Gaussian 09 GINC-KIMIK2035 CBGUSER 000216008 EM64L-G09RevD.01 23-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 260.3429999999999 0 1 AuxInfo=1/0/N:13,14,11,12,9,10,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,7.2,8.2,9.2,10.2/rA:18SSSSN2N2N2N2NNC3C3C3C3HHHH/rB:;;s3;;;s5;s6;;;s1s3s5;s2s4s6;s1s7s9;s2s8s10;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28856.inp" -scrdir="/scratch/" chk=000216008.chk nprocshared=4 mem=7GB #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 000216008 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 32 32 32 14 14 14 14 14 14 12 12 12 12 1 1 1 1 31.9720718 31.9720718 31.9720718 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 2 2 0 0 0 0 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 (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 1 1 2 2 3 3 4 5 5 6 6 7 8 9 9 9 10 10 10 11 13 12 14 4 11 12 7 11 8 12 13 14 13 15 16 14 17 18 1.7845 1.7755 1.7846 1.7755 2.0413 1.7137 1.7137 1.3304 1.3228 1.3305 1.3228 1.3668 1.3667 1.365 1.015 1.0082 1.3652 1.0083 1.0151 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 4 3 7 8 5 6 13 13 15 14 14 17 1 1 3 2 2 4 1 1 7 2 2 8 1 2 3 4 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 13 14 11 12 11 12 13 14 15 16 16 17 18 18 3 5 5 4 6 6 7 9 9 8 10 10 87.4422 87.4405 106.488 106.487 116.1047 116.1034 113.5946 113.596 118.1412 119.7731 115.6904 119.7465 118.1168 115.6601 122.489 111.5266 125.9051 122.4802 111.5255 125.9149 111.329 123.0021 125.5025 111.3318 122.9928 125.5069 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 11 11 14 14 12 12 11 4 4 3 3 11 7 7 12 8 8 5 5 6 6 15 15 16 16 17 17 18 18 1 1 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 9 10 10 10 10 11 11 13 13 12 12 14 14 4 11 11 12 12 7 11 11 8 12 12 13 13 14 14 13 13 13 13 14 14 14 14 3 5 7 9 4 6 8 10 12 1 5 2 6 13 1 3 14 2 4 1 9 2 10 1 7 1 7 2 8 2 8 176.5315 -0.4062 0.1454 175.6887 176.5291 -0.4066 0.1458 175.6607 -82.594 103.7183 -79.7992 103.7782 -79.742 -0.4923 0.5976 -176.2132 -0.4922 0.5979 -176.2102 0.1461 -175.2624 0.1458 -175.2328 173.539 -11.5621 22.8028 -162.2983 22.9794 -162.1544 173.5353 -11.5984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 86 108 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 18 18 18 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= 5886 NPrTT= 28268 LenC2= 4890 LenP2D= 14877. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 3.38D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00976 0.01315 0.01512 0.01523 0.01592 0.01741 0.01778 0.02026 0.02119 0.02153 0.02154 0.02271 0.02513 0.03075 0.04603 0.05215 0.15771 0.15915 0.16000 0.16000 0.18292 0.19413 0.24623 0.24993 0.24998 0.25000 0.25000 0.25000 0.25464 0.25882 0.26857 0.27195 0.27926 0.28638 0.33740 0.34291 0.45141 0.45329 0.45810 0.46263 0.47182 0.49409 0.49917 0.51929 0.54864 0.57184 0.57581 0.59441 RFO step: Lambda=-5.72967433D-07. 1 2 3 0.00152741 0.00000128 0.00000000 0.00000103 0.00000077 0.00000077 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.58056 3.42442 3.58054 3.42442 4.58150 3.32802 3.32803 2.60529 2.52840 2.60530 2.52841 2.57291 2.57290 2.58068 1.92701 1.91918 2.58068 1.91918 1.92701 1.47144 1.47144 1.78896 1.78901 2.01902 2.01901 1.97025 1.97025 2.05219 2.13892 2.09205 2.13892 2.05221 2.09203 2.12992 1.95251 2.20044 2.12992 1.95251 2.20042 2.01151 2.15677 2.11489 2.01152 2.15676 2.11490 3.11077 -0.00512 -0.00028 -3.13802 3.11076 -0.00496 -0.00045 -3.13813 -1.76461 1.56648 -1.60463 1.56614 -1.60516 -0.00994 0.00959 -3.10504 -0.00996 0.00947 -3.10498 0.00551 -3.13984 0.00566 -3.13974 3.13071 -0.00680 -0.00287 -3.14038 -0.00302 -3.14048 3.13066 -0.00679 0.00014 -0.00008 0.00014 -0.00008 0.00000 -0.00010 -0.00010 0.00004 -0.00024 0.00004 -0.00024 0.00003 0.00003 0.00004 0.00001 0.00001 0.00004 0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00003 0.00009 0.00009 -0.00005 -0.00005 0.00003 -0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00004 -0.00004 0.00008 -0.00004 -0.00004 0.00008 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00005 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00002 0.00001 0.00003 0.00000 0.00002 0.00000 0.00110 -0.00038 0.00110 -0.00038 0.00071 -0.00010 -0.00011 0.00007 -0.00056 0.00007 -0.00056 0.00012 0.00012 -0.00006 -0.00002 -0.00012 -0.00007 -0.00012 -0.00002 -0.00004 -0.00004 -0.00042 -0.00042 0.00049 0.00050 -0.00026 -0.00026 -0.00029 0.00003 0.00025 0.00004 -0.00029 0.00025 -0.00032 -0.00041 0.00070 -0.00032 -0.00041 0.00070 0.00021 0.00009 -0.00030 0.00021 0.00009 -0.00031 -0.00083 0.00036 -0.00024 -0.00085 -0.00075 0.00058 -0.00045 -0.00096 -0.00042 0.00137 -0.00002 0.00147 -0.00007 0.00024 -0.00042 0.00085 0.00025 -0.00060 0.00081 0.00007 0.00067 0.00024 0.00074 0.00117 0.00052 0.00186 0.00121 0.00183 0.00129 0.00113 0.00059 0.00092 -0.00045 0.00092 -0.00045 0.00077 -0.00044 -0.00044 -0.00023 -0.00017 -0.00023 -0.00017 0.00026 0.00026 0.00006 0.00001 0.00005 0.00006 0.00005 0.00001 -0.00001 -0.00002 0.00008 0.00006 0.00026 0.00025 -0.00004 -0.00004 0.00013 -0.00003 -0.00011 -0.00003 0.00014 -0.00011 -0.00010 -0.00032 0.00044 -0.00009 -0.00031 0.00045 0.00011 0.00008 -0.00019 0.00011 0.00008 -0.00019 0.00080 -0.00013 -0.00009 0.00015 0.00047 -0.00115 0.00091 0.00067 -0.00170 -0.00081 0.00025 -0.00127 0.00058 -0.00040 0.00033 -0.00064 -0.00050 0.00120 -0.00050 0.00028 0.00005 -0.00050 -0.00025 -0.00005 0.00019 0.00061 0.00086 0.00082 0.00056 0.00016 -0.00010 0.00202 -0.00083 0.00202 -0.00083 0.00148 -0.00055 -0.00055 -0.00016 -0.00072 -0.00016 -0.00072 0.00038 0.00038 0.00000 -0.00001 -0.00007 0.00000 -0.00007 -0.00001 -0.00005 -0.00005 -0.00034 -0.00036 0.00075 0.00074 -0.00030 -0.00030 -0.00016 0.00000 0.00014 0.00001 -0.00016 0.00014 -0.00042 -0.00072 0.00113 -0.00042 -0.00072 0.00115 0.00032 0.00017 -0.00049 0.00032 0.00018 -0.00050 -0.00003 0.00023 -0.00032 -0.00070 -0.00028 -0.00058 0.00046 -0.00030 -0.00212 0.00056 0.00023 0.00020 0.00051 -0.00016 -0.00009 0.00021 -0.00024 0.00059 0.00031 0.00035 0.00072 -0.00026 0.00048 0.00112 0.00072 0.00247 0.00207 0.00265 0.00185 0.00129 0.00049 3.58258 3.42359 3.58256 3.42359 4.58298 3.32747 3.32748 2.60513 2.52768 2.60514 2.52768 2.57328 2.57328 2.58068 1.92700 1.91911 2.58068 1.91911 1.92700 1.47139 1.47138 1.78861 1.78866 2.01977 2.01976 1.96995 1.96995 2.05204 2.13892 2.09219 2.13892 2.05205 2.09218 2.12950 1.95178 2.20157 2.12950 1.95179 2.20157 2.01184 2.15695 2.11440 2.01184 2.15693 2.11441 3.11074 -0.00489 -0.00061 -3.13872 3.11048 -0.00554 0.00001 -3.13843 -1.76673 1.56704 -1.60440 1.56634 -1.60465 -0.01010 0.00949 -3.10484 -0.01020 0.01007 -3.10467 0.00586 -3.13912 0.00540 -3.13926 3.13183 -0.00609 -0.00039 -3.13831 -0.00037 -3.13863 3.13195 -0.00631 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000241 0.000057 0.005553 0.001528 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.958779e-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 1 1 2 2 3 3 4 5 5 6 6 7 8 9 9 9 10 10 10 11 13 12 14 4 11 12 7 11 8 12 13 14 13 15 16 14 17 18 1.8948 1.8121 1.8947 1.8121 2.4244 1.7611 1.7611 1.3787 1.338 1.3787 1.338 1.3615 1.3615 1.3656 1.0197 1.0156 1.3656 1.0156 1.0197 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-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 11 12 4 3 7 8 5 6 13 13 15 14 14 17 1 1 3 2 2 4 1 1 7 2 2 8 1 2 3 4 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 13 14 11 12 11 12 13 14 15 16 16 17 18 18 3 5 5 4 6 6 7 9 9 8 10 10 84.3071 84.3072 102.4996 102.503 115.6813 115.6809 112.8871 112.8869 117.5821 122.5509 119.8655 122.551 117.5827 119.8647 122.0354 111.8704 126.0758 122.0355 111.8708 126.075 115.2513 123.5739 121.1744 115.2515 123.5731 121.175 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 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 13 13 11 11 14 14 12 12 11 4 4 3 3 11 7 7 12 8 8 5 5 6 6 15 15 16 16 17 17 18 1 1 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 9 10 10 10 11 11 13 13 12 12 14 14 4 11 11 12 12 7 11 11 8 12 12 13 13 14 14 13 13 13 13 14 14 14 3 5 7 9 4 6 8 10 12 1 5 2 6 13 1 3 14 2 4 1 9 2 10 1 7 1 7 2 8 2 178.234 -0.2932 -0.0163 -179.7951 178.2333 -0.2843 -0.026 -179.8018 -101.1046 89.7526 -91.9385 89.7333 -91.9689 -0.5696 0.5493 -177.9059 -0.5706 0.5428 -177.9024 0.3157 -179.8997 0.3243 -179.8941 179.3763 -0.3899 -0.1642 -179.9304 -0.1732 -179.9361 179.3736 -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 = 0.0|-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 0 260.3429999999999 AuxInfo=1/0/N:13,14,11,12,9,10,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,7.2,8.2,9.2,10.2/rA:18SSSSN2N2N2N2NNC3C3C3C3HHHH/rB:;;s3;;;s5;s6;;;s1s3s5;s2s4s6;s1s7s9;s2s8s10;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.372303 0.000000 3.066967 4.251201 0.000000 4.250539 3.066935 2.041335 0.000000 2.581988 4.983782 2.710242 3.695155 0.000000 4.982182 2.582004 3.694701 2.710353 5.713779 0.000000 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104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74107 1.22730 0.97812 1.00713 1.09893 0.82363 1.79802 1.79614 1.80202 0.21036 0.21033 0.20948 0.70126 0.68016 0.75528 0.53901 0.42373 0.66823 0.74107 1.22730 0.97812 1.00713 1.09892 0.82370 1.79804 1.79613 1.80201 0.21036 0.21033 0.20948 0.70152 0.68001 0.75515 0.53988 0.42354 0.66757 0.74112 1.22722 0.97905 1.00624 1.08955 0.92209 1.79426 1.80142 1.80040 0.21044 0.21012 0.20971 0.66076 0.74302 0.73395 0.40041 0.60902 0.66898 0.74112 1.22722 0.97905 1.00624 1.08954 0.92210 1.79429 1.80135 1.80045 0.21044 0.21013 0.20970 0.66114 0.74199 0.73459 0.40161 0.60722 0.66969 1.15991 0.83013 0.90795 0.74321 0.87144 1.03715 0.97184 0.04202 0.15426 0.19270 1.15991 0.83013 0.90794 0.74321 0.87154 1.03573 0.97316 0.04271 0.15310 0.19319 1.15988 0.83020 0.90118 0.74299 1.02478 0.85050 1.01041 0.25100 0.03098 0.26039 1.15988 0.83020 0.90117 0.74297 1.02473 0.85061 1.01037 0.25131 0.03127 0.25977 1.15907 0.83134 0.82565 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AuxInfo=1/0/N:13,11,9,7,5,3,1;14,12,10,8,6,4,2/CRV:2*1.3,2.3,4.2,5.2,6.1/rA:18SSS1S1N2N2N2N2NNC3C3C3C3HHHH/rB:;;;;;s5;s6;;;s1s3s5;s2s4s6;s1s7s9;s2s8s10;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.190823 0.000000 3.198693 4.356352 0.000000 4.356561 3.198690 2.424426 0.000000 2.696102 5.599148 2.768886 4.048799 0.000000 5.599729 2.696102 4.049222 2.768887 6.328135 0.000000 2.691199 6.111935 3.992507 5.124803 1.378661 7.296483 0.000000 6.112491 2.691200 5.125150 3.992512 7.296459 1.378666 8.124179 0.000000 2.808177 6.391233 5.571637 6.563053 3.567999 8.207147 2.375642 8.697511 0.000000 6.391373 2.808167 6.563016 5.571635 8.206794 3.568004 8.697167 2.375647 8.632112 0.000000 1.894753 4.555029 1.761111 3.290526 1.337970 5.204229 2.299924 6.102030 3.847249 7.026386 0.000000 4.555322 1.894742 3.290603 1.761116 5.203916 1.337977 6.101760 2.299928 7.026486 3.847241 4.148153 0.000000 1.812126 5.574412 4.228465 5.330759 2.283530 7.101001 1.361523 7.724183 1.365638 7.971899 2.488514 5.926770 0.000000 5.574678 1.812126 5.330802 4.228464 7.100709 2.283529 7.723912 1.361520 7.971995 1.365639 5.926754 2.488507 7.152153 0.000000 3.727023 7.249245 6.233679 7.201862 3.907348 9.039085 2.555956 9.592939 1.019730 9.571510 4.474767 7.820764 2.048023 8.884871 0.000000 2.986635 6.347387 6.049012 6.986708 4.378349 8.336357 3.306395 8.670340 1.015587 8.349389 4.414959 7.209343 2.094958 7.836757 1.761441 0.000000 6.347257 2.986621 6.986478 6.049004 8.335808 4.378351 8.669782 3.306400 8.349150 1.015588 7.209031 4.414946 7.836421 2.094961 9.279939 7.976705 0.000000 7.249520 3.727020 7.201958 6.233693 9.038870 3.907370 9.592734 2.555976 9.571635 1.019730 7.820799 4.474776 8.884908 2.048031 10.524341 9.280290 1.761436 0.000000 0.7681581 0.2364933 0.1958988 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= 163 163 163 163 163 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 5886 NPrTT= 28268 LenC2= 4805 LenP2D= 14436. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 4.01D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 160 160 160 160 160 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -2074.28294156816 -2073.84977147710 0.433170091061 -2074.44958795449 -0.599816477384 -2074.42201153234 0.027576422145 -2074.53050615974 -0.108494627402 -2074.53196334824 -0.001457188495 -2074.53265081438 -0.000687466140 -2074.53268342066 -0.000032606279 -2074.53269263914 -0.000009218480 -2074.53279961090 -0.000106971760 -2074.53279904277 0.000000568127 -2074.53279959179 -0.000000549019 -2074.53279994134 -0.000000349552 -2074.53279999437 -0.000000053029 -2074.53279999972 -0.000000005348 -2074.53279999995 -0.000000000227 -2074.53279999995 -0.000000000005 -2074.53279999996 -0.000000000010 -2074.53280000 18 2.069677950586e+03 -7.535977000383e+03 2.078815321583e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772921. IVT= 117946 IEndB= 117946 NGot= 939524096 MDV= 806715956 LenX= 806715956 LenY= 806683115 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.11662616e-03 -3.63332644e+00 8.33175680e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 16 7 7 7 7 7 7 6 6 6 6 1 1 1 1 -0.018362167 -0.026288411 -0.030718022 0.018399318 -0.026091789 0.030835696 0.038282974 0.028588613 -0.075360776 -0.038353226 0.028792206 0.075247127 -0.006081162 0.033702713 0.010021464 0.005983654 0.033652914 -0.010187469 0.029073760 -0.037094667 0.008250868 -0.028977271 -0.037132171 -0.008134202 0.008868274 0.003188411 -0.000709626 -0.008906729 0.003234827 0.000712872 0.016467563 -0.008679280 0.012205155 -0.016430597 -0.008798132 -0.012139083 -0.000829055 0.011708278 0.011740804 0.000820315 0.011564188 -0.011771197 0.002472941 0.001704542 0.006907074 -0.004220557 -0.006880310 -0.006310298 0.004237487 -0.006837925 0.006331854 -0.002445524 0.001665992 -0.006922240 0.075360776 0.023184937 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2074.57939484871 -2074.57942603155 -0.000031182831 -2074.57942032954 0.000005702002 -2074.57942697370 -0.000006644159 -2074.57942701454 -0.000000040835 -2074.57942709871 -0.000000084169 -2074.57942709942 -0.000000000718 -2074.57942709967 -0.000000000245 -2074.57942709966 0.000000000005 -2074.57942709964 0.000000000025 -2074.57942710 10 2.068351421552e+03 -7.426889367081e+03 2.025414677617e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772921. IVT= 117946 IEndB= 117946 NGot= 939524096 MDV= 806715956 LenX= 806715956 LenY= 806683115 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.140745 -88.140743 -88.119440 -88.119439 -14.064569 -14.064569 -14.058262 -14.058260 -14.044670 -14.044670 -10.029835 -10.029834 -9.993152 -9.993150 -7.741635 -7.741629 -7.718454 -7.718450 -5.762971 -5.762965 -5.759790 -5.759788 -5.753003 -5.752994 -5.741939 -5.741934 -5.738533 -5.738527 -5.726418 -5.726416 -0.973277 -0.973253 -0.890976 -0.890918 -0.779270 -0.770378 -0.743892 -0.743332 -0.700931 -0.665816 -0.589951 -0.585728 -0.556390 -0.550834 -0.506932 -0.505840 -0.467143 -0.448540 -0.417553 -0.413412 -0.399264 -0.394095 -0.390853 -0.369773 -0.346498 -0.335430 -0.303109 -0.277017 -0.273540 -0.271439 -0.267542 -0.237435 -0.235581 -0.232591 -0.226317 -0.220840 -0.213297 -0.147779 -0.074415 -0.058924 -0.054465 -0.050025 -0.020932 -0.014789 -0.008959 -0.001047 0.025741 0.026900 0.068004 0.071481 0.092724 0.094820 0.166427 0.170512 0.173584 0.177722 0.234823 0.238268 0.266885 0.267359 0.279806 0.291962 0.302809 0.308374 0.313954 0.324839 0.326282 0.355590 0.365071 0.387734 0.398497 0.420250 0.427333 0.437138 0.450970 0.459591 0.461470 0.467748 0.474704 0.477815 0.485097 0.487079 0.498116 0.521423 0.523333 0.539521 0.539603 0.554827 0.564736 0.576081 0.576645 0.588365 0.598134 0.613785 0.624765 0.629925 0.658148 0.671276 0.679648 0.708591 0.717617 0.763666 0.792426 0.800431 0.822161 0.857848 0.860739 0.867989 0.890827 0.891223 0.910986 0.914831 1.033381 1.036510 1.229539 1.253404 1.329723 1.336201 1.424874 1.425052 5.032648 5.064079 5.075381 5.076461 5.089450 5.097676 5.122213 5.126799 5.140069 5.155229 5.191446 5.193770 7.268075 7.287964 7.433182 7.440243 22.361372 22.362136 22.402677 22.411418 31.383790 31.393799 31.418095 31.420811 31.495898 31.498361 191.497550 191.516309 191.688329 191.690784 121.096002 121.096007 121.096320 121.096337 22.046387 22.046406 22.046954 22.047145 22.047312 22.047318 15.956714 15.956745 15.955293 15.955516 18.392839 18.392864 18.395369 18.395351 17.455848 17.455998 17.459969 17.460023 17.471111 17.471365 17.455776 17.456199 17.460939 17.461194 17.477203 17.477260 1.940563 1.940763 1.985767 1.986357 2.077599 2.104637 2.260563 2.269388 2.332729 2.378449 1.929352 1.960549 1.609383 1.638983 1.739236 1.756047 1.797561 1.930031 1.325162 1.275247 1.773708 1.982618 1.993935 2.055240 1.557647 1.512794 1.816451 1.870610 1.927469 1.826828 1.891868 2.142035 1.936796 2.107342 2.058710 2.017277 1.836250 2.336652 1.979479 2.162310 2.109596 2.121388 2.156938 2.235873 2.606967 2.632468 1.826464 1.798163 2.156029 2.202113 1.551021 1.636641 1.340520 2.413680 2.403088 1.521615 1.599695 1.585570 1.466349 1.402881 1.771030 1.967374 2.002173 1.643676 1.716205 1.848397 1.645353 2.013084 2.155414 2.452607 2.759767 2.819960 3.050824 2.814839 2.999949 2.726188 2.530197 2.125123 2.867349 2.182117 2.447024 2.479788 2.798745 2.339079 2.281273 2.391405 2.179822 2.225524 2.097836 1.934793 2.154708 2.246483 2.164794 2.455431 2.575474 2.541314 2.708526 2.381709 2.362696 2.571288 2.701656 2.849661 2.686523 2.776418 2.675626 2.803620 2.740277 3.069129 2.418557 3.122692 3.008389 2.842273 2.615199 2.622711 3.905119 3.922868 3.538267 3.561377 3.942269 3.948249 13.855509 13.871621 13.883441 13.848101 13.869746 13.863494 13.844356 13.876555 13.891949 13.866410 13.869095 13.844471 29.689967 29.687554 29.781535 29.761301 57.399338 57.398804 57.401817 57.402063 80.092655 80.090139 80.073285 80.075392 80.046384 80.045556 495.069326 495.093549 495.280718 495.287796 2.068351421552D+03 PT1156S 2017-11-23T03:18:23.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S S S S N N N N N N C C C C H H H H 0.329806 0.329731 0.192233 0.192123 0.089397 0.089374 -0.062328 -0.062286 -0.535871 -0.535744 -0.527776 -0.527695 -0.156112 -0.156178 0.340940 0.329829 0.329715 0.340843 0.00000 -14.06457 -14.05826 -14.05826 -14.04467 -14.04467 -10.02984 -10.02983 -9.99315 -9.99315 -7.74163 -7.74163 -7.71845 -7.71845 -5.76297 -5.76297 -5.75979 -5.75979 -5.75300 -5.75299 -5.74194 -5.74193 -5.73853 -5.73853 -5.72642 -5.72642 -0.97328 -0.97325 -0.89098 -0.89092 -0.77927 -0.77038 -0.74389 -0.74333 -0.70093 -0.66582 -0.58995 -0.58573 -0.55639 -0.55083 -0.50693 -0.50584 -0.46714 -0.44854 -0.41755 -0.41341 -0.39926 -0.39410 -0.39085 -0.36977 -0.34650 -0.33543 -0.30311 -0.27702 -0.27354 -0.27144 -0.26754 -0.23743 -0.23558 -0.23259 -0.22632 -0.22084 -0.21330 -0.14778 -0.07441 -0.05892 -0.05447 -0.05003 -0.02093 -0.01479 -0.00896 -0.00105 0.02574 0.02690 0.06800 0.07148 0.09272 0.09482 0.16643 0.17051 0.17358 0.17772 0.23482 0.23827 0.26688 0.26736 0.27981 0.29196 0.30281 0.30837 0.31395 0.32484 0.32628 0.35559 0.36507 0.38773 0.39850 0.42025 0.42733 0.43714 0.45097 0.45959 0.46147 0.46775 0.47470 0.47781 0.48510 0.48708 0.49812 0.52142 0.52333 0.53952 0.53960 0.55483 0.56474 0.57608 0.57664 0.58836 0.59813 0.61378 0.62477 0.62993 0.65815 0.67128 0.67965 0.70859 0.71762 0.76367 0.79243 0.80043 0.82216 0.85785 0.86074 0.86799 0.89083 0.89122 0.91099 0.91483 1.03338 1.03651 1.22954 1.25340 1.32972 1.33620 1.42487 1.42505 5.03265 5.06408 5.07538 5.07646 5.08945 5.09768 5.12221 5.12680 5.14007 5.15523 5.19145 5.19377 7.26808 7.28796 7.43318 7.44024 22.36137 22.36214 22.40268 22.41142 31.38379 31.39380 31.41809 31.42081 31.49590 31.49836 191.49755 191.51631 191.68833 191.69078 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.14074 -88.14074 -88.11944 -88.11944 -14.06457 -14.06457 -14.05826 -14.05826 -14.04467 -14.04467 -10.02984 -10.02983 -9.99315 -9.99315 -7.74163 -7.74163 -7.71845 -7.71845 -5.76297 -5.76297 -5.75979 -5.75979 -5.75300 -5.75299 -5.74194 -5.74193 -5.73853 -5.73853 -5.72642 -5.72642 -0.97328 -0.97325 -0.89098 -0.89092 -0.77927 -0.77038 -0.74389 -0.74333 -0.70093 -0.66582 -0.58995 -0.58573 -0.55639 -0.55083 -0.50693 -0.50584 -0.46714 -0.44854 -0.41755 -0.41341 -0.39926 -0.39410 -0.39085 -0.36977 -0.34650 -0.33543 -0.30311 -0.27702 -0.27354 -0.27144 -0.26754 -0.23743 -0.23558 -0.23259 -0.22632 -0.22084 -0.21330 -0.14778 -0.07441 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0.14511 -0.00483 0.03054 0.14487 0.19179 0.02068 0.00113 0.02457 -0.07304 0.11765 -0.22582 -0.02344 -0.68968 0.84492 -0.93334 0.08033 1.41814 1.18999 0.08560 0.35497 -0.70688 -0.44524 -0.87245 0.40100 0.82087 0.56534 -0.11942 -0.19766 0.15450 -0.09507 0.02710 0.51713 0.53177 -0.34457 0.33624 0.01631 0.02856 0.02670 -0.02044 0.01303 0.02539 -0.00687 0.02151 -0.01245 0.01819 0.04062 -0.01917 -0.06216 -0.08451 -0.01101 -0.03547 -0.01910 0.01766 -0.01725 -0.01997 -0.02356 -0.02091 0.00371 0.00667 -0.01146 0.01149 -0.01250 -0.01703 -0.00644 0.00246 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74111 1.22724 0.97898 1.00679 1.10096 0.83736 1.79460 1.79504 1.80421 0.21105 0.21091 0.20988 0.65456 0.66008 0.77307 0.46300 0.47815 0.78396 0.74111 1.22724 0.97898 1.00679 1.10096 0.83736 1.79461 1.79504 1.80421 0.21105 0.21091 0.20988 0.65469 0.65995 0.77307 0.46338 0.47773 0.78399 0.74117 1.22715 0.98015 1.00648 1.10119 0.91365 1.79464 1.80332 1.79349 0.21156 0.21028 0.21273 0.64743 0.76025 0.61520 0.47056 0.69000 0.64892 0.74117 1.22715 0.98015 1.00648 1.10119 0.91365 1.79468 1.80324 1.79354 0.21156 0.21030 0.21272 0.64793 0.75912 0.61583 0.47172 0.68803 0.64973 1.16006 0.83002 0.91683 0.77049 0.88059 1.07871 0.86893 0.00242 0.20455 0.21906 1.16006 0.83002 0.91683 0.77050 0.88095 1.07778 0.86950 0.00281 0.20378 0.21945 1.15998 0.83012 0.90738 0.75897 1.04874 0.83921 0.96445 0.25005 0.02355 0.29220 1.15998 0.83012 0.90738 0.75897 1.04903 0.83886 0.96451 0.25029 0.02341 0.29210 1.15903 0.83140 0.82055 0.71923 1.02063 0.97381 1.16348 0.24357 0.17499 0.45262 1.15903 0.83140 0.82055 0.71923 1.02074 0.97378 1.16339 0.24364 0.17511 0.45242 1.17465 0.81403 0.78245 0.63401 0.87204 0.79290 0.85343 0.05039 0.22060 0.26174 1.17465 0.81403 0.78245 0.63401 0.87187 0.79334 0.85316 0.05069 0.22012 0.26193 1.17459 0.81416 0.79038 0.40138 0.84057 0.87171 0.80502 0.17352 0.01096 0.22845 1.17459 0.81416 0.79038 0.40138 0.84053 0.87171 0.80507 0.17379 0.01074 0.22839 0.48204 0.16794 0.48791 0.17036 0.48791 0.17036 0.48204 0.16794 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S S S S N N N N N N C C C C H H H H 0.269028 0.269037 0.171805 0.171815 0.068346 0.068333 -0.074647 -0.074646 -0.559304 -0.559305 -0.456248 -0.456249 -0.110741 -0.110739 0.350018 0.341738 0.341739 0.350018 0.00000 4.54197348e-03 -4.17542224e+00 8.32678698e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0115 -10.6129 0.0212 10.6129 -95.2114 -95.4638 -112.8432 -0.0108 -2.5292 -0.0354 5.9614 5.7090 -11.6704 -0.0108 -2.5292 -0.0354 0.5062 -116.6981 0.1470 -0.4122 -210.8085 0.4785 -0.0166 -5.5168 0.2238 -11.2080 -4532.1177 -1279.6289 -408.3359 -2.3010 194.7347 -0.6753 0.8838 146.4219 1.2838 -736.0871 -954.7063 -317.0588 -0.3096 48.1053 -0.5442 0 -2074.5794271 3.823E-9 1.149E-4 4.432159,4.2445137,-8.6766728,-0.0080574,-1.880391,-0.0263229 C01 [X(C4H4N6S4)] 0.004542 -4.1754222 0.0083268 @ 0.000055876 -0.000154025 0.000034301 -0.000050665 -0.000156177 -0.000043522 0.000051604 -0.000099961 -0.000016378 -0.000051552 -0.000099674 0.000017544 -0.000251961 -0.000148228 -0.000109233 0.000255800 -0.000148645 0.000102770 0.000091779 0.000027464 0.000032463 -0.000089300 0.000027088 -0.000036555 0.000008565 -0.000007602 0.000041924 -0.000008437 -0.000007773 -0.000042414 0.000139447 0.000380238 0.000134241 -0.000146094 0.000382232 -0.000125067 -0.000107493 0.000030569 -0.000093267 0.000102694 0.000032805 0.000103634 0.000004276 -0.000021036 0.000017957 0.000003834 -0.000008176 -0.000016812 -0.000003668 -0.000008226 0.000016100 -0.000004705 -0.000020874 -0.000017686 260.3429999999999 AuxInfo=1/0/N:13,11,9,7,5,3,1;14,12,10,8,6,4,2/CRV:2*1.3,2.3,4.2,5.2,6.1/rA:18SSS1S1N2N2N2N2NNC3C3C3C3HHHH/rB:;;;;;s5;s6;;;s1s3s5;s2s4s6;s1s7s9;s2s8s10;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000216008 EM64L-G09RevD.01 23-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C4H4N6S4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 260.3429999999999 0 1 AuxInfo=1/0/N:13,11,9,7,5,3,1;14,12,10,8,6,4,2/CRV:2*1.3,2.3,4.2,5.2,6.1/rA:18SSS1S1N2N2N2N2NNC3C3C3C3HHHH/rB:;;;;;s5;s6;;;s1s3s5;s2s4s6;s1s7s9;s2s8s10;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14511.inp" -scrdir="/scratch/" chk=000216008-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000216008 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 32 32 32 14 14 14 14 14 14 12 12 12 12 1 1 1 1 31.9720718 31.9720718 31.9720718 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 2 2 0 0 0 0 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 (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| 0.000401 0.000117 0.052735 0.025211 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.223363e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1258.5437826687 180 400 180 67 67 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.3429999999999 AuxInfo=1/0/N:13,11,9,7,5,3,1;14,12,10,8,6,4,2/CRV:2*1.3,2.3,4.2,5.2,6.1/rA:18SSS1S1N2N2N2N2NNC3C3C3C3HHHH/rB:;;;;;s5;s6;;;s1s3s5;s2s4s6;s1s7s9;s2s8s10;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.190823 0.000000 3.198694 4.356351 0.000000 4.356561 3.198690 2.424425 0.000000 2.696103 5.599148 2.768886 4.048800 0.000000 5.599729 2.696102 4.049222 2.768887 6.328136 0.000000 2.691200 6.111934 3.992507 5.124802 1.378661 7.296483 0.000000 6.112491 2.691200 5.125150 3.992512 7.296460 1.378666 8.124179 0.000000 2.808178 6.391233 5.571638 6.563053 3.567999 8.207147 2.375642 8.697511 0.000000 6.391373 2.808168 6.563016 5.571635 8.206795 3.568004 8.697167 2.375647 8.632112 0.000000 1.894753 4.555029 1.761111 3.290526 1.337971 5.204229 2.299924 6.102030 3.847249 7.026386 0.000000 4.555322 1.894741 3.290603 1.761117 5.203917 1.337976 6.101760 2.299928 7.026486 3.847241 4.148153 0.000000 1.812127 5.574412 4.228466 5.330759 2.283530 7.101002 1.361523 7.724184 1.365638 7.971899 2.488514 5.926770 0.000000 5.574678 1.812126 5.330802 4.228465 7.100710 2.283529 7.723913 1.361521 7.971995 1.365638 5.926754 2.488507 7.152154 0.000000 3.727023 7.249245 6.233679 7.201861 3.907347 9.039085 2.555955 9.592939 1.019730 9.571511 4.474767 7.820764 2.048023 8.884871 0.000000 2.986635 6.347387 6.049012 6.986708 4.378349 8.336357 3.306395 8.670341 1.015586 8.349390 4.414959 7.209344 2.094958 7.836758 1.761441 0.000000 6.347257 2.986621 6.986478 6.049005 8.335809 4.378351 8.669782 3.306401 8.349150 1.015589 7.209031 4.414946 7.836421 2.094961 9.279939 7.976705 0.000000 7.249519 3.727020 7.201957 6.233693 9.038871 3.907370 9.592734 2.555975 9.571635 1.019730 7.820798 4.474776 8.884908 2.048030 10.524341 9.280290 1.761437 0.000000 C4H4N6S4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.3429999999999 AuxInfo=1/0/N:13,11,9,7,5,3,1;14,12,10,8,6,4,2/CRV:2*1.3,2.3,4.2,5.2,6.1/rA:18SSS1S1N2N2N2N2NNC3C3C3C3HHHH/rB:;;;;;s5;s6;;;s1s3s5;s2s4s6;s1s7s9;s2s8s10;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 0.7681579 0.2364932 0.1958988 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= 5886 NPrTT= 28268 LenC2= 4805 LenP2D= 14436. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 4.01D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 159 160 160 160 160 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -2074.34700301291 -2073.69568672539 0.651316287513 -2074.19335075856 -0.497664033163 -2074.52944640916 -0.336095650601 -2074.55857316172 -0.029126752564 -2074.57610512405 -0.017531962323 -2074.57893079343 -0.002825669384 -2074.57920412930 -0.000273335875 -2074.57933404694 -0.000129917634 -2074.57933617922 -0.000002132278 -2074.57943380629 -0.000097627074 -2074.57943318855 0.000000617742 -2074.57943358874 -0.000000400188 -2074.57943408465 -0.000000495912 -2074.57943410812 -0.000000023471 -2074.57943410827 -0.000000000152 -2074.57943410843 -0.000000000156 -2074.57943410846 -0.000000000029 -2074.57943410840 0.000000000060 -2074.57943411 19 2.068351214163e+03 -7.426888695042e+03 2.025414264103e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773209. IVT= 118234 IEndB= 118234 NGot= 939524096 MDV= 806715668 LenX= 806715668 LenY= 806682827 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= 16290 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135660757. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 1.33D-14 1.75D-09 XBig12= 2.66D+03 4.86D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.33D-14 1.75D-09 XBig12= 1.25D+03 1.26D+01. 54 vectors produced by pass 2 Test12= 1.33D-14 1.75D-09 XBig12= 1.83D+01 5.33D-01. 54 vectors produced by pass 3 Test12= 1.33D-14 1.75D-09 XBig12= 4.55D-02 2.32D-02. 51 vectors produced by pass 4 Test12= 1.33D-14 1.75D-09 XBig12= 4.18D-05 7.05D-04. 25 vectors produced by pass 5 Test12= 1.33D-14 1.75D-09 XBig12= 6.63D-09 7.49D-06. 3 vectors produced by pass 6 Test12= 1.33D-14 1.75D-09 XBig12= 2.04D-12 1.59D-07. 1 vectors produced by pass 7 Test12= 1.33D-14 1.75D-09 XBig12= 1.12D-15 3.46D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 296 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 334.190 0.003 180.397 -17.394 0.003 91.791 925.508 0.011 467.214 -62.816 0.016 212.032 (Enter /mnt/data/applications/G09/g09/l716.exe) PT668.700S 2017-11-23T03:22:45.000+01:00 -88.14075 -88.14075 -88.11945 -88.11945 -14.06457 -14.06457 -14.05826 -14.05826 -14.04467 -14.04467 -10.02984 -10.02984 -9.99315 -9.99315 -7.74164 -7.74163 -7.71847 -7.71846 -5.76297 -5.76297 -5.75979 -5.75979 -5.75301 -5.75300 -5.74195 -5.74195 -5.73854 -5.73854 -5.72643 -5.72643 -0.97328 -0.97325 -0.89098 -0.89092 -0.77927 -0.77038 -0.74389 -0.74333 -0.70093 -0.66582 -0.58995 -0.58573 -0.55639 -0.55083 -0.50693 -0.50584 -0.46714 -0.44854 -0.41756 -0.41341 -0.39927 -0.39410 -0.39085 -0.36978 -0.34650 -0.33543 -0.30311 -0.27702 -0.27354 -0.27144 -0.26754 -0.23744 -0.23558 -0.23259 -0.22632 -0.22085 -0.21330 -0.14778 -0.07442 -0.05893 -0.05446 -0.05002 -0.02093 -0.01479 -0.00896 -0.00105 0.02574 0.02690 0.06800 0.07147 0.09272 0.09482 0.16640 0.17050 0.17358 0.17771 0.23481 0.23826 0.26684 0.26731 0.27979 0.29195 0.30281 0.30838 0.31397 0.32482 0.32629 0.35559 0.36505 0.38772 0.39850 0.42024 0.42733 0.43714 0.45097 0.45959 0.46147 0.46775 0.47471 0.47781 0.48509 0.48708 0.49811 0.52141 0.52334 0.53952 0.53960 0.55483 0.56474 0.57610 0.57665 0.58836 0.59813 0.61379 0.62476 0.62993 0.65812 0.67128 0.67965 0.70859 0.71762 0.76366 0.79243 0.80044 0.82217 0.85782 0.86073 0.86797 0.89082 0.89122 0.91097 0.91482 1.03338 1.03650 1.22952 1.25340 1.32970 1.33618 1.42487 1.42506 5.03264 5.06408 5.07538 5.07646 5.08945 5.09767 5.12221 5.12680 5.14006 5.15522 5.19144 5.19376 7.26807 7.28796 7.43317 7.44023 22.36137 22.36214 22.40268 22.41142 31.38379 31.39380 31.41809 31.42081 31.49590 31.49836 191.49754 191.51630 191.68832 191.69078 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S S S S N N N N N N C C C C H H H H 0.269077 0.269085 0.171792 0.171804 0.068341 0.068327 -0.074623 -0.074620 -0.559304 -0.559305 -0.456249 -0.456247 -0.110795 -0.110796 0.350017 0.341739 0.341739 0.350017 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S S S S N N N N N N C C C C 0.269077 0.269085 0.171792 0.171804 0.068341 0.068327 -0.074623 -0.074620 0.132452 0.132451 -0.456249 -0.456247 -0.110795 -0.110796 0.00000 3.92710945e-04 4.17546369e+00 3.53539023e-04 3.34190119e+02 2.52508803e-03 1.80397045e+02 -1.73940922e+01 3.30039326e-03 9.17908809e+01 0.0025 0.0025 0.0030 4.0770 6.0664 6.9098 19.0098 31.3871 37.9394 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 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 18.9034 31.2739 37.9256 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