Gaussian 09 GINC-KIMIK2029 CBGUSER 000224670 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 228.1835999999999 0 1 AuxInfo=1/0/N:15,8,9,11,12,14,7,10,13,16,6,5,3,4,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:28SOO1O1NNC3C3C3C3C3C3C3CCC3HHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s2;s8s10;s9s10;s3s5;s1s13;s2;s1s4s6;s8;s9;s5;s11;s12;s14;s14;s15;s15;s15;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5390.inp" -scrdir="/scratch/" chk=000224670.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 000224670 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 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 14 14 15 15 15 14 16 10 15 13 16 7 13 19 16 27 28 8 9 11 17 12 18 11 12 20 21 14 22 23 24 25 26 1.8002 1.8049 1.3806 1.4466 1.2164 1.2134 1.4355 1.3971 1.0346 1.373 1.008 1.0119 1.4063 1.4121 1.3975 1.0897 1.387 1.0975 1.3986 1.4111 1.085 1.089 1.5191 1.1153 1.1111 1.0936 1.0936 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 14 10 7 7 13 16 16 27 5 5 8 7 7 11 7 7 12 2 2 11 8 8 10 9 9 10 3 3 5 1 1 1 13 13 22 2 2 2 24 24 25 1 1 4 1 2 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 14 14 14 15 15 15 15 15 15 16 16 16 16 15 13 19 19 27 28 28 8 9 9 11 17 17 12 18 18 11 12 12 10 20 20 10 21 21 5 14 14 13 22 23 22 23 23 24 25 26 25 26 26 4 6 6 101.2302 117.6931 125.5913 115.4996 118.7948 123.5418 120.0188 116.4258 117.2813 122.4326 120.2847 120.2463 120.6067 119.147 119.8186 120.1854 119.996 125.7702 112.6131 121.6166 118.7692 119.6007 121.6301 119.2645 121.3138 119.4217 124.3755 121.6389 113.9701 108.5448 107.7494 112.0512 109.3 112.9875 106.0369 110.404 110.3944 101.7506 111.9801 110.929 110.9401 122.4124 112.8138 124.7736 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D45 D46 D47 D48 D49 D50 D51 D52 16 16 16 14 14 15 15 10 10 10 13 13 19 19 7 7 19 19 27 27 28 28 5 5 9 9 5 5 8 8 7 7 17 17 7 7 18 18 2 2 12 12 2 2 11 11 3 3 3 5 5 5 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 16 16 10 10 15 15 15 7 7 7 7 13 13 13 13 16 16 16 16 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 14 14 14 14 14 14 13 22 23 4 6 11 12 24 25 26 8 9 8 9 3 14 3 14 1 4 1 4 11 17 11 17 12 18 12 18 10 20 10 20 10 21 10 21 8 20 8 20 9 21 9 21 1 22 23 1 22 23 -89.7262 152.0174 35.7465 6.2096 -173.9835 0.4188 -179.6421 61.983 -62.3735 179.8005 177.5145 -2.9137 1.4686 -178.9596 2.2002 -179.2168 178.1275 -3.2895 0.0636 179.8652 -178.5457 1.2559 179.4465 -0.5244 -0.1349 179.8941 -179.4637 0.6119 0.0956 -179.8288 0.0738 -179.919 -179.9549 0.0523 0.0029 179.9931 179.9274 -0.0824 179.9596 -0.0477 0.0257 -179.9816 179.9938 0.0034 -0.0643 179.9453 -98.2826 18.9868 136.7951 83.0911 -159.6395 -41.8312 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 168 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 28 28 28 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= 7750 NPrTT= 39152 LenC2= 6707 LenP2D= 21702. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 5.13D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00412 0.00838 0.01071 0.01209 0.01458 0.01609 0.01708 0.01748 0.01950 0.01968 0.02011 0.02030 0.02052 0.02060 0.02090 0.02103 0.02114 0.02152 0.02940 0.04894 0.05925 0.06288 0.07542 0.09952 0.10594 0.11572 0.14654 0.15309 0.15832 0.15970 0.15999 0.16000 0.16000 0.16005 0.16009 0.16026 0.16647 0.19417 0.20154 0.22029 0.22808 0.23358 0.23466 0.24113 0.24766 0.24993 0.25058 0.25137 0.26081 0.27890 0.29139 0.32055 0.32486 0.33374 0.33917 0.34291 0.34402 0.34828 0.34897 0.34961 0.35406 0.39534 0.40805 0.41309 0.42079 0.43484 0.44410 0.44701 0.45466 0.45661 0.46262 0.47746 0.49549 0.50365 0.51721 0.82296 0.91157 0.97371 RFO step: Lambda=-6.90225070D-07. 1 2 3 0.00138907 0.00000318 0.00000000 0.00000158 0.00000112 0.00000112 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 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 D45 D46 D47 D48 D49 D50 D51 D52 3.59717 3.52395 2.65754 2.76443 2.40064 2.39082 2.68955 2.61529 1.95584 2.59271 1.92542 1.92734 2.67950 2.69118 2.66569 2.07324 2.65545 2.06246 2.67758 2.67707 2.06722 2.06804 2.90052 2.07705 2.08402 2.09387 2.09395 2.07872 1.71760 2.04732 2.23736 2.03595 2.00750 2.12951 2.06712 2.08655 2.05063 2.15266 2.07989 2.11284 2.08745 2.08290 2.09005 2.08215 2.11099 2.17729 2.01648 2.08942 2.08470 2.08032 2.11816 2.10947 2.10566 2.06805 2.19470 2.10921 1.97920 1.99158 1.82049 1.85397 1.89700 1.96435 1.93121 1.94476 1.94481 1.83577 1.91059 1.91330 1.91323 2.15383 1.96709 2.16223 -1.51126 2.70453 0.66332 0.17682 -2.97276 0.00297 -3.13799 1.06892 -1.07071 3.14072 3.11078 -0.03291 0.04740 -3.09629 0.03129 -3.12402 3.09574 -0.05957 0.05960 -3.09003 -3.08628 0.04728 3.14027 -0.00177 0.00069 -3.14135 -3.14059 0.00117 -0.00113 3.14063 0.00033 -3.14116 -3.14082 0.00088 0.00057 3.14156 -3.14119 -0.00020 3.14135 -0.00035 -0.00090 3.14059 3.14145 0.00044 0.00045 -3.14055 -1.80213 0.22113 2.36662 1.35243 -2.90749 -0.76201 -0.00001 -0.00015 0.00011 0.00009 -0.00003 0.00005 0.00001 0.00002 0.00005 0.00006 0.00000 -0.00001 -0.00001 -0.00003 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00003 -0.00001 -0.00002 0.00001 -0.00025 0.00019 0.00001 -0.00004 0.00003 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00007 -0.00002 -0.00005 0.00001 -0.00002 0.00001 0.00004 -0.00001 -0.00003 0.00009 -0.00001 -0.00009 -0.00007 0.00003 0.00004 0.00004 -0.00002 -0.00001 -0.00001 -0.00001 0.00007 -0.00001 -0.00002 -0.00002 -0.00001 -0.00003 0.00004 0.00005 0.00002 0.00000 -0.00008 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00007 -0.00006 0.00009 -0.00005 0.00002 0.00008 0.00000 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00006 -0.00007 0.00005 0.00007 0.00006 -0.00004 0.00029 0.00005 0.00005 0.00001 0.00000 0.00002 -0.00013 0.00009 -0.00016 -0.00006 -0.00004 0.00003 -0.00009 -0.00003 -0.00005 0.00003 0.00000 -0.00007 -0.00003 -0.00005 -0.00005 -0.00034 0.00002 0.00002 -0.00008 -0.00008 0.00000 -0.00018 0.00019 0.00001 0.00004 -0.00002 -0.00007 -0.00001 0.00008 0.00003 0.00004 -0.00007 0.00007 -0.00009 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00003 0.00003 0.00000 0.00002 -0.00005 0.00003 0.00008 -0.00015 0.00002 -0.00017 -0.00007 0.00002 -0.00004 0.00001 0.00026 -0.00002 -0.00003 0.00018 -0.00008 -0.00002 -0.00003 -0.00038 0.00021 0.00015 0.00179 0.00198 0.00171 -0.00561 -0.00417 0.00017 0.00011 -0.00028 -0.00015 -0.00020 0.00033 0.00035 -0.00028 -0.00026 0.00171 -0.00131 0.00232 -0.00070 -0.00147 -0.00002 -0.00120 0.00025 -0.00002 -0.00002 -0.00004 -0.00004 0.00006 0.00025 0.00008 0.00027 -0.00003 -0.00005 -0.00002 -0.00005 -0.00005 0.00002 -0.00024 -0.00017 -0.00001 0.00001 0.00005 0.00007 0.00005 -0.00002 -0.00001 -0.00008 -0.00082 -0.00103 -0.00072 0.00204 0.00182 0.00213 0.00002 -0.00084 0.00011 0.00012 -0.00006 0.00003 0.00001 0.00027 -0.00007 0.00032 0.00008 0.00004 -0.00007 0.00008 0.00007 0.00003 -0.00006 -0.00001 0.00011 0.00008 0.00001 0.00005 0.00048 0.00001 0.00005 0.00008 0.00007 0.00004 -0.00034 0.00039 0.00010 -0.00029 0.00017 0.00017 -0.00007 -0.00010 -0.00006 0.00002 0.00004 -0.00004 0.00010 -0.00006 -0.00004 0.00000 0.00004 0.00024 -0.00009 -0.00015 0.00008 -0.00013 0.00005 0.00011 0.00004 -0.00015 0.00010 0.00013 -0.00025 0.00017 0.00014 0.00013 0.00019 -0.00020 -0.00044 -0.00004 -0.00001 0.00013 0.00002 -0.00006 -0.00003 0.00053 -0.00044 -0.00010 -0.00139 -0.00180 -0.00143 0.00317 0.00295 -0.00050 -0.00049 0.00048 0.00049 0.00046 0.00005 -0.00001 0.00042 0.00035 0.00082 -0.00105 0.00045 -0.00143 0.00244 0.00223 0.00150 0.00129 -0.00003 0.00001 0.00003 0.00008 0.00000 -0.00001 -0.00007 -0.00007 0.00006 0.00010 0.00002 0.00006 0.00001 0.00011 0.00001 0.00012 -0.00011 -0.00015 -0.00013 -0.00016 0.00008 -0.00003 0.00009 -0.00001 -0.00219 -0.00179 -0.00234 -0.00042 -0.00002 -0.00057 -0.00002 -0.00056 0.00016 0.00017 -0.00004 0.00003 0.00004 0.00013 0.00003 0.00016 0.00002 0.00000 -0.00004 0.00000 0.00004 -0.00002 -0.00003 -0.00002 0.00004 0.00005 -0.00004 0.00000 0.00014 0.00002 0.00007 0.00000 -0.00001 0.00004 -0.00052 0.00058 0.00011 -0.00025 0.00015 0.00010 -0.00008 -0.00002 -0.00003 0.00006 -0.00003 0.00003 0.00001 -0.00004 -0.00002 -0.00002 0.00004 0.00023 -0.00008 -0.00016 0.00005 -0.00010 0.00005 0.00013 -0.00001 -0.00011 0.00019 -0.00002 -0.00023 0.00000 0.00007 0.00015 0.00015 -0.00019 -0.00017 -0.00005 -0.00004 0.00031 -0.00006 -0.00008 -0.00007 0.00016 -0.00022 0.00007 0.00040 0.00017 0.00027 -0.00244 -0.00121 -0.00033 -0.00038 0.00020 0.00035 0.00026 0.00039 0.00034 0.00013 0.00009 0.00254 -0.00236 0.00277 -0.00212 0.00098 0.00222 0.00030 0.00154 -0.00005 -0.00001 0.00000 0.00004 0.00006 0.00024 0.00001 0.00019 0.00004 0.00005 0.00000 0.00001 -0.00005 0.00013 -0.00023 -0.00006 -0.00012 -0.00014 -0.00008 -0.00009 0.00012 -0.00005 0.00008 -0.00009 -0.00301 -0.00282 -0.00306 0.00162 0.00180 0.00156 3.59714 3.52340 2.65770 2.76460 2.40059 2.39085 2.68959 2.61542 1.95586 2.59287 1.92544 1.92734 2.67946 2.69118 2.66573 2.07322 2.65542 2.06244 2.67762 2.67712 2.06718 2.06804 2.90066 2.07707 2.08409 2.09387 2.09395 2.07875 1.71708 2.04790 2.23747 2.03570 2.00766 2.12961 2.06704 2.08653 2.05060 2.15272 2.07986 2.11287 2.08746 2.08286 2.09003 2.08214 2.11102 2.17752 2.01640 2.08926 2.08475 2.08023 2.11821 2.10960 2.10565 2.06793 2.19489 2.10918 1.97897 1.99158 1.82056 1.85412 1.89715 1.96416 1.93103 1.94470 1.94477 1.83608 1.91053 1.91322 1.91317 2.15399 1.96687 2.16230 -1.51086 2.70470 0.66360 0.17438 -2.97397 0.00264 -3.13837 1.06911 -1.07036 3.14098 3.11117 -0.03257 0.04754 -3.09620 0.03382 -3.12638 3.09851 -0.06169 0.06058 -3.08781 -3.08598 0.04882 3.14022 -0.00178 0.00068 -3.14132 -3.14054 0.00141 -0.00112 3.14082 0.00037 -3.14111 -3.14082 0.00089 0.00053 -3.14149 -3.14143 -0.00026 3.14123 -0.00048 -0.00097 3.14050 3.14157 0.00039 0.00053 -3.14065 -1.80514 0.21831 2.36356 1.35404 -2.90569 -0.76045 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000246 0.000047 0.004780 0.001388 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.364407e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 14 14 15 15 15 14 16 10 15 13 16 7 13 19 16 27 28 8 9 11 17 12 18 11 12 20 21 14 22 23 24 25 26 1.9035 1.8648 1.4063 1.4629 1.2704 1.2652 1.4233 1.384 1.035 1.372 1.0189 1.0199 1.4179 1.4241 1.4106 1.0971 1.4052 1.0914 1.4169 1.4166 1.0939 1.0944 1.5349 1.0991 1.1028 1.108 1.1081 1.1 -DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 14 10 7 7 13 16 16 27 5 5 8 7 7 11 7 7 12 2 2 11 8 8 10 9 9 10 3 3 5 1 1 1 13 13 22 2 2 2 24 24 25 1 1 4 1 2 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 14 14 14 15 15 15 15 15 15 16 16 16 16 15 13 19 19 27 28 28 8 9 9 11 17 17 12 18 18 11 12 12 10 20 20 10 21 21 5 14 14 13 22 23 22 23 23 24 25 26 25 26 26 4 6 6 98.4111 117.3029 128.1913 116.6513 115.0216 122.0119 118.437 119.5506 117.4926 123.3383 119.1691 121.0567 119.6019 119.3414 119.7509 119.2985 120.9506 124.7494 115.5356 119.715 119.4444 119.1937 121.3619 120.8639 120.6457 118.4904 125.747 120.8486 113.3997 114.1091 104.3065 106.2246 108.6904 112.5488 110.6501 111.4263 111.4293 105.1817 109.4688 109.6239 109.6202 123.4056 112.7059 123.8867 -DE/DX = -0.0002|-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|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 16 16 16 14 14 15 15 10 10 10 13 13 19 19 7 7 19 19 27 27 28 28 5 5 9 9 5 5 8 8 7 7 17 17 7 7 18 18 2 2 12 12 2 2 11 11 3 3 3 5 5 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 14 14 14 16 16 10 10 15 15 15 7 7 7 7 13 13 13 13 16 16 16 16 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 14 14 14 14 14 13 22 23 4 6 11 12 24 25 26 8 9 8 9 3 14 3 14 1 4 1 4 11 17 11 17 12 18 12 18 10 20 10 20 10 21 10 21 8 20 8 20 9 21 9 21 1 22 23 1 22 -86.589 154.958 38.0056 10.1312 -170.3266 0.1702 -179.7936 61.2443 -61.3473 179.9499 178.2348 -1.8854 2.7159 -177.4043 1.7927 -178.9933 177.373 -3.413 3.4148 -177.0456 -176.8308 2.7088 179.9243 -0.1014 0.0393 -179.9864 -179.9427 0.0669 -0.0648 179.9448 0.0188 -179.9753 -179.9556 0.0503 0.0328 -180.0017 -179.977 -0.0114 179.9862 -0.0198 -0.0514 179.9426 179.9916 0.0253 0.0258 -179.9405 -103.2546 12.6699 135.5971 77.4885 -166.587 -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 = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1835999999999 AuxInfo=1/0/N:15,8,9,11,12,14,7,10,13,16,6,5,3,4,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:28SOO1O1NNC3C3C3C3C3C3C3CCC3HHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s2;s8s10;s9s10;s3s5;s1s13;s2;s1s4s6;s8;s9;s5;s11;s12;s14;s14;s15;s15;s15;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.589623 0.000000 3.456252 6.417723 0.000000 2.660453 7.900197 4.597403 0.000000 3.330142 5.588628 2.313140 2.940773 0.000000 2.657952 9.267976 5.707810 2.293043 4.614753 0.000000 4.603627 4.153234 2.924220 4.064112 1.435467 5.649052 0.000000 5.455627 3.712695 4.311148 4.254125 2.426727 5.901883 1.406342 0.000000 5.343995 3.610732 2.809242 5.328772 2.495766 6.721280 1.412109 2.444345 0.000000 7.254934 1.380623 5.201434 6.554653 4.213410 7.985721 2.779052 2.406343 2.414301 0.000000 6.754933 2.473780 5.288170 5.605700 3.718693 7.133298 2.431219 1.397511 2.822442 1.398594 0.000000 6.653274 2.322862 4.139017 6.451732 3.752127 7.817061 2.421948 2.811058 1.387040 1.411145 2.452890 0.000000 2.699571 6.508224 1.216382 3.410689 1.397130 4.735262 2.519321 3.749822 3.007019 5.182361 4.943252 4.392020 0.000000 1.800188 7.937042 2.392839 2.905848 2.446214 4.048340 3.827584 4.849394 4.508847 6.583232 6.164396 5.887409 1.519064 0.000000 9.480413 1.446616 7.621125 8.450649 6.474253 9.823553 5.074311 4.269293 4.828783 2.419750 2.874178 3.662161 7.554571 8.900603 0.000000 1.804918 8.431877 4.543719 1.213429 3.384629 1.373026 4.561501 4.957617 5.659610 7.093827 6.281343 6.840197 3.482279 2.786390 9.077630 0.000000 5.329936 4.612816 4.838930 3.638375 2.640851 5.376495 2.173898 1.089721 3.435174 3.392570 2.150347 3.900778 4.037168 4.844045 4.932642 4.497752 0.000000 5.114013 4.479037 2.089175 5.607914 2.746402 6.867891 2.181030 3.438672 1.097463 3.413564 3.919890 2.156467 2.706049 4.207814 5.788572 5.776601 4.343303 0.000000 3.228836 6.100514 3.212069 2.060884 1.034573 4.002797 2.099902 2.545325 3.387919 4.725217 3.940440 4.521519 2.101135 2.559106 6.802974 2.772984 2.307422 3.763186 0.000000 7.507252 2.781563 6.316082 6.062114 4.577312 7.564896 3.411377 2.151318 3.907410 2.173677 1.084986 3.442037 5.878066 6.997760 2.598411 6.816744 2.464208 5.004845 4.612248 0.000000 7.379365 2.498308 4.590629 7.428520 4.653386 8.705202 3.419994 3.899704 2.163303 2.164958 3.428744 1.089000 5.079701 6.598308 3.944096 7.738560 4.989382 2.501768 5.499853 4.329960 0.000000 2.389295 8.639703 2.549188 3.944440 3.359462 4.869806 4.644507 5.781514 5.093424 7.322339 7.043172 6.476500 2.161340 1.115306 9.692533 3.713808 5.864823 4.581333 3.612917 7.929532 7.061683 0.000000 2.444790 8.192089 3.221234 2.553813 2.661456 4.117406 4.068271 4.873759 4.956745 6.822228 6.235535 6.289406 2.204610 1.111072 9.041658 2.798972 4.679376 4.821326 2.433664 6.967824 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-0.36896 -0.18715 0.07969 -0.34187 0.10145 -0.12178 0.06782 0.00714 0.10087 0.23130 0.01148 -0.01465 -0.17631 -0.16704 0.07271 0.58035 0.06060 0.03350 -0.00741 -0.01033 -0.30870 0.06509 0.01951 -0.01940 -0.04183 -0.16080 -0.10530 -0.00984 -0.02992 -0.01367 -0.00024 -0.00378 0.00105 -0.01294 0.00191 0.00448 -0.00015 -0.02300 -0.00203 -0.02308 0.00162 -0.00019 -0.02173 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74104 1.22736 0.97733 1.00810 1.08381 0.81856 1.80665 1.79113 1.79946 0.20962 0.21133 0.21055 0.80457 0.61523 0.71598 0.82518 0.32930 0.59152 1.13229 0.85938 0.94375 0.89222 1.03466 1.11507 1.30001 0.22801 0.28520 0.46881 1.13242 0.85927 0.96969 0.83712 1.27983 1.10759 1.03295 0.39001 0.25308 0.35851 1.13240 0.85931 0.96681 0.83105 1.08874 1.25198 1.08447 0.33567 0.38294 0.27983 1.15916 0.83109 0.82154 0.76496 0.97365 1.00469 1.13557 0.15569 0.16967 0.45016 1.15908 0.83135 0.82476 0.70463 1.11917 0.98586 1.05427 0.40084 0.20846 0.29784 1.17435 0.81410 0.76287 0.29793 0.80922 0.94199 0.83551 -0.10666 -0.18045 0.16325 1.17431 0.81407 0.74525 0.56101 0.92291 0.91266 0.80583 0.16843 0.10912 0.25010 1.17433 0.81407 0.75147 0.54240 0.91799 0.94577 0.77307 0.01181 0.16497 0.21705 1.17442 0.81402 0.77756 0.29050 0.76847 0.95735 0.82804 -0.02474 -0.09071 0.17588 1.17427 0.81414 0.74584 0.50403 0.91519 0.92397 0.82152 0.03081 0.15068 0.26231 1.17433 0.81404 0.74944 0.55447 0.93407 0.90907 0.79601 0.09212 0.11589 0.23969 1.17446 0.81412 0.78694 0.22148 0.89692 0.84613 0.77440 0.00576 0.08454 0.14454 1.17423 0.81410 0.71489 0.86244 0.87576 0.95146 0.87330 0.13481 0.30378 0.16973 1.17432 0.81428 0.75119 0.67875 0.90992 0.77474 0.96885 0.19303 0.09185 0.18489 1.17449 0.81432 0.79507 0.32591 0.79922 0.90063 0.82966 0.13854 0.15877 0.08141 0.51821 0.24796 0.50259 0.18810 0.47843 0.16612 0.51940 0.23645 0.51363 0.23060 0.49699 0.19405 0.49839 0.19938 0.51731 0.26196 0.51744 0.26255 0.51442 0.24242 0.49280 0.16672 0.48930 0.16748 -2.5462 5.2973 -0.5641 5.9044 -74.8251 -96.9650 -99.4315 -0.2629 7.7275 -6.8732 15.5821 -6.5578 -9.0243 -0.2629 7.7275 -6.8732 23.7005 56.8162 8.1791 19.0172 91.1912 -37.2524 -7.0055 8.1763 -3.9137 37.0322 -5456.5390 -1132.7378 -294.5085 -179.3153 169.7338 -285.1618 -3.8157 -33.2583 13.5556 -977.5053 -994.2147 -230.0627 -136.0271 10.3931 -93.5981 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1835999999999 AuxInfo=1/0/N:15,8,9,11,12,14,7,10,13,16,6,5,3,4,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:28SOO1O1NNC3C3C3C3C3C3C3CCC3HHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s2;s8s10;s9s10;s3s5;s1s13;s2;s1s4s6;s8;s9;s5;s11;s12;s14;s14;s15;s15;s15;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.811860 0.000000 3.723128 6.626725 0.000000 2.770555 7.748749 4.684408 0.000000 3.444904 5.664409 2.362914 2.873331 0.000000 2.708326 9.376031 5.979457 2.327801 4.693102 0.000000 4.727784 4.241547 3.007552 3.918640 1.423251 5.716809 0.000000 5.510339 3.763289 4.402945 4.017275 2.428865 5.857373 1.417929 0.000000 5.570803 3.695188 2.932452 5.247512 2.506311 6.897621 1.424112 2.450913 0.000000 7.440732 1.406309 5.362674 6.396251 4.260495 8.076739 2.838701 2.441835 2.454363 0.000000 6.842181 2.501376 5.410438 5.370552 3.736377 7.105122 2.462537 1.410621 2.839962 1.416913 0.000000 6.880611 2.387923 4.286414 6.333338 3.772842 7.975314 2.447195 2.812556 1.405202 1.416643 2.450401 0.000000 2.892446 6.628887 1.270363 3.430116 1.383953 4.893954 2.525208 3.755741 3.063528 5.262664 4.976638 4.464225 0.000000 1.903538 8.043776 2.443230 2.968198 2.440993 4.121986 3.826694 4.829924 4.572569 6.652119 6.172435 5.962012 1.534889 0.000000 9.623551 1.462874 7.810967 8.218374 6.523998 9.818041 5.142586 4.297772 4.903201 2.450511 2.888136 3.724543 7.643016 8.959920 0.000000 1.864795 8.475052 4.741670 1.265168 3.420777 1.372003 4.568221 4.873081 5.753945 7.119699 6.211195 6.913872 3.593975 2.852960 9.029287 0.000000 5.295386 4.663258 4.907157 3.329109 2.635025 5.213195 2.179687 1.097109 3.445608 3.433935 2.170297 3.909665 4.016503 4.781564 4.954295 4.319824 0.000000 5.398987 4.565393 2.214304 5.586941 2.750645 7.114401 2.177263 3.437211 1.091407 3.447440 3.931328 2.177905 2.775534 4.300998 5.866989 5.930963 4.343652 0.000000 3.195133 6.180915 3.232315 1.905210 1.034983 3.935377 2.101982 2.564266 3.405853 4.783908 3.972645 4.548885 2.048947 2.477391 6.853986 2.675924 2.315975 3.769589 0.000000 7.548036 2.796595 6.438386 5.781534 4.594565 7.458499 3.444807 2.166075 3.933728 2.194923 1.093927 3.451468 5.905155 6.988082 2.590468 6.689385 2.481797 5.025029 4.642001 0.000000 7.646219 2.563348 4.738421 7.337912 4.676398 8.913758 3.445388 3.906723 2.177138 2.164148 3.432439 1.094359 5.162370 6.693529 4.022508 7.849188 5.003809 2.524343 5.529059 4.346483 0.000000 2.421890 8.773721 2.549862 4.005991 3.347779 4.911286 4.648403 5.773139 5.166026 7.410114 7.067698 6.570506 2.155271 1.099126 9.782431 3.753626 5.813200 4.684086 3.535207 7.938488 7.180046 0.000000 2.452086 8.260063 3.259133 2.560632 2.658185 4.053535 4.050542 4.833715 4.994729 6.860199 6.216158 6.331466 2.206871 1.102814 9.059009 2.760148 4.598092 4.885498 2.367247 6.928348 7.147384 1.810860 0.000000 9.711902 2.133535 7.964471 8.073389 6.513014 9.827227 5.194339 4.222243 5.133664 2.774712 2.874346 4.092376 7.695043 8.940315 1.108028 9.002479 4.746492 6.135349 6.752575 2.384785 4.518603 9.784004 8.907996 0.000000 9.384542 2.133607 7.958477 7.926501 6.514842 9.338882 5.195719 4.222262 5.136336 2.775512 2.873629 4.094960 7.689631 8.933473 1.108073 8.679568 4.745526 6.138744 6.742280 2.381922 4.522049 9.818099 9.045294 1.809412 0.000000 10.630228 2.047643 8.658024 9.304641 7.526711 10.875149 6.123319 5.365125 5.726376 3.329080 3.961578 4.435428 8.588320 9.949872 1.100009 10.093392 6.051224 6.613027 7.908521 3.684084 4.493271 10.734565 10.084670 1.804557 1.804553 0.000000 2.768680 10.077541 6.311546 3.242404 5.345890 1.018887 6.402663 6.663850 7.479035 8.784915 7.898802 8.588792 5.343646 4.477444 10.579108 2.098233 6.103441 7.589598 4.703422 8.299934 9.469824 5.103442 4.565955 10.656049 10.080968 11.615054 0.000000 3.672603 9.466163 6.723296 2.568070 5.163329 1.019904 6.052743 5.954524 7.315383 8.217043 7.126215 8.288430 5.581038 4.911174 9.757958 2.062833 5.175357 7.662483 4.302346 7.331310 9.276119 5.772477 4.702428 9.715419 9.215070 10.821467 1.761633 0.000000 0.9706189 0.1992766 0.1723412 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= 184 184 184 184 184 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7750 NPrTT= 39152 LenC2= 6681 LenP2D= 21555. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 5.31D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 183 184 184 184 184 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1120.18414413671 -1119.94675416063 0.237389976080 -1120.41939157779 -0.472637417155 -1120.46902764231 -0.049636064522 -1120.52131096126 -0.052283318953 -1120.53042903921 -0.009118077946 -1120.53137196310 -0.000942923890 -1120.53147918156 -0.000107218455 -1120.53149604122 -0.000016859669 -1120.53157565867 -0.000079617441 -1120.53157468852 0.000000970143 -1120.53157607087 -0.000001382348 -1120.53157604743 0.000000023445 -1120.53157609125 -0.000000043823 -1120.53157609415 -0.000000002901 -1120.53157609424 -0.000000000090 -1120.53157609426 -0.000000000015 -1120.53157609425 0.000000000001 -1120.53157609 18 1.117011411194e+03 -4.955958449514e+03 1.558095816266e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 939524096 MDV= 767739939 LenX= 767739939 LenY= 767702634 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.00174170e+00 2.08411516e+00 -2.21922189e-01 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 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.029670111 -0.011955776 -0.032331414 0.010357674 -0.002901798 -0.002897111 0.025236761 -0.065080770 -0.024651547 0.039577034 0.030638653 0.057239617 0.005002331 0.002590869 -0.000603902 -0.001523212 0.003481663 -0.002380913 -0.019783966 -0.000176280 0.003892637 -0.004138211 0.000891810 0.001140147 -0.005776874 -0.016732343 -0.002992335 0.004403344 -0.013617625 -0.004449137 0.002182711 0.005352004 0.000972165 -0.000312721 0.004353851 0.001116072 -0.013109071 0.058238840 0.032102503 0.003993113 -0.013403720 0.029988242 0.008573425 -0.010328635 -0.004456098 -0.031325901 -0.009257265 -0.043180705 -0.003864423 0.002676640 0.001493307 0.000705400 0.005782030 0.001311576 -0.002702567 -0.006693616 -0.001756110 0.002582335 0.005425206 0.000805191 0.002645960 -0.001116693 -0.000829420 0.004278013 0.007384513 -0.006082621 0.000745915 0.003157846 -0.006960946 0.000816130 0.006334630 0.007253862 -0.001316772 0.009060789 -0.003209190 0.003818930 0.007467896 0.001117750 -0.004779019 -0.007996548 -0.006033943 0.003383772 0.006423827 0.004382326 0.065080770 0.016951766 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1120.55099282556 -1120.55106885750 -0.000076031947 -1120.55106853917 0.000000318332 -1120.55106915363 -0.000000614456 -1120.55106964716 -0.000000493538 -1120.55106967525 -0.000000028085 -1120.55106967576 -0.000000000506 -1120.55106967591 -0.000000000150 -1120.55106967592 -0.000000000019 -1120.55106967591 0.000000000018 -1120.55106968 10 1.116106239793e+03 -4.920000371974e+03 1.540643154893e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 939524096 MDV= 767739939 LenX= 767739939 LenY= 767702634 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= 18528 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.115686 -18.786505 -18.782406 -18.733939 -14.060076 -14.029713 -10.054695 -10.003385 -9.956421 -9.947389 -9.947340 -9.942570 -9.905982 -9.904741 -9.896313 -9.894488 -7.716755 -5.739871 -5.734940 -5.726356 -0.991764 -0.961664 -0.945061 -0.869786 -0.854460 -0.767683 -0.742181 -0.685554 -0.674228 -0.649798 -0.625596 -0.574808 -0.560664 -0.551192 -0.524632 -0.508521 -0.485049 -0.466663 -0.445375 -0.438176 -0.415858 -0.408366 -0.404955 -0.398397 -0.392436 -0.387016 -0.375210 -0.367822 -0.363171 -0.350673 -0.339101 -0.336392 -0.317276 -0.309620 -0.284558 -0.275297 -0.269653 -0.252473 -0.237719 -0.235795 -0.222161 -0.198936 -0.172074 -0.062008 -0.052355 -0.033260 -0.018051 -0.007281 0.023811 0.047388 0.049601 0.086204 0.092887 0.095090 0.110316 0.114598 0.128201 0.140598 0.144925 0.151186 0.162993 0.171053 0.173783 0.187465 0.190832 0.201206 0.204329 0.220842 0.223211 0.234514 0.250116 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15.958166 15.957122 15.958360 15.955293 15.956863 15.954691 15.954872 15.954420 15.954637 18.392559 17.452856 17.460645 17.472636 2.532859 2.538188 2.453582 2.128812 2.119890 1.602789 1.898184 1.762251 1.649238 1.753629 1.688121 1.861806 1.519530 1.642752 1.515659 1.595627 1.276327 1.644482 1.567614 1.793785 1.444108 1.157751 1.965186 1.495996 1.328980 1.347134 1.288283 1.520415 1.476730 1.741481 1.753351 1.671403 1.590638 1.518512 1.684848 2.057206 2.022232 2.348314 2.006597 1.886761 1.151979 2.366990 1.802245 2.096445 2.218487 1.380191 2.056556 2.122884 1.914574 1.771909 1.774012 1.517159 1.248787 1.367661 1.519640 1.773567 1.556738 1.428340 1.551764 1.452073 1.391373 1.190882 1.577522 1.522037 1.572815 1.924881 1.757895 1.509714 1.471799 1.113405 1.454848 1.415763 1.399002 1.851016 1.262866 1.440265 1.770437 2.162059 1.400922 1.581427 1.405471 1.491412 1.450421 1.757853 1.573243 1.947420 2.282949 1.713156 1.790954 2.378643 1.935358 1.646789 2.391698 1.702551 2.085581 2.279384 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H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74108 1.22729 0.97833 1.00773 1.08810 0.84331 1.80510 1.78950 1.79988 0.21016 0.21205 0.21091 0.78034 0.58684 0.71471 0.81753 0.35412 0.65511 1.13233 0.85936 0.94541 0.90200 1.03385 1.08906 1.30559 0.25094 0.27106 0.47540 1.13252 0.85919 0.97350 0.86145 1.28263 1.06769 1.02489 0.41721 0.25884 0.38272 1.13249 0.85925 0.96857 0.86023 1.07426 1.24618 1.06663 0.32111 0.41302 0.31991 1.15914 0.83108 0.82358 0.75818 0.98148 1.00889 1.13263 0.14528 0.14811 0.45466 1.15910 0.83134 0.82592 0.71110 1.07968 0.98143 1.08552 0.34304 0.20162 0.35465 1.17436 0.81414 0.76278 0.30417 0.81208 0.94186 0.82732 -0.11129 -0.19138 0.18163 1.17434 0.81407 0.74526 0.57464 0.91940 0.91097 0.79418 0.16830 0.10709 0.25327 1.17436 0.81408 0.75214 0.54965 0.90644 0.94961 0.76557 0.02479 0.16694 0.22676 1.17446 0.81405 0.77523 0.31484 0.75896 0.95258 0.81949 -0.01691 -0.10503 0.19047 1.17431 0.81415 0.74632 0.51867 0.90670 0.92242 0.80849 0.02178 0.13892 0.27204 1.17435 0.81408 0.74912 0.55934 0.92801 0.90979 0.78819 0.08559 0.09739 0.24613 1.17452 0.81420 0.78734 0.23347 0.88453 0.83997 0.76158 0.02565 0.06444 0.16381 1.17435 0.81406 0.71908 0.86191 0.86359 0.94457 0.83896 0.14273 0.28786 0.17071 1.17435 0.81432 0.74793 0.68571 0.92625 0.74721 0.96189 0.20705 0.08452 0.18911 1.17462 0.81434 0.79200 0.36289 0.79266 0.87762 0.79428 0.12124 0.15004 0.09790 0.51474 0.25114 0.50563 0.18642 0.47445 0.16031 0.51588 0.24533 0.51142 0.23959 0.50370 0.19500 0.50297 0.19704 0.51178 0.26930 0.51185 0.27004 0.51319 0.24272 0.48649 0.16850 0.48419 0.16777 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S O O O N N C C C C C C C C C C H H H H H H H H H H H H 0.177902 -0.264999 -0.260643 -0.261641 -0.443033 -0.573407 0.484333 -0.461529 -0.330342 0.321853 -0.323802 -0.351996 0.250490 -0.817825 -0.538334 0.022407 0.234128 0.307949 0.365239 0.238789 0.248993 0.301299 0.299991 0.218926 0.218109 0.244092 0.345009 0.348041 0.00000 -1.24767203e+00 2.42511746e+00 -3.10850413e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1713 6.1640 -0.7901 6.9769 -72.0487 -97.5023 -101.3538 -2.1602 7.1919 -6.4420 18.2529 -7.2007 -11.0522 -2.1602 7.1919 -6.4420 -5.8360 77.3520 12.1208 19.1995 107.3907 -37.0615 -3.3427 9.6945 -7.1230 33.8805 -5466.5739 -1254.0242 -280.1797 -188.7203 157.4682 -302.5430 16.9057 -61.8397 35.1184 -960.7621 -1031.5952 -248.7211 -130.6772 11.7480 -88.2030 0 -1120.5510697 4.648E-9 6.743E-5 13.5705614,-5.3535573,-8.2170041,-1.6060312,5.3469859,-4.7894646 C01 [X(C10H12N2O3S1)] -1.247672 2.4251175 -0.3108504 @ -0.000046096 0.000104317 -0.000019666 -0.000020731 0.000007485 0.000020108 -0.000019735 -0.000020457 0.000192122 -0.000045786 -0.000011401 0.000113217 -0.000046186 -0.000048242 0.000099887 -0.000058412 0.000013435 -0.000065355 0.000002140 0.000010750 0.000001231 -0.000017387 -0.000004612 -0.000001484 0.000011056 -0.000006018 0.000017205 -0.000027464 -0.000017065 -0.000007357 -0.000003017 -0.000000472 0.000001056 -0.000048965 0.000002231 0.000023020 0.000023390 0.000032017 -0.000446375 0.000033589 0.000016078 0.000067035 0.000095561 0.000012765 -0.000025569 0.000151888 -0.000161036 -0.000073687 0.000010909 -0.000012412 -0.000003766 -0.000007492 0.000011304 -0.000017672 0.000007385 0.000057700 0.000032305 -0.000019360 -0.000017773 0.000004875 0.000000742 0.000012446 0.000001032 -0.000008848 -0.000008756 0.000013208 0.000012216 -0.000001410 0.000041732 0.000001407 0.000000184 -0.000011718 0.000005942 -0.000005264 0.000017795 0.000019748 0.000045707 0.000005935 -0.000039517 0.000000688 0.000043957 0.000033023 -0.000012188 -0.000023073 228.1835999999999 AuxInfo=1/0/N:15,8,9,11,12,14,7,10,13,16,6,5,3,4,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:28SOO1O1NNC3C3C3C3C3C3C3CCC3HHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s2;s8s10;s9s10;s3s5;s1s13;s2;s1s4s6;s8;s9;s5;s11;s12;s14;s14;s15;s15;s15;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000224670 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H12N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.1835999999999 0 1 AuxInfo=1/0/N:15,8,9,11,12,14,7,10,13,16,6,5,3,4,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:28SOO1O1NNC3C3C3C3C3C3C3CCC3HHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s2;s8s10;s9s10;s3s5;s1s13;s2;s1s4s6;s8;s9;s5;s11;s12;s14;s14;s15;s15;s15;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22628.inp" -scrdir="/scratch/" chk=000224670-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 000224670 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 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000453 0.000083 0.026255 0.009615 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.995413e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1142.6999084560 192 444 192 63 63 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1835999999999 AuxInfo=1/0/N:15,8,9,11,12,14,7,10,13,16,6,5,3,4,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:28SOO1O1NNC3C3C3C3C3C3C3CCC3HHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s2;s8s10;s9s10;s3s5;s1s13;s2;s1s4s6;s8;s9;s5;s11;s12;s14;s14;s15;s15;s15;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.811860 0.000000 3.723129 6.626725 0.000000 2.770555 7.748748 4.684408 0.000000 3.444904 5.664409 2.362915 2.873330 0.000000 2.708325 9.376031 5.979457 2.327801 4.693101 0.000000 4.727785 4.241546 3.007552 3.918640 1.423252 5.716809 0.000000 5.510340 3.763288 4.402945 4.017275 2.428865 5.857373 1.417929 0.000000 5.570803 3.695188 2.932453 5.247512 2.506312 6.897620 1.424112 2.450913 0.000000 7.440732 1.406309 5.362674 6.396251 4.260495 8.076739 2.838700 2.441835 2.454363 0.000000 6.842182 2.501376 5.410439 5.370552 3.736378 7.105122 2.462537 1.410621 2.839962 1.416913 0.000000 6.880611 2.387923 4.286414 6.333338 3.772842 7.975314 2.447195 2.812556 1.405202 1.416643 2.450401 0.000000 2.892446 6.628887 1.270363 3.430117 1.383953 4.893954 2.525208 3.755741 3.063528 5.262664 4.976638 4.464225 0.000000 1.903538 8.043776 2.443231 2.968198 2.440993 4.121986 3.826694 4.829925 4.572570 6.652119 6.172435 5.962012 1.534889 0.000000 9.623552 1.462873 7.810967 8.218373 6.523998 9.818042 5.142585 4.297772 4.903200 2.450511 2.888136 3.724543 7.643016 8.959921 0.000000 1.864795 8.475051 4.741670 1.265168 3.420776 1.372003 4.568221 4.873081 5.753945 7.119699 6.211195 6.913872 3.593976 2.852961 9.029287 0.000000 5.295385 4.663257 4.907157 3.329108 2.635025 5.213194 2.179687 1.097109 3.445608 3.433935 2.170298 3.909665 4.016503 4.781564 4.954295 4.319824 0.000000 5.398988 4.565393 2.214304 5.586942 2.750645 7.114401 2.177263 3.437211 1.091407 3.447440 3.931329 2.177905 2.775534 4.300999 5.866989 5.930963 4.343652 0.000000 3.195133 6.180915 3.232316 1.905210 1.034983 3.935376 2.101982 2.564266 3.405853 4.783908 3.972645 4.548885 2.048948 2.477392 6.853985 2.675924 2.315974 3.769589 0.000000 7.548036 2.796595 6.438386 5.781533 4.594565 7.458499 3.444807 2.166075 3.933727 2.194923 1.093926 3.451469 5.905155 6.988082 2.590469 6.689384 2.481797 5.025029 4.642000 0.000000 7.646219 2.563348 4.738421 7.337911 4.676398 8.913757 3.445388 3.906723 2.177137 2.164148 3.432438 1.094359 5.162369 6.693529 4.022508 7.849188 5.003809 2.524343 5.529059 4.346483 0.000000 2.421890 8.773720 2.549862 4.005991 3.347778 4.911285 4.648403 5.773139 5.166026 7.410113 7.067698 6.570506 2.155271 1.099126 9.782430 3.753627 5.813200 4.684086 3.535207 7.938487 7.180045 0.000000 2.452086 8.260062 3.259133 2.560632 2.658184 4.053535 4.050542 4.833715 4.994729 6.860199 6.216158 6.331466 2.206871 1.102813 9.059009 2.760148 4.598091 4.885498 2.367247 6.928347 7.147383 1.810861 0.000000 9.711903 2.133534 7.964471 8.073389 6.513015 9.827227 5.194339 4.222242 5.133663 2.774712 2.874346 4.092376 7.695043 8.940315 1.108028 9.002479 4.746492 6.135349 6.752575 2.384786 4.518603 9.784004 8.907996 0.000000 9.384542 2.133607 7.958477 7.926501 6.514842 9.338881 5.195718 4.222261 5.136335 2.775512 2.873628 4.094960 7.689631 8.933473 1.108074 8.679568 4.745526 6.138744 6.742280 2.381923 4.522049 9.818098 9.045294 1.809411 0.000000 10.630228 2.047643 8.658023 9.304640 7.526711 10.875149 6.123318 5.365124 5.726375 3.329080 3.961577 4.435428 8.588320 9.949872 1.100008 10.093392 6.051224 6.613027 7.908520 3.684085 4.493271 10.734564 10.084669 1.804556 1.804553 0.000000 2.768679 10.077540 6.311546 3.242404 5.345890 1.018887 6.402663 6.663851 7.479035 8.784915 7.898802 8.588791 5.343647 4.477444 10.579108 2.098233 6.103441 7.589598 4.703422 8.299933 9.469824 5.103442 4.565955 10.656049 10.080967 11.615054 0.000000 3.672602 9.466162 6.723296 2.568070 5.163329 1.019904 6.052743 5.954524 7.315383 8.217042 7.126215 8.288429 5.581038 4.911174 9.757958 2.062833 5.175356 7.662483 4.302345 7.331309 9.276118 5.772477 4.702428 9.715419 9.215069 10.821466 1.761633 0.000000 C10H12N2O3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1835999999999 AuxInfo=1/0/N:15,8,9,11,12,14,7,10,13,16,6,5,3,4,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:28SOO1O1NNC3C3C3C3C3C3C3CCC3HHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s2;s8s10;s9s10;s3s5;s1s13;s2;s1s4s6;s8;s9;s5;s11;s12;s14;s14;s15;s15;s15;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9706189 0.1992766 0.1723412 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= 7750 NPrTT= 39152 LenC2= 6681 LenP2D= 21555. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 5.31D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 184 184 184 184 184 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1120.20361880347 -1119.45749580754 0.746122995928 -1120.11498210452 -0.657486296980 -1120.43363832307 -0.318656218551 -1120.49971268288 -0.066074359805 -1120.54406771164 -0.044355028760 -1120.54981006929 -0.005742357652 -1120.55083824334 -0.001028174050 -1120.55095138351 -0.000113140171 -1120.55096600081 -0.000014617302 -1120.55102700461 -0.000061003799 -1120.55102618573 0.000000818882 -1120.55102732958 -0.000001143851 -1120.55102736320 -0.000000033617 -1120.55102742963 -0.000000066431 -1120.55102743518 -0.000000005551 -1120.55102743522 -0.000000000044 -1120.55102743525 -0.000000000032 -1120.55102743526 -0.000000000012 -1120.55102744 19 1.116106506256e+03 -4.920000747797e+03 1.540643305649e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378906. IVT= 131818 IEndB= 131818 NGot= 939524096 MDV= 767739623 LenX= 767739623 LenY= 767702318 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= 18528 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175255524. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.34D-15 1.15D-09 XBig12= 4.84D+02 1.47D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.34D-15 1.15D-09 XBig12= 1.72D+02 2.23D+00. 84 vectors produced by pass 2 Test12= 9.34D-15 1.15D-09 XBig12= 7.32D-01 7.87D-02. 84 vectors produced by pass 3 Test12= 9.34D-15 1.15D-09 XBig12= 5.87D-04 2.34D-03. 69 vectors produced by pass 4 Test12= 9.34D-15 1.15D-09 XBig12= 1.12D-07 3.13D-05. 14 vectors produced by pass 5 Test12= 9.34D-15 1.15D-09 XBig12= 9.30D-12 2.98D-07. 3 vectors produced by pass 6 Test12= 9.34D-15 1.15D-09 XBig12= 2.16D-15 7.24D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 422 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 231.121 13.497 162.514 -3.535 -7.800 87.477 381.850 40.995 351.447 -15.294 -43.641 163.912 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1381.400S Sat Dec 2 02:47:08 2017 -88.11565 -18.78651 -18.78240 -18.73395 -14.06007 -14.02972 -10.05467 -10.00339 -9.95643 -9.94739 -9.94733 -9.94258 -9.90599 -9.90475 -9.89632 -9.89450 -7.71672 -5.73984 -5.73491 -5.72632 -0.99176 -0.96167 -0.94507 -0.86978 -0.85447 -0.76769 -0.74217 -0.68556 -0.67423 -0.64980 -0.62560 -0.57481 -0.56067 -0.55119 -0.52463 -0.50853 -0.48506 -0.46667 -0.44537 -0.43817 -0.41586 -0.40837 -0.40495 -0.39839 -0.39244 -0.38701 -0.37521 -0.36782 -0.36317 -0.35068 -0.33910 -0.33639 -0.31728 -0.30962 -0.28456 -0.27530 -0.26965 -0.25247 -0.23770 -0.23580 -0.22217 -0.19894 -0.17208 -0.06201 -0.05235 -0.03326 -0.01805 -0.00728 0.02381 0.04739 0.04960 0.08621 0.09288 0.09508 0.11031 0.11459 0.12821 0.14060 0.14493 0.15119 0.16299 0.17105 0.17377 0.18745 0.19082 0.20121 0.20433 0.22085 0.22324 0.23451 0.25011 0.26231 0.27090 0.27524 0.28256 0.28916 0.29954 0.30119 0.30612 0.31378 0.32161 0.33840 0.34426 0.34977 0.36305 0.36631 0.38197 0.38441 0.39121 0.40512 0.40679 0.41375 0.42112 0.42889 0.44044 0.44325 0.45062 0.46918 0.47452 0.48544 0.49669 0.49809 0.51529 0.52569 0.54890 0.56974 0.58362 0.59934 0.62130 0.63948 0.64584 0.65544 0.66681 0.67805 0.71922 0.72354 0.74434 0.76519 0.78237 0.78934 0.79538 0.81118 0.85494 0.86770 0.88949 0.90677 0.92821 0.93876 0.94679 0.95367 0.98811 1.00960 1.03028 1.04258 1.04366 1.04735 1.05278 1.06624 1.10127 1.10841 1.16365 1.19727 1.24067 1.26074 1.29519 1.32408 1.36270 1.43097 1.48336 1.64746 1.68809 1.79537 5.10535 5.11340 5.19297 7.36921 22.28656 22.33207 22.42405 22.51606 22.54837 22.58252 22.59173 22.63237 22.71606 22.78172 31.40637 31.52541 41.49803 41.55219 41.56451 191.60972 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S O O O N N C C C C C C C C C C H H H H H H H H H H H H 0.177683 -0.264982 -0.260601 -0.261720 -0.443005 -0.573451 0.484114 -0.461492 -0.330291 0.321831 -0.323771 -0.352003 0.250504 -0.817772 -0.538281 0.022737 0.234129 0.307996 0.365213 0.238794 0.248991 0.301272 0.299968 0.218910 0.218099 0.244082 0.345010 0.348038 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S O O O N N C C C C C C C C C C 0.177683 -0.264982 -0.260601 -0.261720 -0.077792 0.119597 0.484114 -0.227363 -0.022295 0.321831 -0.084977 -0.103013 0.250504 -0.216533 0.142810 0.022737 0.00000 1.08451794e+00 -2.52152346e+00 -6.45064727e-03 2.31120948e+02 1.34966210e+01 1.62513626e+02 -3.53483540e+00 -7.80008445e+00 8.74767538e+01 -10.1807 -6.6667 -2.8280 -0.0019 -0.0018 0.0005 32.9249 35.9951 59.1230 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.8952 35.9656 59.1194 67.5340 79.3533 110.2905 143.0017 146.3846 192.5534 205.3489 222.8167 248.3014 316.0615 348.0671 370.2808 397.0863 416.5711 439.7107 443.6190 472.7880 493.2536 527.3198 546.1825 560.5763 613.8032 624.8958 643.4356 651.7063 724.7926 731.0404 749.9581 798.7441 821.7278 849.9051 861.8693 898.8639 929.4813 938.3143 985.1498 988.8013 1001.6927 1061.0411 1112.7435 1117.5701 1142.5916 1156.5754 1181.1963 1219.7322 1233.2674 1244.3820 1276.3909 1284.9358 1306.4961 1374.9372 1413.4277 1425.9253 1436.2904 1465.9152 1473.3526 1503.3353 1541.4501 1590.6613 1595.9217 1620.1343 1629.2638 1652.1994 2953.8200 3039.3465 3044.1612 3121.7264 3123.3725 3143.8454 3160.4359 3163.1623 3193.7862 3317.0142 3521.9811 3673.9179 4.5944 4.7700 6.6185 5.6426 6.6413 4.7291 5.4723 6.4758 5.3550 2.6057 3.8291 1.4652 3.4709 5.5648 4.7685 5.4343 3.0581 3.4719 7.4844 1.3178 3.9026 2.5557 1.2677 5.6539 3.7280 7.1521 4.1254 5.3680 3.9430 5.2195 5.8542 1.3525 3.2373 1.4470 1.2884 2.2585 1.4004 5.7805 1.3131 8.2938 2.6639 2.0330 1.2601 1.3218 1.2819 1.3314 1.2400 2.3825 2.7317 1.2591 3.1104 2.3181 1.4350 6.3318 1.1175 3.8324 1.1727 1.0505 1.0750 2.4900 2.4098 1.9520 4.2160 2.3591 6.3610 3.2953 1.0332 1.1037 1.0606 1.0959 1.0924 1.1045 1.0907 1.0936 1.0955 1.0816 1.0449 1.1051 0.0029 0.0036 0.0136 0.0152 0.0246 0.0339 0.0659 0.0818 0.1170 0.0647 0.1120 0.0532 0.2043 0.3972 0.3852 0.5049 0.3127 0.3955 0.8678 0.1736 0.5594 0.4187 0.2228 1.0468 0.8275 1.6455 1.0063 1.3433 1.2204 1.6435 1.9399 0.5084 1.2879 0.6158 0.5639 1.0751 0.7128 2.9986 0.7508 4.7777 1.5748 1.3485 0.9193 0.9727 0.9860 1.0493 1.0193 2.0884 2.4479 1.1487 2.9856 2.2550 1.4431 7.0525 1.3154 4.5911 1.4253 1.3300 1.3749 3.3156 3.3735 2.9100 6.3267 3.6484 9.9485 5.3000 5.3115 6.0070 5.7908 6.2923 6.2790 6.4317 6.4186 6.4470 6.5835 7.0116 7.6364 8.7882 2.5687 1.9129 1.6058 0.9536 7.4001 13.9868 5.3242 3.0387 7.7338 3.7401 8.0601 0.3896 7.4992 0.4341 5.2445 1.9429 0.0222 7.2578 4.0927 3.5971 18.8681 29.4359 264.3336 15.7538 52.8244 1.5419 64.1072 7.8605 1.3386 8.9597 11.0307 4.9143 21.8782 31.6370 155.4202 2.6461 11.8254 2.4531 2.1261 44.7904 17.6380 7.0261 0.2665 23.3368 31.7688 1.5719 60.7561 153.5394 69.8349 23.3674 224.7000 10.6294 3.8486 58.9632 29.5130 1.7839 14.5377 13.0139 88.8075 205.1468 293.6688 76.8622 138.9185 299.9922 6.6755 242.6555 80.7316 53.5493 6.6911 41.5229 0.2437 0.0308 7.1868 11.4463 5.6500 290.0147 82.7695 44.4430 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.04 -0.01 0.01 -0.07 0.07 0.14 -0.04 -0.01 -0.01 0.00 -0.02 -0.05 -0.01 -0.05 -0.13 0.24 0.01 0.19 -0.02 -0.03 -0.10 -0.01 -0.06 -0.21 -0.05 0.03 0.07 -0.05 0.03 0.04 -0.02 -0.03 -0.14 -0.06 0.05 0.14 -0.03 -0.02 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