4465 42.9275 34.4461 357.2986 4.3049 37.5369 10.4046 70.7561 72.8785 52.9431 7 7 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.10 0.00 0.00 -0.07 0.00 0.00 0.07 0.00 0.00 0.17 0.00 0.00 0.00 0.00 0.00 -0.10 0.00 0.00 0.03 0.00 0.00 0.08 0.00 0.00 0.08 0.00 0.00 0.07 0.00 0.00 -0.28 0.00 0.00 -0.13 -0.06 -0.20 0.21 0.06 0.21 0.20 0.00 -0.01 -0.29 0.07 0.21 -0.42 -0.07 -0.21 -0.41 0.00 0.00 0.13 0.00 0.00 0.01 0.00 0.00 0.19 0.00 0.00 0.18 0.00 0.00 -0.22 0.00 0.00 -0.02 0.00 0.00 -0.18 0.00 0.00 0.03 0.00 0.00 -0.19 0.00 0.00 0.22 0.00 0.00 0.22 0.00 0.00 -0.13 0.00 0.00 -0.06 0.00 0.00 0.20 0.00 0.00 -0.06 0.00 -0.01 -0.01 0.00 0.00 -0.06 0.09 -0.22 0.38 -0.10 0.22 0.38 0.00 -0.01 0.22 -0.11 0.24 -0.21 0.12 -0.26 -0.20 0.00 0.00 0.10 0.00 0.00 -0.02 0.00 0.00 -0.07 0.00 0.00 -0.20 0.00 0.00 -0.13 0.00 0.00 -0.17 0.00 0.00 -0.13 0.00 0.00 0.33 0.00 0.00 0.04 0.00 0.00 0.13 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.05 0.00 0.00 -0.20 0.00 0.00 0.04 0.00 0.00 0.05 0.00 0.00 -0.17 0.00 0.17 -0.32 0.00 -0.17 -0.31 0.00 0.00 -0.04 0.01 -0.19 0.19 -0.02 0.20 0.19 0.00 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