Gaussian 09 GINC-KIMIK2066 CBGUSER 000138461 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 188.0965999999999 0 1 AuxInfo=1/0/N:13,14,11,12,7,8,9,10,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1,14.1/rA:18O1O1O1O1NNC3C3C3C3C3C3C3C3HHHH/rB:;;;;s3s4s5;;s7;s1s5s7;s2s5s8;s7;s8;s11;s12s13;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13035.inp" -scrdir="/scratch/" chk=000138461.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000138461 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 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 2 3 4 5 5 5 7 7 7 8 8 11 11 12 12 13 13 14 9 10 6 6 6 9 10 8 9 11 10 12 13 15 14 16 14 17 18 1.2157 1.2156 1.2326 1.2327 1.3826 1.3706 1.3708 1.3937 1.4675 1.3792 1.4673 1.3794 1.3979 1.0836 1.3979 1.0836 1.4106 1.087 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 3 3 4 8 8 9 7 7 10 1 1 5 2 2 5 7 7 13 8 8 14 11 11 14 12 12 13 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 9 10 10 4 5 5 9 11 11 10 12 12 5 7 7 5 8 8 13 15 15 14 16 16 14 17 17 13 18 18 122.3513 122.3586 115.29 130.1068 114.9413 114.9518 108.3049 121.9126 129.7825 108.3193 121.9 129.7807 131.1832 124.7703 104.0464 131.1679 124.7927 104.0393 117.0715 121.9931 120.9354 117.0612 121.994 120.9448 121.0159 119.6346 119.3495 121.0388 119.6224 119.3388 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 9 9 10 10 6 6 10 10 6 6 9 9 9 9 11 11 8 8 11 11 8 8 9 9 7 7 12 12 7 7 10 10 7 7 15 15 8 8 16 16 11 11 17 17 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 3 4 3 4 1 7 1 7 2 8 2 8 10 12 10 12 1 5 1 5 13 15 13 15 2 5 2 5 14 16 14 16 14 17 14 17 13 18 13 18 12 18 12 18 0.0028 -179.9397 179.9246 -0.0178 0.0302 179.9242 -179.8968 -0.0028 -0.005 -179.929 179.922 -0.002 -0.0082 -179.9683 179.9552 -0.0049 179.9097 0.0068 -0.0499 -179.9528 0.0057 -179.9876 179.9605 -0.0328 -179.924 0.0063 0.0319 179.9622 0.0083 179.9876 -179.9424 0.0369 -0.0104 -179.9942 179.983 -0.0008 -0.0129 179.99 -179.9925 0.0104 0.0145 -179.9885 179.9984 -0.0046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 103 108 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= 4278 NPrTT= 22884 LenC2= 3975 LenP2D= 14257. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 6.53D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01525 0.01542 0.01603 0.01701 0.01874 0.01904 0.01992 0.02015 0.02024 0.02061 0.02085 0.02238 0.02246 0.02263 0.10915 0.15732 0.16000 0.16000 0.16004 0.19477 0.22000 0.22662 0.24529 0.25000 0.25000 0.25000 0.25000 0.25411 0.27275 0.33210 0.34240 0.35153 0.35163 0.35563 0.35630 0.40307 0.40929 0.42927 0.44991 0.46248 0.48079 0.49194 0.49627 0.51294 0.81059 0.89989 0.93575 0.97324 RFO step: Lambda=-2.80955456D-05 EMin= 1.52496009D-02 1 2 3 0.00190066 0.00000331 0.00000000 0.00000231 0.00000117 0.00000117 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 A27 A28 A29 A30 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2.34911 2.34909 2.40874 2.40874 2.79085 2.78260 2.78273 2.66962 2.81844 2.65422 2.81842 2.65421 2.67868 2.06756 2.67868 2.06756 2.68139 2.06915 2.06914 2.16376 2.16366 1.95576 2.22604 2.02862 2.02853 1.92324 2.12100 2.23894 1.92323 2.12100 2.23895 2.22820 2.24370 1.81128 2.22813 2.24379 1.81126 2.04934 2.10705 2.12680 2.04934 2.10706 2.12679 2.11285 2.08797 2.08236 2.11284 2.08798 2.08236 -0.00020 3.14114 3.14150 -0.00034 0.00086 3.14037 -3.14083 -0.00132 -0.00059 -3.14047 3.14110 0.00122 -0.00018 3.14149 3.14147 -0.00004 3.14038 0.00089 -0.00127 -3.14076 0.00010 3.14159 -3.14142 0.00007 -3.14047 -0.00062 0.00104 3.14089 -0.00001 3.14155 -3.14152 0.00005 -0.00011 3.14155 3.14159 0.00006 0.00001 3.14158 -3.14155 0.00002 0.00005 -3.14152 3.14158 0.00001 -0.00154 -0.00154 -0.00152 -0.00152 -0.00183 0.00021 0.00020 0.00021 0.00004 0.00010 0.00004 0.00010 -0.00004 0.00007 -0.00004 0.00007 0.00057 -0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00116 -0.00059 -0.00056 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00007 0.00008 0.00000 -0.00006 0.00006 0.00000 0.00005 0.00003 -0.00008 0.00005 0.00003 -0.00008 -0.00005 -0.00001 0.00006 -0.00005 -0.00001 0.00006 -0.00001 0.00002 -0.00002 0.00001 -0.00004 0.00006 -0.00003 0.00006 0.00002 -0.00005 0.00002 -0.00006 0.00001 0.00000 0.00001 0.00000 0.00005 -0.00004 0.00005 -0.00004 -0.00001 0.00000 -0.00001 0.00000 -0.00005 0.00003 -0.00004 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00202 -0.00201 -0.00206 -0.00206 -0.00360 0.00088 0.00086 0.00005 -0.00035 0.00009 -0.00035 0.00010 -0.00024 0.00007 -0.00024 0.00007 0.00114 -0.00012 -0.00011 0.00021 0.00034 -0.00054 0.00338 -0.00175 -0.00163 0.00015 -0.00012 -0.00002 0.00015 -0.00013 -0.00003 -0.00007 -0.00004 0.00012 -0.00001 -0.00010 0.00012 0.00041 0.00010 -0.00051 0.00041 0.00010 -0.00051 -0.00029 -0.00005 0.00034 -0.00028 -0.00005 0.00033 0.00011 0.00016 -0.00025 -0.00019 -0.00236 0.00325 -0.00204 0.00357 0.00170 -0.00306 0.00138 -0.00338 0.00034 0.00013 0.00031 0.00009 0.00335 -0.00234 0.00338 -0.00230 -0.00030 -0.00002 -0.00034 -0.00006 -0.00302 0.00180 -0.00278 0.00204 0.00013 0.00010 -0.00013 -0.00016 0.00028 0.00015 0.00000 -0.00013 -0.00014 -0.00004 -0.00011 -0.00001 -0.00007 -0.00017 0.00006 -0.00004 -0.00202 -0.00201 -0.00206 -0.00206 -0.00360 0.00088 0.00086 0.00005 -0.00035 0.00009 -0.00035 0.00010 -0.00024 0.00007 -0.00024 0.00007 0.00114 -0.00012 -0.00011 0.00021 0.00034 -0.00054 0.00338 -0.00175 -0.00163 0.00015 -0.00012 -0.00002 0.00015 -0.00013 -0.00003 -0.00008 -0.00005 0.00012 -0.00002 -0.00011 0.00012 0.00041 0.00010 -0.00051 0.00041 0.00010 -0.00051 -0.00029 -0.00005 0.00034 -0.00028 -0.00005 0.00033 0.00011 0.00016 -0.00025 -0.00020 -0.00236 0.00325 -0.00204 0.00357 0.00170 -0.00306 0.00138 -0.00338 0.00034 0.00013 0.00031 0.00009 0.00335 -0.00234 0.00338 -0.00230 -0.00030 -0.00002 -0.00034 -0.00006 -0.00302 0.00180 -0.00278 0.00204 0.00013 0.00010 -0.00013 -0.00016 0.00028 0.00015 0.00000 -0.00013 -0.00014 -0.00004 -0.00011 -0.00001 -0.00007 -0.00017 0.00006 -0.00004 2.34709 2.34707 2.40668 2.40668 2.78725 2.78348 2.78359 2.66967 2.81809 2.65431 2.81807 2.65431 2.67844 2.06763 2.67844 2.06763 2.68252 2.06903 2.06903 2.16397 2.16400 1.95522 2.22942 2.02686 2.02690 1.92339 2.12088 2.23892 1.92339 2.12088 2.23892 2.22812 2.24366 1.81140 2.22812 2.24368 1.81138 2.04975 2.10715 2.12629 2.04975 2.10715 2.12628 2.11256 2.08793 2.08270 2.11256 2.08793 2.08270 -0.00009 3.14130 3.14125 -0.00054 -0.00150 -3.13956 3.14031 0.00225 0.00111 3.13966 -3.14071 -0.00216 0.00017 -3.14157 -3.14140 0.00005 -3.13946 -0.00144 0.00211 3.14012 -0.00020 3.14157 3.14143 0.00001 3.13970 0.00119 -0.00175 -3.14026 0.00011 -3.14154 3.14154 -0.00011 0.00018 -3.14148 3.14159 -0.00007 -0.00013 3.14154 3.14152 0.00001 -0.00002 3.14150 -3.14154 -0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001833 0.000405 0.006730 0.001901 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.404770e-05 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 2 3 4 5 5 5 7 7 7 8 8 11 11 12 12 13 13 14 9 10 6 6 6 9 10 8 9 11 10 12 13 15 14 16 14 17 18 1.2431 1.2431 1.2747 1.2747 1.4769 1.4725 1.4726 1.4127 1.4915 1.4046 1.4914 1.4045 1.4175 1.0941 1.4175 1.0941 1.4189 1.0949 1.0949 -DE/DX = -0.0015|-DE/DX = -0.0015|-DE/DX = -0.0015|-DE/DX = -0.0015|-DE/DX = -0.0018|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0006|-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 6 6 9 3 3 4 8 8 9 7 7 10 1 1 5 2 2 5 7 7 13 8 8 14 11 11 14 12 12 13 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 9 10 10 4 5 5 9 11 11 10 12 12 5 7 7 5 8 8 13 15 15 14 16 16 14 17 17 13 18 18 123.9744 123.9687 112.0568 127.5427 116.2312 116.2261 110.1937 121.5244 128.2819 110.1932 121.5246 128.2822 127.6665 128.5547 103.7787 127.6626 128.5598 103.7775 117.4183 120.7253 121.8564 117.4186 120.7254 121.8559 121.0574 119.6321 119.3105 121.0567 119.6326 119.3107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0012|-DE/DX = -0.0006|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 9 9 10 10 6 6 10 10 6 6 9 9 9 9 11 11 8 8 11 11 8 8 9 9 7 7 12 12 7 7 10 10 7 7 15 15 8 8 16 16 11 11 17 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 3 4 3 4 1 7 1 7 2 8 2 8 10 12 10 12 1 5 1 5 13 15 13 15 2 5 2 5 14 16 14 16 14 17 14 17 13 18 13 18 12 18 12 -0.0117 179.9743 179.9944 -0.0196 0.0491 -180.0701 180.0436 -0.0756 -0.034 180.0644 -180.0285 0.0699 -0.0102 -180.0058 -180.0069 -0.0025 -180.0694 0.0512 -0.073 180.0476 0.0058 180.0 180.0098 0.004 180.0642 -0.0354 0.0594 -180.0402 -0.0009 -180.0025 180.0044 0.0028 -0.0061 -180.0025 179.9998 0.0034 0.0006 179.9995 180.0022 0.0011 0.003 180.0041 -180.0006 -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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.0965999999999 AuxInfo=1/0/N:13,14,11,12,7,8,9,10,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1,14.1/rA:18O1O1O1O1NNC3C3C3C3C3C3C3C3HHHH/rB:;;;;s3s4s5;;s7;s1s5s7;s2s5s8;s7;s8;s11;s12s13;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.647400 0.000000 2.589257 4.134376 0.000000 4.134458 2.589574 2.235300 0.000000 2.356036 2.356003 2.206406 2.206599 0.000000 2.921931 2.921969 1.232616 1.232694 1.382601 0.000000 2.380421 3.484784 4.050936 4.419022 2.237942 3.577790 0.000000 3.484721 2.380426 4.418730 4.051193 2.237878 3.577750 1.393700 0.000000 1.215732 3.498523 2.636105 3.482319 1.370592 2.412084 1.467490 2.319621 0.000000 3.498712 1.215625 3.482419 2.636612 1.370815 2.412364 2.319701 1.467332 2.315800 0.000000 3.043944 4.745449 5.208914 5.788822 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.13252 0.85910 0.98277 0.84302 1.34344 1.07413 0.96522 0.39871 0.20235 0.32538 1.13252 0.85910 0.98276 0.84298 1.34336 1.07426 0.96524 0.39861 0.20234 0.32535 1.13269 0.85878 0.99444 0.90422 1.29185 0.97551 1.05541 0.35980 0.19407 0.34972 1.13269 0.85878 0.99444 0.90422 1.29168 0.97559 1.05543 0.35976 0.19418 0.34976 1.15912 0.83081 0.83981 0.66968 0.90922 1.04302 1.18525 0.06272 0.05051 0.42326 1.15953 0.83065 0.91199 0.46128 0.95015 0.99391 1.02992 0.21422 0.04507 0.27766 1.17424 0.81373 0.75480 0.45597 0.92532 0.93784 0.79873 -0.01894 -0.18064 0.22845 1.17424 0.81373 0.75479 0.45602 0.92531 0.93784 0.79875 -0.01894 -0.18071 0.22850 1.17435 0.81387 0.79436 0.13578 0.93293 0.87197 0.76370 0.11624 0.07781 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AuxInfo=1/0/N:13,14,11,12,7,8,9,10,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1,14.1/rA:18O1O1O1O1NNC3C3C3C3C3C3C3C3HHHH/rB:;;;;s3s4s5;;s7;s1s5s7;s2s5s8;s7;s8;s11;s12s13;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.801936 0.000000 2.773096 4.320871 0.000000 4.320961 2.772766 2.286821 0.000000 2.439371 2.439385 2.338786 2.338724 0.000000 3.066859 3.066737 1.274652 1.274653 1.476854 0.000000 2.465924 3.586721 4.285215 4.646757 2.332117 3.766275 0.000000 3.586721 2.465959 4.646883 4.285045 2.332146 3.766273 1.412701 0.000000 1.243093 3.643245 2.864158 3.713204 1.472487 2.603806 1.491453 2.382181 0.000000 3.643281 1.243083 3.713274 2.863977 1.472557 2.603798 2.382167 1.491443 2.442369 0.000000 3.139098 4.867333 5.468229 6.040629 3.710928 5.104262 1.404551 2.458338 2.606302 3.718921 0.000000 4.867314 3.139175 6.040746 5.468037 3.710961 5.104254 2.458337 1.404548 3.718932 2.606293 2.881475 0.000000 4.530544 5.228764 6.688526 6.926688 4.688139 6.152053 2.411566 2.796455 3.845540 4.272426 1.417495 2.469390 0.000000 5.228724 4.530618 6.926841 6.688354 4.688158 6.152056 2.796462 2.411569 4.272444 3.845534 2.469397 1.417497 1.418928 0.000000 2.976364 5.762150 5.619842 6.570681 4.244516 5.500314 2.177184 3.449896 2.896720 4.557681 1.094106 3.975505 2.200786 3.469395 0.000000 5.762147 2.976468 6.570773 5.619636 4.244570 5.500306 3.449897 2.177184 4.557694 2.896718 3.975506 1.094108 3.469389 2.200784 5.069477 0.000000 5.285542 6.316582 7.629889 7.994315 5.726008 7.174708 3.409232 3.891253 4.766170 5.366577 2.177840 3.452632 1.094945 2.175642 2.536429 4.365936 0.000000 6.316536 5.285630 7.994460 7.629706 5.726031 7.174708 3.891257 3.409233 5.366592 4.766165 3.452634 2.177844 2.175641 1.094942 4.365939 2.536430 2.490974 0.000000 1.4358449 0.5308532 0.3875648 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= 144 144 144 144 144 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 22884 LenC2= 3935 LenP2D= 14025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 7.10D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 144 144 144 144 144 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -716.145470030406 -716.080444944063 0.065025086343 -716.366977517746 -0.286532573683 -713.649968414142 2.717009103604 -716.441951527723 -2.791983113581 -716.565174582630 -0.123223054907 -716.599324098618 -0.034149515988 -716.651892005120 -0.052567906501 -716.653551122500 -0.001659117380 -716.654894503873 -0.001343381373 -716.655101411769 -0.000206907896 -716.655115493897 -0.000014082128 -716.655118223198 -0.000002729301 -716.655076818608 0.000041404590 -716.655076765779 0.000000052830 -716.655076962141 -0.000000196362 -716.655076999338 -0.000000037197 -716.655077029899 -0.000000030561 -716.655077036435 -0.000000006537 -716.655077036869 -0.000000000434 -716.655077036861 0.000000000008 -716.655077036863 -0.000000000002 -716.655077037 22 7.151272573533e+02 -3.404047430828e+03 1.108766704298e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531825. IVT= 86074 IEndB= 86074 NGot= 402653184 MDV= 341775260 LenX= 341775260 LenY= 341752915 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.69693195e+00 -3.55031340e-04 -1.34518028e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 -0.020839636 0.048287941 -0.000029147 -0.020865744 -0.048418499 -0.000008026 -0.040041956 0.049665233 0.000003853 -0.039972522 -0.049573217 0.000000023 -0.030859676 -0.000098361 -0.000146591 0.000842370 -0.000078863 0.000086993 0.002246175 -0.004412440 -0.000059997 0.002500176 0.004309448 -0.000046638 0.052870511 0.018279790 0.000122400 0.052735236 -0.018033359 0.000056450 0.006016174 0.013425847 -0.000011891 0.005871877 -0.013301245 0.000022103 0.011521580 -0.002329150 0.000028667 0.011675547 0.002248494 -0.000017534 -0.001868110 0.007337630 -0.000003215 -0.001855144 -0.007333417 -0.000002440 0.005033674 0.002295247 0.000002032 0.004989468 -0.002271078 0.000002959 0.052870511 0.020088572 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -716.687670078131 -716.687670313290 -0.000000235158 -716.687684815243 -0.000014501953 -716.687682742357 0.000002072885 -716.687685159883 -0.000002417526 -716.687685134944 0.000000024939 -716.687685194533 -0.000000059588 -716.687685202168 -0.000000007635 -716.687685202629 -0.000000000461 -716.687685202645 -0.000000000016 -716.687685202647 -0.000000000002 -716.687685203 11 7.136115326395e+02 -3.344274490749e+03 1.080048907855e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531825. IVT= 86074 IEndB= 86074 NGot= 402653184 MDV= 341775260 LenX= 341775260 LenY= 341752915 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 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 -18.829564 -18.829554 -18.805479 -18.805470 -14.266474 -14.119296 -10.066204 -10.066174 -9.970730 -9.970430 -9.962657 -9.962635 -9.960763 -9.960476 -1.157070 -1.019199 -1.010646 -0.995252 -0.919156 -0.838172 -0.767505 -0.736492 -0.684717 -0.651301 -0.595099 -0.586841 -0.545910 -0.511896 -0.511430 -0.497380 -0.463462 -0.463143 -0.445413 -0.443852 -0.436451 -0.418182 -0.408837 -0.391704 -0.371703 -0.368436 -0.360511 -0.314579 -0.297557 -0.292717 -0.280949 -0.279922 -0.269525 -0.259451 -0.251007 -0.151537 -0.145361 -0.099424 -0.046845 -0.032568 -0.015427 0.066254 0.073740 0.077182 0.086332 0.102616 0.107398 0.112161 0.119853 0.154173 0.165232 0.184872 0.188368 0.208462 0.227081 0.240508 0.245922 0.254377 0.255344 0.255968 0.266280 0.292138 0.297334 0.312614 0.325958 0.328058 0.329942 0.334938 0.370196 0.374707 0.377277 0.399069 0.399367 0.401087 0.413728 0.420941 0.448679 0.457037 0.478700 0.494858 0.500853 0.518880 0.560775 0.565390 0.576293 0.585602 0.590437 0.621147 0.631666 0.663000 0.669790 0.674181 0.726727 0.727627 0.742085 0.750663 0.755172 0.774330 0.814291 0.833434 0.889672 0.902929 0.949169 0.957245 0.961093 0.991413 1.024462 1.034464 1.075474 1.098831 1.135146 1.168003 1.187088 1.237147 1.329432 1.416514 1.565131 1.635770 1.694121 1.773260 22.198685 22.436308 22.506627 22.532405 22.533230 22.630118 22.645972 22.741876 31.181490 31.423179 41.427416 41.491792 41.516688 41.550125 29.114948 29.116665 29.116386 29.116396 22.049857 22.044767 15.954377 15.957456 15.951503 15.950818 15.953385 15.955983 15.956210 15.956075 2.498819 2.522692 2.668284 2.842228 2.192824 1.610704 1.720134 1.679091 1.953963 1.935457 1.862218 1.625325 1.710894 1.680647 2.242521 1.668206 1.643428 2.581804 1.593235 1.385473 1.260770 2.136895 2.453721 1.706586 1.487103 1.175127 1.494932 2.346283 2.196229 2.486788 1.275152 1.337398 2.499364 2.517308 2.619337 1.957025 2.703970 1.734575 1.741552 3.647250 2.317874 1.985336 1.922668 1.833129 1.701411 1.808883 1.942857 1.510633 3.124434 1.613572 1.498730 1.630351 1.766431 1.186176 2.079479 1.471163 1.344897 1.881816 1.284700 2.539913 1.281495 2.328751 2.920359 1.872907 2.050904 1.585264 1.386148 1.469890 1.536310 1.759961 2.485725 1.493003 2.293939 2.006068 2.104520 2.090661 2.195933 1.909223 1.543850 2.553305 3.189533 2.424948 2.594871 2.284907 2.324571 2.784994 2.230698 2.223573 2.547476 2.603695 2.029633 3.013359 2.308485 2.440428 2.322846 2.521644 2.633887 2.427000 2.557522 2.904633 2.849216 2.933377 2.847099 3.050600 2.894646 2.901852 2.895828 3.115641 2.757288 2.644254 2.786591 2.860115 3.415140 2.885918 3.957793 2.867801 4.976459 5.143386 5.194778 5.366065 57.411821 57.405719 57.410069 57.402942 57.397863 57.396997 57.394410 57.386625 80.076680 80.071200 105.850336 105.843770 105.841311 105.837488 7.136115326396D+02 PT633.100S 2017-07-12T14:51:55.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O N N C C C C C C C C H H H H -0.126625 -0.126515 -0.116483 -0.116540 -0.173402 0.125617 0.110493 0.110456 0.167842 0.167881 -0.333100 -0.333179 -0.207395 -0.207198 0.279999 0.279989 0.249120 0.249039 0.00000 -14.11930 -10.06620 -10.06617 -9.97073 -9.97043 -9.96266 -9.96263 -9.96076 -9.96048 -1.15707 -1.01920 -1.01065 -0.99525 -0.91916 -0.83817 -0.76750 -0.73649 -0.68472 -0.65130 -0.59510 -0.58684 -0.54591 -0.51190 -0.51143 -0.49738 -0.46346 -0.46314 -0.44541 -0.44385 -0.43645 -0.41818 -0.40884 -0.39170 -0.37170 -0.36844 -0.36051 -0.31458 -0.29756 -0.29272 -0.28095 -0.27992 -0.26952 -0.25945 -0.25101 -0.15154 -0.14536 -0.09942 -0.04685 -0.03257 -0.01543 0.06625 0.07374 0.07718 0.08633 0.10262 0.10740 0.11216 0.11985 0.15417 0.16523 0.18487 0.18837 0.20846 0.22708 0.24051 0.24592 0.25438 0.25534 0.25597 0.26628 0.29214 0.29733 0.31261 0.32596 0.32806 0.32994 0.33494 0.37020 0.37471 0.37728 0.39907 0.39937 0.40109 0.41373 0.42094 0.44868 0.45704 0.47870 0.49486 0.50085 0.51888 0.56078 0.56539 0.57629 0.58560 0.59044 0.62115 0.63167 0.66300 0.66979 0.67418 0.72673 0.72763 0.74208 0.75066 0.75517 0.77433 0.81429 0.83343 0.88967 0.90293 0.94917 0.95724 0.96109 0.99141 1.02446 1.03446 1.07547 1.09883 1.13515 1.16800 1.18709 1.23715 1.32943 1.41651 1.56513 1.63577 1.69412 1.77326 22.19869 22.43631 22.50663 22.53240 22.53323 22.63012 22.64597 22.74188 31.18149 31.42318 41.42742 41.49179 41.51669 41.55013 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 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 -18.82956 -18.82955 -18.80548 -18.80547 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1.07547 1.09883 1.13515 1.16800 1.18709 1.23715 1.32943 1.41651 1.56513 1.63577 1.69412 1.77326 22.19869 22.43631 22.50663 22.53240 22.53323 22.63012 22.64597 22.74188 31.18149 31.42318 41.42742 41.49179 41.51669 41.55013 0.00000 0.00001 -0.01036 0.58045 0.00000 0.00000 0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00362 -0.07551 -0.07746 0.03401 0.04431 0.00413 -0.00941 0.01366 0.00559 0.03433 0.00260 0.01302 0.01350 0.00008 0.00745 -0.00749 -0.02987 -0.00353 -0.01586 0.00003 0.00647 0.03848 -0.04318 -0.00008 0.00576 -0.00001 -0.00638 -0.00061 0.00000 0.00000 0.00000 0.00000 0.00342 0.00229 0.00364 0.00000 0.00000 0.00000 -0.00002 -0.00364 -0.00007 0.02418 -0.00009 0.02070 -0.00850 -0.00198 -0.00201 0.01407 0.00407 0.03484 0.00281 0.00273 -0.01344 0.00000 -0.01429 0.00804 0.00775 0.02688 0.00043 -0.00437 0.00004 0.00147 -0.01164 -0.01213 0.00165 -0.00310 0.00003 0.00001 0.00002 -0.00016 0.00935 0.00011 -0.00753 0.00143 0.02693 0.01297 -0.00111 -0.00006 0.00004 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0.00423 -0.01883 -0.01273 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.13259 0.85904 0.98705 0.85340 1.31611 1.06803 0.97174 0.39529 0.21585 0.33745 1.13259 0.85904 0.98705 0.85339 1.31608 1.06805 0.97173 0.39526 0.21586 0.33744 1.13281 0.85871 1.00134 0.91869 1.25336 0.96730 1.05753 0.35993 0.21623 0.36139 1.13281 0.85871 1.00133 0.91869 1.25344 0.96723 1.05752 0.35997 0.21619 0.36139 1.15946 0.83070 0.83660 0.77857 0.84568 0.98685 1.15633 0.09901 0.11151 0.45008 1.15975 0.83059 0.91533 0.53073 0.91816 0.96632 0.99877 0.20607 0.04030 0.28779 1.17430 0.81381 0.75262 0.49023 0.90797 0.92419 0.79494 -0.04458 -0.20386 0.23172 1.17430 0.81381 0.75262 0.49021 0.90797 0.92419 0.79496 -0.04460 -0.20388 0.23172 1.17456 0.81387 0.79476 0.23271 0.89746 0.84293 0.73786 0.11645 0.06413 0.15888 1.17456 0.81387 0.79476 0.23275 0.89746 0.84291 0.73785 0.11643 0.06414 0.15888 1.17440 0.81402 0.75704 0.56095 0.90972 0.96522 0.73183 0.03423 0.17547 0.20548 1.17440 0.81402 0.75704 0.56095 0.90972 0.96522 0.73183 0.03423 0.17547 0.20548 1.17444 0.81415 0.76126 0.52763 0.94120 0.91914 0.73256 0.10515 -0.00598 0.23215 1.17444 0.81415 0.76126 0.52763 0.94120 0.91914 0.73256 0.10515 -0.00598 0.23215 0.50937 0.21486 0.50937 0.21486 0.51311 0.23958 0.51311 0.23957 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O N N C C C C C C C C H H H H -0.136535 -0.136501 -0.127266 -0.127268 -0.254789 0.146191 0.158661 0.158695 0.166393 0.166383 -0.328364 -0.328365 -0.201701 -0.201711 0.275770 0.275766 0.247320 0.247322 0.00000 3.00860838e+00 -1.23852767e-04 -5.32447104e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.6471 -0.0003 -0.0014 7.6471 -75.7314 -87.5143 -77.7169 0.0000 0.0119 -0.0003 4.5895 -7.1934 2.6040 0.0000 0.0119 -0.0003 100.7453 -0.0097 -0.0209 39.8814 -0.0016 0.0089 -15.5571 -0.0017 -0.0010 0.0021 -2267.9579 -942.1798 -74.6022 0.0037 0.1333 0.0032 0.0070 -0.1025 0.0008 -531.5381 -420.3309 -159.6309 -0.0067 -0.0040 0.0002 0 -716.6876852 4.681E-9 6.431E-4 3.412147,-5.3481353,1.9359883,-0.0000103,0.0088571,-0.0001965 C01 [X(C8H4N2O4)] 3.0086084 -0.0001239 -0.0005324 @ 0.000425483 -0.001481160 -0.000092727 0.000438308 0.001476330 -0.000072002 0.001322926 -0.001040124 0.000016193 0.001309427 0.001044230 0.000015581 -0.002121513 -0.000010353 -0.000107792 -0.000799498 -0.000003590 -0.000062570 -0.000060965 0.000120794 -0.000086658 -0.000063647 -0.000121567 -0.000065724 -0.000305957 0.001686095 0.000259230 -0.000320388 -0.001667640 0.000198068 0.000039131 -0.000097911 -0.000015330 0.000045403 0.000093491 0.000001301 0.000025076 0.000617626 0.000012834 0.000019174 -0.000615869 0.000001523 0.000051157 0.000069255 0.000000311 0.000051057 -0.000068384 -0.000000677 -0.000028362 0.000023220 0.000000051 -0.000026812 -0.000024442 -0.000001614 188.0965999999999 AuxInfo=1/0/N:13,14,11,12,7,8,9,10,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1,14.1/rA:18O1O1O1O1NNC3C3C3C3C3C3C3C3HHHH/rB:;;;;s3s4s5;;s7;s1s5s7;s2s5s8;s7;s8;s11;s12s13;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000138461 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H4N2O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 188.0965999999999 0 1 AuxInfo=1/0/N:13,14,11,12,7,8,9,10,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1,14.1/rA:18O1O1O1O1NNC3C3C3C3C3C3C3C3HHHH/rB:;;;;s3s4s5;;s7;s1s5s7;s2s5s8;s7;s8;s11;s12s13;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4933.inp" -scrdir="/scratch/" chk=000138461-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000138461 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 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| 0.002121 0.000643 0.008518 0.002097 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.821104e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 833.9263632621 148 352 148 49 49 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 0 188.0965999999999 AuxInfo=1/0/N:13,14,11,12,7,8,9,10,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1,14.1/rA:18O1O1O1O1NNC3C3C3C3C3C3C3C3HHHH/rB:;;;;s3s4s5;;s7;s1s5s7;s2s5s8;s7;s8;s11;s12s13;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.801936 0.000000 2.773096 4.320871 0.000000 4.320961 2.772767 2.286821 0.000000 2.439370 2.439386 2.338786 2.338724 0.000000 3.066859 3.066738 1.274651 1.274653 1.476854 0.000000 2.465924 3.586721 4.285215 4.646756 2.332117 3.766275 0.000000 3.586721 2.465959 4.646883 4.285044 2.332146 3.766273 1.412701 0.000000 1.243093 3.643246 2.864158 3.713204 1.472487 2.603806 1.491452 2.382181 0.000000 3.643281 1.243083 3.713274 2.863977 1.472558 2.603799 2.382167 1.491442 2.442369 0.000000 3.139099 4.867333 5.468229 6.040629 3.710928 5.104262 1.404552 2.458338 2.606302 3.718921 0.000000 4.867314 3.139175 6.040746 5.468038 3.710961 5.104254 2.458336 1.404548 3.718931 2.606293 2.881475 0.000000 4.530544 5.228764 6.688526 6.926688 4.688139 6.152053 2.411566 2.796455 3.845539 4.272426 1.417495 2.469389 0.000000 5.228724 4.530618 6.926841 6.688354 4.688158 6.152056 2.796462 2.411569 4.272444 3.845534 2.469396 1.417497 1.418928 0.000000 2.976365 5.762150 5.619842 6.570681 4.244515 5.500314 2.177184 3.449896 2.896719 4.557680 1.094106 3.975504 2.200786 3.469395 0.000000 5.762148 2.976468 6.570773 5.619636 4.244570 5.500306 3.449897 2.177184 4.557694 2.896718 3.975506 1.094109 3.469388 2.200784 5.069477 0.000000 5.285542 6.316582 7.629890 7.994315 5.726009 7.174709 3.409232 3.891254 4.766170 5.366577 2.177840 3.452632 1.094946 2.175642 2.536429 4.365937 0.000000 6.316536 5.285630 7.994460 7.629707 5.726031 7.174708 3.891257 3.409234 5.366591 4.766165 3.452634 2.177844 2.175641 1.094942 4.365938 2.536430 2.490974 0.000000 C8H4N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.0965999999999 AuxInfo=1/0/N:13,14,11,12,7,8,9,10,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1,14.1/rA:18O1O1O1O1NNC3C3C3C3C3C3C3C3HHHH/rB:;;;;s3s4s5;;s7;s1s5s7;s2s5s8;s7;s8;s11;s12s13;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;; 1.4358449 0.5308532 0.3875648 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 22884 LenC2= 3935 LenP2D= 14025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 7.10D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 144 144 144 144 144 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -716.146698702730 -714.768142935219 1.378555767511 -715.699110597022 -0.930967661803 -716.589559512224 -0.890448915202 -716.594489876645 -0.004930364420 -716.679017084189 -0.084527207545 -716.686933506527 -0.007916422338 -716.686986556933 -0.000053050406 -716.687608484154 -0.000621927221 -716.687666148928 -0.000057664775 -716.687670234757 -0.000004085829 -716.687684990106 -0.000014755349 -716.687684948414 0.000000041692 -716.687685101099 -0.000000152685 -716.687685153980 -0.000000052881 -716.687685188519 -0.000000034539 -716.687685200794 -0.000000012275 -716.687685200950 -0.000000000155 -716.687685200968 -0.000000000019 -716.687685200975 -0.000000000007 -716.687685201 20 7.136115305272e+02 -3.344274479952e+03 1.080048900961e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532065. IVT= 86314 IEndB= 86314 NGot= 402653184 MDV= 341775020 LenX= 341775020 LenY= 341752675 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= 11026 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= 402652852 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62451378. 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= 11026 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= 8.51D-15 1.75D-09 XBig12= 5.20D+02 1.28D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 8.51D-15 1.75D-09 XBig12= 6.48D+02 1.09D+01. 54 vectors produced by pass 2 Test12= 8.51D-15 1.75D-09 XBig12= 1.63D+00 2.35D-01. 54 vectors produced by pass 3 Test12= 8.51D-15 1.75D-09 XBig12= 2.09D-03 7.97D-03. 51 vectors produced by pass 4 Test12= 8.51D-15 1.75D-09 XBig12= 8.14D-07 1.40D-04. 20 vectors produced by pass 5 Test12= 8.51D-15 1.75D-09 XBig12= 6.31D-11 9.94D-07. 2 vectors produced by pass 6 Test12= 8.51D-15 1.75D-09 XBig12= 4.07D-14 3.71D-08. 1 vectors produced by pass 7 Test12= 8.51D-15 1.75D-09 XBig12= 1.21D-16 2.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 290 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.281 0.000 135.209 0.018 0.002 42.340 327.425 0.003 410.120 0.037 0.016 62.435 (Enter /mnt/data/applications/G09/g09/l716.exe) PT624.300S 2017-07-12T14:54:42.000+02:00 -18.82956 -18.82955 -18.80548 -18.80547 -14.26647 -14.11930 -10.06620 -10.06617 -9.97073 -9.97043 -9.96266 -9.96263 -9.96076 -9.96048 -1.15707 -1.01920 -1.01065 -0.99525 -0.91916 -0.83817 -0.76751 -0.73649 -0.68472 -0.65130 -0.59510 -0.58684 -0.54591 -0.51190 -0.51143 -0.49738 -0.46346 -0.46314 -0.44541 -0.44385 -0.43645 -0.41818 -0.40884 -0.39170 -0.37170 -0.36844 -0.36051 -0.31458 -0.29756 -0.29272 -0.28095 -0.27992 -0.26952 -0.25945 -0.25101 -0.15154 -0.14536 -0.09942 -0.04685 -0.03257 -0.01543 0.06625 0.07374 0.07718 0.08633 0.10262 0.10740 0.11216 0.11985 0.15417 0.16523 0.18487 0.18837 0.20846 0.22708 0.24051 0.24592 0.25438 0.25534 0.25597 0.26628 0.29214 0.29733 0.31261 0.32596 0.32806 0.32994 0.33494 0.37020 0.37471 0.37728 0.39907 0.39937 0.40109 0.41373 0.42094 0.44868 0.45704 0.47870 0.49486 0.50085 0.51888 0.56078 0.56539 0.57629 0.58560 0.59044 0.62115 0.63167 0.66300 0.66979 0.67418 0.72673 0.72763 0.74208 0.75066 0.75517 0.77433 0.81429 0.83343 0.88967 0.90293 0.94917 0.95724 0.96109 0.99141 1.02446 1.03446 1.07547 1.09883 1.13515 1.16800 1.18709 1.23715 1.32943 1.41651 1.56513 1.63577 1.69412 1.77326 22.19869 22.43631 22.50663 22.53240 22.53323 22.63012 22.64597 22.74188 31.18149 31.42318 41.42742 41.49179 41.51669 41.55013 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O N N C C C C C C C C H H H H -0.136535 -0.136501 -0.127266 -0.127268 -0.254790 0.146191 0.158661 0.158696 0.166392 0.166383 -0.328365 -0.328365 -0.201701 -0.201711 0.275770 0.275766 0.247319 0.247322 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 O O O O N N C C C C C C C C -0.136535 -0.136501 -0.127266 -0.127268 -0.254790 0.146191 0.158661 0.158696 0.166392 0.166383 -0.052595 -0.052599 0.045619 0.045611 0.00000 3.00860864e+00 -1.24593986e-04 -5.32138886e-04 1.71280825e+02 1.67662919e-04 1.35208735e+02 1.82799416e-02 2.08134962e-03 4.23397447e+01 -60.9916 0.0002 0.0004 0.0008 8.3878 8.6991 10.2156 59.5168 127.8903 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 -60.9336 59.4934 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