Gaussian 09 GINC-KIMIK2122 CBGUSER 000030122 EM64L-G09RevD.01 1-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 160.08319999999998 0 1 AuxInfo=1/0/N:8,12,11,5,6,9,7,10,3,4,1,2/CRV:2.3,6.3,7.3,8.3,9.1,10.1/rA:24OOO1O1CCC3CC3C3CC3HHHHHHHHHHHH/rB:;;;s1;s2;s1s3s6;s5;;s2s4s9;s9;s9;s5;s5;s6;s6;s8;s8;s8;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6202.inp" -scrdir="/scratch/" chk=000030122.chk nprocshared=8 mem=21GB #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 000030122 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 4 5 5 5 6 6 6 8 8 8 9 9 9 11 11 11 12 12 5 7 6 10 7 10 8 13 14 7 15 16 17 18 19 10 11 12 20 21 22 23 24 1.4312 1.3654 1.4316 1.3608 1.2236 1.223 1.5139 1.0957 1.0957 1.5061 1.0949 1.0949 1.0936 1.095 1.0949 1.4895 1.498 1.3412 1.0949 1.0949 1.0954 1.0856 1.0849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A37 A38 5 6 1 1 1 8 8 13 2 2 2 7 7 15 1 1 3 5 5 5 17 17 18 10 10 11 2 2 4 9 9 9 20 20 21 9 9 23 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 7 10 8 13 14 13 14 14 7 15 16 15 16 16 3 6 6 17 18 19 18 19 19 11 12 12 4 9 9 20 21 22 21 22 22 23 24 24 115.4827 115.6935 109.0078 109.4671 109.4653 109.7435 109.7454 109.3975 108.8441 109.3566 109.4378 108.8347 108.807 111.5156 126.0625 108.9731 124.9643 110.9555 110.5999 110.6084 108.8432 108.8453 106.8747 120.3161 117.3137 122.3702 125.8784 109.5691 124.5525 110.5651 110.5696 111.9202 108.729 107.4604 107.4603 120.8183 122.6802 116.5015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 5 5 10 10 10 6 6 1 1 1 13 13 13 14 14 14 2 2 15 15 16 16 11 11 12 12 10 10 10 12 12 12 10 10 11 11 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 5 5 5 7 7 6 6 6 10 10 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 10 10 10 10 11 11 11 11 11 11 12 12 12 12 8 13 14 3 6 7 15 16 4 9 17 18 19 17 18 19 17 18 19 1 3 1 3 1 3 2 4 2 4 20 21 22 20 21 22 23 24 23 24 179.9998 -59.9527 59.9509 0.0 -179.973 179.9988 -61.2207 61.2044 0.006 -179.9449 -179.9993 -59.1068 59.0999 60.1239 -178.9836 -60.7769 -60.1235 60.769 178.9757 178.9026 -1.0708 59.7954 -120.178 -61.9083 118.1183 -0.0503 179.998 179.95 -0.0017 -60.2234 60.2471 -179.9867 119.7763 -119.7532 0.013 179.999 -0.0051 -0.0007 179.9952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 110 144 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 24 24 24 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= 4656 NPrTT= 23724 LenC2= 4178 LenP2D= 14061. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.64D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00582 0.00686 0.00788 0.00905 0.01050 0.01279 0.01424 0.02146 0.02210 0.02840 0.02867 0.03561 0.04401 0.05234 0.05489 0.05651 0.05823 0.06562 0.07106 0.07212 0.07447 0.10682 0.11241 0.13568 0.14150 0.14982 0.15814 0.16000 0.16000 0.16003 0.16025 0.16039 0.16198 0.18366 0.21912 0.22181 0.23143 0.25000 0.25000 0.25012 0.25026 0.25225 0.27282 0.30200 0.31429 0.32542 0.32816 0.33802 0.34165 0.34200 0.34241 0.34249 0.34252 0.34254 0.34277 0.34387 0.34748 0.35326 0.35513 0.36234 0.42494 0.50162 0.52184 0.58373 0.78229 0.93845 RFO step: Lambda=-8.09759006D-07. 1 2 3 0.00210554 0.00000377 0.00000000 0.00000452 0.00000424 0.00000424 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 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 2.83149 2.63774 2.77421 2.65838 2.35366 2.37315 2.88040 2.08808 2.08804 2.87864 2.08837 2.08871 2.08852 2.08484 2.08485 2.83146 2.86107 2.57424 2.08713 2.08710 2.08435 2.06954 2.07021 2.02545 2.00935 1.86416 1.88707 1.88693 1.96703 1.96704 1.88849 1.88113 1.93073 1.93024 1.92645 1.92588 1.86997 2.17173 1.88002 2.23143 1.91425 1.93745 1.93744 1.89060 1.89061 1.89222 2.07392 2.04135 2.16792 2.13111 1.93108 2.22099 1.93856 1.93858 1.93157 1.85109 1.90080 1.90100 2.11655 2.10532 2.06132 -3.13956 -1.01832 1.02245 -0.00079 3.13664 3.13093 -1.04465 1.02432 -0.00212 -3.13881 3.14120 -1.05337 1.05258 1.07138 -3.12319 -1.01724 -1.07233 1.01628 3.12223 3.12763 -0.01830 1.01735 -2.12859 -1.04621 2.09104 -0.00262 -3.13900 3.13885 0.00247 -1.02924 1.02650 3.14035 2.11248 -2.11496 -0.00111 -3.14155 0.00013 -0.00009 -3.14159 0.00011 -0.00003 0.00001 0.00003 0.00006 -0.00009 0.00002 0.00001 0.00001 0.00010 0.00002 0.00000 0.00001 0.00002 0.00002 0.00005 0.00001 0.00001 0.00002 0.00001 0.00003 0.00002 0.00002 0.00003 0.00004 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00001 -0.00003 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00004 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00005 0.00006 -0.00004 -0.00003 -0.00001 0.00013 -0.00014 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00005 -0.00007 0.00004 -0.00006 0.00005 0.00014 -0.00014 0.00014 -0.00014 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00000 -0.00015 0.00006 -0.00006 0.00004 -0.00020 -0.00004 -0.00009 -0.00014 -0.00014 -0.00059 -0.00012 -0.00013 -0.00019 -0.00014 -0.00015 -0.00039 -0.00013 -0.00003 -0.00010 -0.00011 -0.00025 -0.00019 -0.00014 -0.00012 0.00015 0.00006 -0.00003 0.00000 -0.00003 -0.00004 0.00005 0.00020 -0.00020 -0.00023 0.00000 -0.00007 0.00029 0.00011 0.00026 -0.00029 0.00014 0.00004 0.00004 -0.00009 -0.00010 -0.00004 -0.00009 0.00005 0.00003 0.00030 0.00000 -0.00027 -0.00010 -0.00011 0.00026 0.00017 -0.00012 -0.00012 -0.00002 -0.00008 0.00010 -0.00013 -0.00015 -0.00011 -0.00065 0.00077 0.00080 0.00081 0.00090 0.00195 -0.00203 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00072 0.00076 -0.00061 0.00087 -0.00092 0.00056 0.00214 -0.00211 0.00211 -0.00214 0.00004 0.00012 0.00008 0.00007 0.00016 0.00011 0.00015 0.00005 0.00011 0.00001 0.00097 -0.00002 0.00013 0.00016 0.00014 -0.00038 0.00005 0.00008 0.00009 0.00082 0.00015 0.00014 0.00021 0.00023 0.00023 0.00060 0.00021 0.00007 0.00012 0.00012 0.00037 0.00026 0.00018 -0.00013 -0.00019 -0.00031 -0.00020 -0.00024 0.00016 0.00015 0.00040 -0.00025 0.00017 0.00025 -0.00008 0.00000 -0.00008 0.00003 -0.00029 0.00026 -0.00005 0.00002 0.00000 0.00010 0.00010 -0.00017 0.00030 0.00003 -0.00033 -0.00016 -0.00024 0.00041 0.00020 0.00022 -0.00035 -0.00003 -0.00003 0.00001 -0.00005 0.00039 -0.00034 0.00036 0.00026 0.00049 -0.00027 0.00025 -0.00259 -0.00274 -0.00258 0.00061 -0.00059 0.00000 0.00011 -0.00010 0.00036 0.00047 0.00026 -0.00041 -0.00030 -0.00051 -0.00063 -0.00010 -0.00064 -0.00010 -0.00048 0.00005 0.00062 -0.00066 0.00060 -0.00068 -0.00042 -0.00020 -0.00027 -0.00039 -0.00017 -0.00025 0.00009 0.00004 0.00007 0.00002 0.00082 0.00003 0.00007 0.00020 -0.00006 -0.00042 -0.00005 -0.00006 -0.00005 0.00023 0.00002 0.00001 0.00002 0.00008 0.00008 0.00021 0.00007 0.00003 0.00002 0.00001 0.00012 0.00007 0.00004 -0.00025 -0.00004 -0.00025 -0.00023 -0.00024 0.00012 0.00011 0.00044 -0.00005 -0.00003 0.00002 -0.00008 -0.00008 0.00021 0.00012 -0.00006 -0.00005 0.00009 0.00005 0.00004 0.00001 0.00001 -0.00021 0.00021 0.00009 -0.00030 0.00013 -0.00025 0.00014 0.00010 0.00011 -0.00009 0.00014 -0.00015 -0.00011 -0.00007 0.00031 -0.00024 0.00024 0.00011 0.00038 -0.00091 0.00102 -0.00179 -0.00194 -0.00168 0.00256 -0.00263 -0.00001 0.00009 -0.00011 0.00036 0.00047 0.00026 -0.00040 -0.00030 -0.00050 -0.00136 0.00066 -0.00124 0.00077 -0.00141 0.00061 0.00276 -0.00276 0.00271 -0.00282 -0.00038 -0.00007 -0.00020 -0.00032 -0.00001 -0.00014 0.00024 0.00009 0.00018 0.00003 2.83231 2.63777 2.77428 2.65858 2.35360 2.37273 2.88035 2.08803 2.08798 2.87888 2.08840 2.08872 2.08854 2.08493 2.08493 2.83167 2.86114 2.57427 2.08715 2.08711 2.08447 2.06962 2.07025 2.02520 2.00931 1.86390 1.88683 1.88669 1.96716 1.96715 1.88893 1.88108 1.93070 1.93026 1.92637 1.92580 1.87018 2.17185 1.87996 2.23138 1.91434 1.93750 1.93748 1.89061 1.89062 1.89201 2.07413 2.04143 2.16762 2.13123 1.93083 2.22112 1.93866 1.93869 1.93148 1.85123 1.90065 1.90089 2.11648 2.10563 2.06107 -3.13932 -1.01820 1.02284 -0.00171 3.13766 3.12913 -1.04659 1.02264 0.00045 -3.14144 3.14119 -1.05327 1.05247 1.07174 -3.12272 -1.01697 -1.07274 1.01599 3.12173 3.12628 -0.01764 1.01610 -2.12782 -1.04761 2.09165 0.00014 3.14142 3.14156 -0.00035 -1.02962 1.02643 3.14016 2.11216 -2.11497 -0.00125 -3.14131 0.00022 0.00009 -3.14156 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000144 0.000044 0.008397 0.002106 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.802271e-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 R22 R23 1 1 2 2 3 4 5 5 5 6 6 6 8 8 8 9 9 9 11 11 11 12 12 5 7 6 10 7 10 8 13 14 7 15 16 17 18 19 10 11 12 20 21 22 23 24 1.4984 1.3958 1.468 1.4068 1.2455 1.2558 1.5242 1.105 1.1049 1.5233 1.1051 1.1053 1.1052 1.1033 1.1033 1.4983 1.514 1.3622 1.1045 1.1044 1.103 1.0952 1.0955 -DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 5 6 1 1 1 8 8 13 2 2 2 7 7 15 1 1 3 5 5 5 17 17 18 10 10 11 2 2 4 9 9 9 20 20 21 9 9 23 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 7 10 8 13 14 13 14 14 7 15 16 15 16 16 3 6 6 17 18 19 18 19 19 11 12 12 4 9 9 20 21 22 21 22 22 23 24 24 116.0497 115.1273 106.8082 108.1209 108.1128 112.7027 112.7029 108.2027 107.7808 110.6227 110.5946 110.3777 110.3448 107.1413 124.4309 107.7171 127.8515 109.6783 111.0077 111.007 108.3235 108.324 108.4163 118.8267 116.9606 124.2127 122.1034 110.6429 127.2531 111.0711 111.0725 110.6708 106.0595 108.9081 108.9193 121.2693 120.626 118.1047 -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 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 7 7 7 5 5 10 10 10 6 6 1 1 1 13 13 13 14 14 14 2 2 15 15 16 16 11 11 12 12 10 10 10 12 12 12 10 10 11 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 5 5 5 7 7 6 6 6 10 10 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 10 10 10 10 11 11 11 11 11 11 12 12 12 8 13 14 3 6 7 15 16 4 9 17 18 19 17 18 19 17 18 19 1 3 1 3 1 3 2 4 2 4 20 21 22 20 21 22 23 24 23 -179.8836 -58.3453 58.5822 -0.0453 179.7164 179.3889 -59.8541 58.689 -0.1214 -179.8407 179.9775 -60.3535 60.3084 61.3856 -178.9454 -58.2835 -61.4402 58.2288 178.8907 179.2002 -1.0487 58.2897 -121.9592 -59.9433 119.8078 -0.1502 180.1485 179.8428 0.1415 -58.9713 58.8141 179.929 121.0363 -121.1783 -0.0635 -179.9975 0.0075 -0.005 -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 = 0.0001|-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 = -0.0001|-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 = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08319999999998 AuxInfo=1/0/N:8,12,11,5,6,9,7,10,3,4,1,2/CRV:2.3,6.3,7.3,8.3,9.1,10.1/rA:24OOO1O1CCC3CC3C3CC3HHHHHHHHHHHH/rB:;;;s1;s2;s1s3s6;s5;;s2s4s9;s9;s9;s5;s5;s6;s6;s8;s8;s8;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.580610 0.000000 2.308395 2.692891 0.000000 4.974568 2.301798 4.865812 0.000000 1.431218 4.752743 2.718418 6.362217 0.000000 2.338778 1.431563 2.424404 2.714755 3.671935 0.000000 1.365424 2.389655 1.223623 4.195269 2.365234 1.506086 0.000000 2.398240 5.974401 4.207787 7.268850 1.513872 4.720264 3.661322 0.000000 5.907420 2.329864 4.773144 2.404317 7.068568 3.661579 4.703813 8.303228 0.000000 4.695757 1.360808 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0.03364 0.00019 -0.04514 0.01544 -0.03405 0.00037 -0.00977 0.00003 -0.02344 0.00033 0.00018 -0.04748 0.11788 -0.00016 0.06944 0.09310 0.00022 -0.00014 -0.01705 -0.00001 0.02696 0.00001 -0.00069 0.00106 0.12240 -0.16120 0.08244 -0.02498 0.15033 -0.25188 -0.69961 0.01960 -0.04035 -0.14924 0.00040 -0.24713 -0.00728 -0.44411 0.01754 -0.80811 0.01319 0.19701 -1.22645 0.03416 -0.73817 0.01503 0.15457 -0.00053 -0.19965 -0.26806 0.84188 -0.56730 -0.55624 0.22795 -0.01792 1.15131 0.00544 -0.19241 1.45001 -0.64359 -0.06077 -0.77508 -0.63711 0.07766 0.00702 0.47449 -0.13167 -0.08908 0.24832 -0.17176 2.64096 0.07073 -1.17468 0.02706 0.46550 -0.04111 -0.77739 -0.35506 -0.49514 -0.00561 0.13461 0.12902 0.00150 -1.06256 0.35000 -0.23741 -0.00660 -0.06079 -0.95977 0.13884 -0.00073 -0.00821 -0.11859 0.00689 -0.04620 -0.00536 -0.45779 0.26181 3.46137 1.16857 -0.35268 1.67676 0.90875 0.18854 0.23431 -0.07842 0.58661 -0.08632 0.02090 0.00770 -0.05904 0.06216 -0.00817 0.10384 0.07480 0.01581 0.05670 -0.03228 -0.02287 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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|23 H 1S|2S|24 H 1S|2S 1.13231 0.85935 0.94775 0.87531 0.99412 1.20008 1.26392 0.11713 0.38186 0.46050 1.13231 0.85929 0.94998 0.87995 0.98454 1.20609 1.26519 0.12329 0.36472 0.45789 1.13251 0.85916 0.97916 0.84076 1.31527 1.07061 1.00369 0.43420 0.19225 0.36631 1.13247 0.85921 0.97389 0.83915 1.30731 1.07001 1.02530 0.44280 0.20220 0.37382 1.17432 0.81427 0.74987 0.57274 0.75026 0.88382 0.98813 0.00756 0.08995 0.19769 1.17424 0.81412 0.74701 0.62672 0.75424 0.89735 1.00134 0.04115 0.10625 0.20372 1.17453 0.81398 0.80478 0.20683 0.86015 0.88206 0.73956 0.06626 0.07356 0.16450 1.17418 0.81434 0.72668 0.67380 0.89092 0.90795 0.94011 0.14967 0.17539 0.22776 1.17442 0.81399 0.76546 0.33799 0.91458 0.90528 0.76821 -0.03923 -0.18443 0.21239 1.17452 0.81390 0.80761 0.21084 0.86165 0.88516 0.74693 0.09697 0.07413 0.16680 1.17416 0.81428 0.72637 0.71403 0.94567 0.86484 0.93952 0.20138 0.13279 0.23632 1.17443 0.81413 0.75816 0.62970 0.94367 0.96677 0.71149 0.14848 0.26100 0.24356 0.51750 0.25368 0.51752 0.25366 0.50946 0.23075 0.50949 0.23059 0.51135 0.27042 0.51243 0.25720 0.51244 0.25715 0.50994 0.24657 0.50991 0.24617 0.51367 0.27137 0.51803 0.25270 0.51286 0.22977 -2.0478 0.4240 -0.0291 2.0915 -52.2429 -79.8620 -69.2559 6.1246 -0.0089 -0.0844 14.8774 -12.7417 -2.1356 6.1246 -0.0089 -0.0844 -19.4526 2.1938 0.3185 3.9664 20.4824 -0.2944 -4.9361 -2.0130 -0.1478 0.1314 -3380.7766 -549.3138 -90.4125 -44.2335 -0.6894 5.1318 0.0692 -0.1372 0.1410 -748.9455 -692.4013 -93.6341 -0.4184 -0.1002 -11.1097 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08319999999998 AuxInfo=1/0/N:8,12,11,5,6,9,7,10,3,4,1,2/CRV:2.3,6.3,7.3,8.3,9.1,10.1/rA:24OOO1O1CCC3CC3C3CC3HHHHHHHHHHHH/rB:;;;s1;s2;s1s3s6;s5;;s2s4s9;s9;s9;s5;s5;s6;s6;s8;s8;s8;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.630686 0.000000 2.337856 2.767183 0.000000 4.981880 2.331046 4.943154 0.000000 1.498359 4.870025 2.776425 6.443095 0.000000 2.358593 1.468049 2.490017 2.710554 3.763199 0.000000 1.395830 2.416914 1.245503 4.208882 2.455677 1.523313 0.000000 2.426774 6.054891 4.263154 7.284451 1.524240 4.763419 3.724838 0.000000 6.013837 2.389598 4.923878 2.469854 7.250610 3.742330 4.794954 8.440196 0.000000 4.778001 1.406755 4.173586 1.255817 6.130193 2.426522 3.718169 7.189825 1.498346 0.000000 6.167240 2.724306 4.544753 3.787029 7.179962 4.189153 4.807762 8.530763 1.514013 2.593233 0.000000 7.195952 3.636753 6.266492 2.884138 8.500058 4.858738 6.051967 9.616763 1.362229 2.439565 2.543064 0.000000 2.120356 5.029886 2.717248 6.755075 1.104966 4.088767 2.705595 2.200981 7.348006 6.334346 7.147670 8.627518 0.000000 2.120234 5.027087 2.719790 6.765493 1.104941 4.092698 2.707173 2.200964 7.346517 6.336986 7.137743 8.629891 1.790147 0.000000 2.614480 2.125863 3.203215 2.689056 4.043570 1.105119 2.171208 4.838707 4.099096 2.719198 4.718570 5.075182 4.620100 4.269323 0.000000 2.627078 2.125648 3.192689 2.671528 4.049972 1.105297 2.170924 4.851310 4.091906 2.710362 4.717714 5.063808 4.264099 4.629378 1.778478 0.000000 3.398973 6.978032 4.908712 8.337269 2.163166 5.757506 4.585871 1.105195 9.367167 8.174780 9.342505 10.582864 2.549838 2.550176 5.872110 5.881726 0.000000 2.682048 6.193555 4.684581 7.221926 2.178571 4.849203 4.005562 1.103252 8.539083 7.235169 8.737278 9.659896 3.115104 2.549297 4.669986 5.014456 1.790329 0.000000 2.681661 6.195337 4.682952 7.211472 2.178564 4.845306 4.004121 1.103255 8.539857 7.232275 8.745018 9.657214 2.549631 3.115073 4.991987 4.678716 1.790337 1.789801 0.000000 5.829093 2.677152 4.101727 4.091264 6.748971 4.044849 4.469552 8.127782 2.171279 2.885499 1.104463 3.270297 6.803514 6.553826 4.455152 4.796762 8.895547 8.274401 8.473182 0.000000 5.823131 2.672733 4.075409 4.089276 6.737725 4.039386 4.456609 8.122022 2.171282 2.884412 1.104444 3.271052 6.551942 6.775672 4.791590 4.454559 8.886973 8.460544 8.282164 1.764801 0.000000 7.261573 3.818933 5.556555 4.621280 8.239497 5.286136 5.893864 9.611862 2.165134 3.520273 1.102992 2.670977 8.170919 8.160719 5.783638 5.781285 10.402494 9.825452 9.833571 1.796094 1.796205 0.000000 8.147628 4.532820 7.019060 3.979293 9.396201 5.843224 6.940554 10.574303 2.145637 3.460078 2.799844 1.095156 9.472919 9.473266 6.095479 6.085057 11.510746 10.644640 10.643806 3.572763 3.574098 2.468930 0.000000 7.347393 4.004919 6.754051 2.556847 8.739609 4.991412 6.345362 9.725831 2.139225 2.629142 3.535324 1.095506 8.940720 8.947843 5.065504 5.050662 10.743759 9.698142 9.690933 4.185887 4.186447 3.762753 1.878794 0.000000 2.6853751 0.3351284 0.3002156 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= 141 141 141 141 141 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 4656 NPrTT= 23724 LenC2= 4161 LenP2D= 13952. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.78D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 140 140 140 140 140 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -611.846660226348 -611.747790005609 0.098870220739 -612.054508105932 -0.306718100323 -612.081177022560 -0.026668916628 -612.160595758885 -0.079418736325 -612.166642321470 -0.006046562585 -612.166897785894 -0.000255464424 -612.166953053734 -0.000055267841 -612.166959243351 -0.000006189616 -612.167051042900 -0.000091799549 -612.167050747246 0.000000295654 -612.167051182451 -0.000000435205 -612.167051201915 -0.000000019463 -612.167051206956 -0.000000005041 -612.167051207235 -0.000000000280 -612.167051207248 -0.000000000013 -612.167051207252 -0.000000000004 -612.167051207 17 6.101868469045e+02 -2.818562889760e+03 9.035075851760e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56109082. IVT= 82822 IEndB= 82822 NGot= 2818572288 MDV= 2763987447 LenX= 2763987447 LenY= 2763966270 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.05683938e-01 1.66812928e-01 -1.14666832e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.007674425 -0.023003211 -0.000144330 -0.011636586 0.020288244 0.000039633 -0.004190050 0.035976211 0.000344600 -0.007470378 -0.049322562 0.000290875 -0.030086290 0.012734532 -0.000025573 -0.010350314 -0.006718416 -0.000233287 0.019191629 -0.015340705 -0.000205721 0.002769176 -0.009050018 -0.000079333 -0.003421084 0.006349636 -0.000074278 0.029274304 0.034758699 -0.000206408 -0.000553177 0.003839339 -0.000025463 0.017998720 -0.006735660 -0.000023780 0.002004901 0.006988088 0.003344504 0.002072489 0.007043284 -0.003215569 -0.001658248 -0.009884920 -0.001110708 -0.001491595 -0.009867157 0.001377119 -0.004838703 0.004066081 -0.000001577 -0.001327775 -0.002712603 -0.005850149 -0.001401112 -0.002815889 0.005804894 -0.006417341 0.003270163 -0.002378649 -0.006417818 0.003284610 0.002393698 0.006252786 0.000130349 -0.000025915 0.005770560 0.004143421 -0.000038230 -0.001748520 -0.007421516 0.000043646 0.049322562 0.011827172 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -612.178654605455 -612.178685981632 -0.000031376178 -612.178683413074 0.000002568558 -612.178686352830 -0.000002939756 -612.178686390286 -0.000000037457 -612.178686400049 -0.000000009763 -612.178686400798 -0.000000000749 -612.178686400880 -0.000000000082 -612.178686400889 -0.000000000009 -612.178686401 9 6.093627782748e+02 -2.794468758898e+03 8.921196029097e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56109082. IVT= 82822 IEndB= 82822 NGot= 2818572288 MDV= 2763987447 LenX= 2763987447 LenY= 2763966270 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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 -18.815154 -18.814374 -18.772206 -18.763565 -10.040793 -10.032714 -9.977876 -9.965196 -9.935524 -9.912016 -9.902476 -9.893711 -1.022108 -1.011570 -0.942973 -0.934675 -0.747652 -0.723273 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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 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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|23 H 1S|2S|24 H 1S|2S 1.13242 0.85927 0.95186 0.89797 0.97384 1.18140 1.25653 0.15067 0.39403 0.47187 1.13241 0.85924 0.95292 0.90210 0.96509 1.18707 1.26204 0.15373 0.37383 0.46805 1.13256 0.85913 0.98091 0.85138 1.31193 1.05269 1.00591 0.44177 0.20055 0.37325 1.13253 0.85916 0.97636 0.85591 1.30519 1.04655 1.02339 0.45035 0.21355 0.38353 1.17445 0.81424 0.75165 0.59923 0.71640 0.87606 0.97983 0.02042 0.09199 0.19661 1.17432 0.81414 0.74497 0.64671 0.73482 0.88757 0.99539 0.04322 0.10724 0.20441 1.17463 0.81399 0.80574 0.24122 0.84593 0.86898 0.72464 0.06100 0.06318 0.17128 1.17421 0.81437 0.72613 0.68310 0.88645 0.89827 0.93731 0.15309 0.16710 0.23005 1.17446 0.81404 0.76472 0.35986 0.90050 0.89905 0.76538 -0.05032 -0.18641 0.21692 1.17465 0.81389 0.80817 0.26454 0.84577 0.86309 0.73098 0.08822 0.06569 0.17627 1.17419 0.81431 0.72482 0.72733 0.94213 0.85434 0.93599 0.20334 0.13231 0.23671 1.17446 0.81417 0.75864 0.63935 0.93499 0.96073 0.70355 0.15001 0.24738 0.24512 0.51286 0.25544 0.51288 0.25539 0.50420 0.23113 0.50399 0.23104 0.50685 0.27907 0.50853 0.25977 0.50852 0.25978 0.50557 0.24837 0.50549 0.24768 0.51024 0.27789 0.51263 0.25657 0.50749 0.23800 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O C C C C C C C C H H H H H H H H H H H H -0.269863 -0.256464 -0.210070 -0.246510 -0.220869 -0.352782 0.229404 -0.670095 0.341794 0.168726 -0.745480 -0.628409 0.231696 0.231731 0.264668 0.264973 0.214077 0.231702 0.231693 0.246066 0.246832 0.211868 0.230803 0.254509 0.00000 -6.60346775e-01 1.56004737e-01 -1.25722374e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6784 0.3965 -0.0320 1.7249 -49.2051 -79.7213 -69.8695 6.1855 -0.0220 -0.0633 17.0602 -13.4560 -3.6042 6.1855 -0.0220 -0.0633 -17.6320 -1.2897 0.5284 4.3722 19.0445 0.2066 -5.6874 -2.7863 -0.0251 0.1256 -3411.7365 -565.6683 -91.5055 -43.8176 -0.4624 4.2893 0.2616 -0.9898 0.4225 -770.0027 -716.7048 -96.5296 -0.4658 -0.3188 -11.6412 0 -612.1786864 8.255E-9 9.743E-5 12.6838508,-10.0042411,-2.6796096,4.5987633,-0.0163337,-0.0470279 C01 [X(C8H12O4)] -0.6603468 0.1560047 -0.0125722 @ 0.000122068 -0.000035390 -0.000090018 -0.000006365 0.000030666 -0.000209080 0.000001639 0.000063717 -0.000101563 0.000009888 0.000083532 -0.000215679 -0.000104073 0.000068850 -0.000002481 0.000084909 -0.000064784 -0.000078999 -0.000092730 -0.000007440 0.000302466 -0.000004821 -0.000005081 -0.000003465 0.000034963 0.000043647 -0.000168225 -0.000019217 -0.000149670 0.000591622 -0.000022390 -0.000006228 0.000005152 -0.000050596 0.000003046 -0.000023116 0.000011777 0.000001233 0.000008118 0.000002819 0.000000313 -0.000009668 -0.000013363 -0.000013182 -0.000011786 -0.000015448 -0.000000869 0.000001392 -0.000009046 0.000010200 0.000001205 0.000002185 -0.000013250 -0.000010547 0.000001727 -0.000013445 0.000011244 -0.000006499 0.000011323 -0.000011694 -0.000009002 0.000003535 0.000001122 0.000027197 0.000002503 -0.000004330 0.000028213 -0.000000123 0.000024415 0.000026166 -0.000013102 -0.000006083 160.08319999999998 AuxInfo=1/0/N:8,12,11,5,6,9,7,10,3,4,1,2/CRV:2.3,6.3,7.3,8.3,9.1,10.1/rA:24OOO1O1CCC3CC3C3CC3HHHHHHHHHHHH/rB:;;;s1;s2;s1s3s6;s5;;s2s4s9;s9;s9;s5;s5;s6;s6;s8;s8;s8;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000030122 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H12O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.08319999999998 0 1 AuxInfo=1/0/N:8,12,11,5,6,9,7,10,3,4,1,2/CRV:2.3,6.3,7.3,8.3,9.1,10.1/rA:24OOO1O1CCC3CC3C3CC3HHHHHHHHHHHH/rB:;;;s1;s2;s1s3s6;s5;;s2s4s9;s9;s9;s5;s5;s6;s6;s8;s8;s8;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18487.inp" -scrdir="/scratch/" chk=000030122-Freq.chk nprocshared=8 mem=31GB #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 000030122 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000592 0.000099 0.066062 0.014467 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.506778e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 680.8076769978 144 336 144 46 46 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08319999999998 AuxInfo=1/0/N:8,12,11,5,6,9,7,10,3,4,1,2/CRV:2.3,6.3,7.3,8.3,9.1,10.1/rA:24OOO1O1CCC3CC3C3CC3HHHHHHHHHHHH/rB:;;;s1;s2;s1s3s6;s5;;s2s4s9;s9;s9;s5;s5;s6;s6;s8;s8;s8;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.630686 0.000000 2.337856 2.767183 0.000000 4.981880 2.331046 4.943155 0.000000 1.498360 4.870026 2.776426 6.443095 0.000000 2.358593 1.468048 2.490017 2.710554 3.763200 0.000000 1.395831 2.416914 1.245504 4.208881 2.455678 1.523313 0.000000 2.426773 6.054891 4.263154 7.284450 1.524239 4.763418 3.724838 0.000000 6.013837 2.389598 4.923878 2.469854 7.250610 3.742330 4.794953 8.440196 0.000000 4.778002 1.406754 4.173587 1.255818 6.130194 2.426522 3.718168 7.189825 1.498345 0.000000 6.167241 2.724306 4.544754 3.787029 7.179962 4.189153 4.807762 8.530763 1.514013 2.593233 0.000000 7.195952 3.636753 6.266492 2.884139 8.500058 4.858738 6.051966 9.616763 1.362229 2.439565 2.543064 0.000000 2.120356 5.029886 2.717248 6.755074 1.104966 4.088767 2.705595 2.200981 7.348005 6.334346 7.147669 8.627518 0.000000 2.120234 5.027088 2.719790 6.765493 1.104941 4.092698 2.707174 2.200963 7.346517 6.336987 7.137743 8.629891 1.790147 0.000000 2.614480 2.125863 3.203215 2.689055 4.043571 1.105119 2.171207 4.838706 4.099096 2.719198 4.718570 5.075182 4.620099 4.269324 0.000000 2.627078 2.125648 3.192689 2.671528 4.049973 1.105297 2.170924 4.851310 4.091906 2.710362 4.717714 5.063809 4.264098 4.629378 1.778478 0.000000 3.398973 6.978033 4.908712 8.337269 2.163166 5.757506 4.585872 1.105196 9.367167 8.174781 9.342506 10.582865 2.549839 2.550175 5.872110 5.881727 0.000000 2.682047 6.193555 4.684581 7.221925 2.178572 4.849204 4.005562 1.103252 8.539083 7.235170 8.737279 9.659896 3.115105 2.549297 4.669986 5.014456 1.790330 0.000000 2.681660 6.195337 4.682951 7.211472 2.178563 4.845306 4.004120 1.103255 8.539856 7.232275 8.745017 9.657213 2.549631 3.115072 4.991986 4.678715 1.790337 1.789802 0.000000 5.829094 2.677152 4.101727 4.091264 6.748972 4.044849 4.469552 8.127782 2.171279 2.885499 1.104463 3.270296 6.803514 6.553827 4.455152 4.796762 8.895547 8.274401 8.473182 0.000000 5.823131 2.672733 4.075409 4.089277 6.737725 4.039386 4.456609 8.122022 2.171283 2.884412 1.104445 3.271052 6.551941 6.775672 4.791590 4.454559 8.886973 8.460544 8.282163 1.764801 0.000000 7.261574 3.818933 5.556555 4.621280 8.239498 5.286135 5.893864 9.611862 2.165134 3.520273 1.102992 2.670976 8.170918 8.160719 5.783638 5.781285 10.402494 9.825452 9.833571 1.796094 1.796205 0.000000 8.147628 4.532819 7.019061 3.979294 9.396202 5.843224 6.940553 10.574302 2.145637 3.460077 2.799844 1.095156 9.472919 9.473266 6.095479 6.085057 11.510746 10.644640 10.643806 3.572762 3.574098 2.468930 0.000000 7.347393 4.004919 6.754051 2.556847 8.739609 4.991412 6.345361 9.725831 2.139224 2.629141 3.535323 1.095506 8.940719 8.947843 5.065504 5.050662 10.743759 9.698141 9.690932 4.185887 4.186448 3.762754 1.878794 0.000000 C8H12O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08319999999998 AuxInfo=1/0/N:8,12,11,5,6,9,7,10,3,4,1,2/CRV:2.3,6.3,7.3,8.3,9.1,10.1/rA:24OOO1O1CCC3CC3C3CC3HHHHHHHHHHHH/rB:;;;s1;s2;s1s3s6;s5;;s2s4s9;s9;s9;s5;s5;s6;s6;s8;s8;s8;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.6853749 0.3351284 0.3002156 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= 4656 NPrTT= 23724 LenC2= 4161 LenP2D= 13952. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.78D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 141 141 141 141 141 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -611.865108459575 -611.712470596327 0.152637863248 -612.049673591671 -0.337202995345 -612.075059966253 -0.025386374581 -612.170685818810 -0.095625852557 -612.178044378126 -0.007358559316 -612.178404035049 -0.000359656923 -612.178581290234 -0.000177255185 -612.178595439764 -0.000014149531 -612.178598686240 -0.000003246475 -612.178684330532 -0.000085644292 -612.178684404743 -0.000000074211 -612.178684373349 0.000000031393 -612.178684437175 -0.000000063825 -612.178684440510 -0.000000003336 -612.178684440573 -0.000000000063 -612.178684440629 -0.000000000056 -612.178684440632 -0.000000000003 -612.178684441 18 6.093627842086e+02 -2.794468705253e+03 8.921195596060e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109322. IVT= 83062 IEndB= 83062 NGot= 4160749568 MDV= 4106164487 LenX= 4106164487 LenY= 4106143310 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= 10440 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 4160749180 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56033443. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 6.01D-15 1.33D-09 XBig12= 1.99D+02 9.17D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.01D-15 1.33D-09 XBig12= 1.47D+02 2.47D+00. 72 vectors produced by pass 2 Test12= 6.01D-15 1.33D-09 XBig12= 3.39D-01 6.31D-02. 72 vectors produced by pass 3 Test12= 6.01D-15 1.33D-09 XBig12= 2.09D-04 1.96D-03. 44 vectors produced by pass 4 Test12= 6.01D-15 1.33D-09 XBig12= 1.80D-08 1.62D-05. 5 vectors produced by pass 5 Test12= 6.01D-15 1.33D-09 XBig12= 2.47D-12 1.59D-07. 1 vectors produced by pass 6 Test12= 6.01D-15 1.33D-09 XBig12= 3.76D-16 1.79D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 338 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 148.244 2.692 97.267 0.213 0.037 60.520 216.336 10.486 196.561 0.594 -0.064 92.880 (Enter /mnt/data/applications/G09/g09/l716.exe) PT494S Mon May 1 22:04:26 2017 -18.81516 -18.81437 -18.77221 -18.76356 -10.04079 -10.03271 -9.97788 -9.96520 -9.93552 -9.91202 -9.90248 -9.89371 -1.02211 -1.01157 -0.94297 -0.93468 -0.74765 -0.72327 -0.68541 -0.62868 -0.59934 -0.56386 -0.51640 -0.50066 -0.46031 -0.45941 -0.43618 -0.43409 -0.41413 -0.40412 -0.39237 -0.38174 -0.36483 -0.36408 -0.35708 -0.34601 -0.34423 -0.33595 -0.32376 -0.31399 -0.30991 -0.26999 -0.26152 -0.24081 -0.24026 -0.23137 -0.09010 -0.05485 0.02196 0.02656 0.06472 0.08283 0.09911 0.10407 0.11159 0.11502 0.13710 0.13912 0.14933 0.15447 0.16263 0.17668 0.17702 0.17951 0.17963 0.18717 0.19416 0.21228 0.22331 0.23098 0.23751 0.24853 0.25759 0.26386 0.26955 0.27889 0.27994 0.29084 0.29689 0.31373 0.31654 0.35031 0.35403 0.36429 0.37758 0.39199 0.40567 0.43309 0.45292 0.46641 0.47394 0.48724 0.50811 0.51980 0.55612 0.58808 0.59357 0.63385 0.66583 0.71190 0.72395 0.74606 0.77285 0.79603 0.80962 0.84698 0.85203 0.85859 0.88070 0.88753 0.91466 0.93929 0.95451 0.98283 1.00999 1.04942 1.05850 1.06406 1.07329 1.08674 1.09096 1.13601 1.16404 1.20918 1.21335 1.25028 1.31340 1.36273 1.62924 1.65637 1.71181 1.75714 22.31348 22.38212 22.47875 22.53360 22.56811 22.61027 22.62567 22.68291 41.49428 41.50179 41.52421 41.54708 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O C C C C C C C C H H H H H H H H H H H H -0.269865 -0.256470 -0.210068 -0.246504 -0.220862 -0.352798 0.229411 -0.670103 0.341827 0.168706 -0.745473 -0.628413 0.231695 0.231729 0.264671 0.264976 0.214079 0.231704 0.231695 0.246059 0.246826 0.211862 0.230805 0.254511 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O O C C C C C C C C -0.269865 -0.256470 -0.210068 -0.246504 0.242562 0.176850 0.229411 0.007375 0.341827 0.168706 -0.040726 -0.143096 0.00000 6.57919958e-01 1.66054530e-01 1.19949800e-02 1.48244220e+02 2.69238397e+00 9.72673796e+01 2.12599716e-01 3.65241835e-02 6.05195727e+01 -23.5137 -7.5232 -0.0006 0.0002 0.0004 5.7294 6.6930 24.8419 54.2217 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -23.5058 24.7344 54.0420 65.9306 65.9774 130.2507 149.4145 150.6414 166.2322 231.1279 247.2030 255.4979 333.2679 363.7425 392.9977 399.5061 522.2566 545.9560 567.8010 631.6144 665.4950 783.7389 789.4720 799.3745 844.6294 910.0407 939.2374 981.3725 990.9703 1002.0794 1014.8441 1029.6521 1053.2499 1108.7120 1114.4048 1136.3481 1142.3914 1188.6190 1250.0498 1288.9558 1342.7637 1364.9369 1401.1915 1403.2663 1416.1559 1445.6746 1455.8089 1464.0462 1471.8129 1474.7068 1486.7001 1610.8467 1652.5815 1672.7366 2993.5927 2997.7887 3011.8544 3013.1708 3070.0813 3071.6781 3078.0594 3094.2202 3100.9981 3105.3227 3110.1062 3217.3267 5.4112 3.8159 2.6993 3.9996 4.1442 2.4595 3.7088 2.3635 1.1163 6.9130 1.2429 4.8007 4.8293 3.0494 3.5762 3.2624 5.2884 3.1285 4.3183 1.5390 5.8934 2.0743 5.1526 1.0971 5.0188 6.4672 2.0464 2.0459 1.3177 3.3512 1.3967 2.8847 1.5093 3.7915 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