Gaussian 09 GINC-KIMIK2077 CBGUSER 000232264 EM64L-G09RevD.01 20-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 216.17619999999988 0 1 AuxInfo=1/0/N:12,13,8,9,10,11,14,15,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.1,14.1/rA:27SO1O1NNNNC3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;;;;s4;s5;;s8;s1s8;s1s9;s8;s9;s2s4s10;s3s5s11;s12;s12;s12;s13;s13;s13;s4;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28231.inp" -scrdir="/scratch/" chk=000232264.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000232264 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 32 16 16 14 14 14 14 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 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 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 (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 1 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 11 12 12 12 13 13 13 10 11 14 15 6 14 22 7 15 23 24 25 26 27 9 10 12 11 13 14 15 16 17 18 19 20 21 1.7336 1.7336 1.2237 1.2237 1.4192 1.4031 1.0219 1.4192 1.4031 1.0219 1.0317 1.0312 1.0317 1.0311 1.4666 1.3713 1.4787 1.3713 1.4787 1.4685 1.4685 1.1006 1.1 1.1088 1.1006 1.1 1.1088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 6 6 14 7 7 15 4 4 24 5 5 26 9 9 10 8 8 11 1 1 8 1 1 9 8 8 8 16 16 17 9 9 9 19 19 20 2 2 4 3 3 5 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 11 14 22 22 15 23 23 24 25 25 26 27 27 10 12 12 11 13 13 8 14 14 9 15 15 16 17 18 17 18 18 19 20 21 20 21 21 4 10 10 5 11 11 92.5929 121.633 112.2961 125.0188 121.6266 112.29 125.0082 110.0078 108.9924 105.3064 110.0117 108.9846 105.3087 112.2785 122.4483 125.2724 112.2788 122.4452 125.2752 111.4172 121.1713 127.3999 111.4167 121.1647 127.4069 111.6153 112.0772 111.7146 107.4334 107.0834 106.6109 111.6209 112.0655 111.7184 107.4344 107.0899 106.6057 119.2221 125.0916 115.6819 119.225 125.0891 115.6814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 10 10 14 14 22 22 6 6 22 22 15 15 23 23 7 7 23 23 10 10 12 12 9 9 12 12 9 9 9 10 10 10 8 8 13 13 8 8 8 11 11 11 1 1 8 8 1 1 9 9 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 10 10 11 11 6 6 6 6 14 14 14 14 7 7 7 7 15 15 15 15 9 9 9 9 10 10 10 10 12 12 12 12 12 12 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 8 14 9 15 24 25 24 25 2 10 2 10 26 27 26 27 3 11 3 11 11 13 11 13 1 14 1 14 16 17 18 16 17 18 1 15 1 15 19 20 21 19 20 21 2 4 2 4 3 5 3 5 0.4086 179.2549 0.4114 179.2582 -47.4736 67.5147 121.3495 -123.6621 -2.1602 178.5619 -169.5104 11.2117 -47.2896 67.6992 121.4123 -123.5989 -2.2056 178.5295 -169.4192 11.3159 1.4099 -178.8906 -178.8996 0.7999 -1.0764 -179.8338 179.2434 0.486 -74.2527 46.3091 165.885 105.3966 -134.0416 -14.4657 -1.0785 -179.8362 179.2321 0.4744 -74.0964 46.4626 166.0266 105.563 -133.878 -14.314 -149.0595 30.1703 29.5885 -151.1817 -149.056 30.16 29.5925 -151.1915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 162 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 27 27 27 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= 7021 NPrTT= 35330 LenC2= 6303 LenP2D= 20522. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 9.44D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00285 0.01041 0.01045 0.01048 0.01183 0.01364 0.01383 0.01443 0.01473 0.01645 0.01649 0.01703 0.01752 0.02001 0.02082 0.03175 0.04821 0.04885 0.05344 0.07170 0.07348 0.07491 0.07567 0.14500 0.15868 0.15934 0.15965 0.16000 0.16000 0.16000 0.16004 0.16029 0.16039 0.16094 0.16222 0.19828 0.22010 0.22035 0.24196 0.24962 0.24998 0.24998 0.25000 0.25008 0.25331 0.25425 0.27787 0.30453 0.31478 0.32731 0.32962 0.33616 0.33619 0.33685 0.33772 0.34725 0.34870 0.35717 0.35924 0.36881 0.41218 0.42525 0.42576 0.42582 0.42608 0.42785 0.44040 0.44045 0.45108 0.46088 0.47564 0.53160 0.86220 0.93782 RFO step: Lambda=-4.84183618D-07. 1 2 3 0.00200797 0.00000397 0.00000000 0.00000412 0.00000056 0.00000056 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 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 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 3.43218 3.43221 2.40700 2.40701 2.68078 2.63869 1.93142 2.68072 2.63867 1.93142 1.94764 1.94666 1.94763 1.94666 2.75300 2.63953 2.85428 2.63958 2.85434 2.80859 2.80862 2.09105 2.09170 2.07637 2.09107 2.09167 2.07635 1.57340 2.13081 2.01293 2.13589 2.13082 2.01297 2.13580 1.92646 1.92487 1.92281 1.92644 1.92498 1.92289 1.98135 2.12189 2.17984 1.98136 2.12188 2.17984 1.94429 2.09768 2.24119 1.94426 2.09762 2.24128 1.92921 1.92564 1.94070 1.86494 1.91373 1.88763 1.92931 1.92543 1.94060 1.86498 1.91372 1.88782 2.10502 2.15275 2.02541 2.10501 2.15288 2.02530 0.00531 -3.12945 0.00355 -3.13054 -1.01526 1.11347 2.03774 -2.11671 0.03341 -3.10925 -3.01335 0.12717 -1.01420 1.11470 2.03830 -2.11598 0.03254 -3.10895 -3.01369 0.12800 0.01589 -3.14025 -3.14108 -0.01403 -0.01272 3.12134 -3.13834 -0.00428 -1.00103 1.05788 -3.13086 2.12337 -2.10090 -0.00646 -0.01137 3.12195 -3.13785 -0.00453 -1.00263 1.05626 -3.13245 2.12270 -2.10160 -0.00712 -2.82318 0.31951 0.32652 -2.81397 -2.82407 0.31742 0.32644 -2.81526 0.00004 0.00004 -0.00020 -0.00020 -0.00017 0.00012 0.00001 -0.00017 0.00014 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00008 -0.00008 -0.00006 -0.00011 -0.00007 -0.00003 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00004 0.00005 -0.00002 0.00004 0.00005 -0.00002 -0.00001 -0.00002 0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00006 0.00005 0.00001 0.00000 0.00000 0.00002 0.00003 0.00001 -0.00001 -0.00003 -0.00002 0.00000 0.00004 0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00005 -0.00004 -0.00002 -0.00001 0.00002 -0.00003 -0.00002 0.00002 0.00000 0.00001 0.00004 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00004 -0.00001 0.00002 0.00000 -0.00002 0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00002 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00003 -0.00001 0.00019 0.00019 -0.00009 -0.00009 -0.00022 0.00004 0.00002 -0.00021 0.00005 0.00002 -0.00004 -0.00004 -0.00003 -0.00003 0.00002 -0.00020 0.00001 -0.00020 0.00001 -0.00015 -0.00015 -0.00001 -0.00010 0.00007 -0.00001 -0.00010 0.00007 -0.00006 -0.00001 -0.00002 -0.00011 -0.00003 -0.00002 -0.00009 0.00014 0.00023 0.00001 0.00014 0.00022 0.00000 0.00006 0.00010 -0.00016 0.00006 0.00011 -0.00018 -0.00003 -0.00019 0.00021 -0.00003 -0.00015 0.00018 0.00003 0.00007 -0.00007 0.00016 -0.00032 0.00014 0.00001 0.00010 -0.00007 0.00017 -0.00033 0.00013 0.00003 -0.00009 0.00006 0.00001 -0.00012 0.00011 -0.00042 -0.00056 0.00015 -0.00024 0.00245 0.00271 0.00075 0.00101 -0.00068 0.00000 0.00113 0.00181 0.00240 0.00265 0.00066 0.00090 -0.00032 -0.00042 0.00155 0.00145 -0.00048 -0.00046 -0.00027 -0.00025 0.00058 0.00073 0.00036 0.00051 -0.00470 -0.00443 -0.00426 -0.00446 -0.00419 -0.00402 0.00015 0.00057 0.00013 0.00056 -0.00454 -0.00427 -0.00408 -0.00453 -0.00425 -0.00407 0.00271 0.00201 0.00254 0.00185 0.00241 0.00252 0.00195 0.00206 0.00012 0.00012 -0.00015 -0.00015 -0.00033 0.00023 0.00002 -0.00033 0.00025 0.00001 -0.00004 -0.00005 -0.00004 -0.00005 0.00016 -0.00008 -0.00017 -0.00012 -0.00018 -0.00005 -0.00005 0.00002 0.00006 0.00000 0.00002 0.00005 0.00001 -0.00012 -0.00003 0.00020 -0.00023 -0.00004 0.00015 -0.00017 0.00033 0.00035 0.00010 0.00031 0.00034 0.00010 -0.00006 -0.00012 0.00018 -0.00002 -0.00008 0.00009 0.00010 -0.00023 0.00012 0.00009 -0.00008 0.00000 0.00007 0.00017 0.00011 -0.00009 0.00000 -0.00028 0.00003 0.00022 0.00010 -0.00009 0.00000 -0.00028 0.00001 0.00021 -0.00023 -0.00001 0.00008 -0.00007 -0.00091 -0.00053 0.00115 0.00039 0.00093 0.00152 0.00023 0.00082 -0.00024 -0.00037 0.00049 0.00036 0.00112 0.00168 0.00045 0.00100 -0.00014 -0.00047 0.00056 0.00024 0.00042 -0.00013 0.00030 -0.00026 0.00048 0.00005 0.00061 0.00018 0.00334 0.00338 0.00321 0.00320 0.00324 0.00307 -0.00111 -0.00028 -0.00054 0.00030 0.00352 0.00356 0.00343 0.00290 0.00294 0.00281 -0.00131 -0.00118 -0.00085 -0.00072 -0.00081 -0.00048 -0.00171 -0.00137 0.00031 0.00032 -0.00025 -0.00024 -0.00055 0.00027 0.00003 -0.00054 0.00030 0.00003 -0.00007 -0.00009 -0.00007 -0.00008 0.00018 -0.00029 -0.00016 -0.00032 -0.00017 -0.00021 -0.00020 0.00001 -0.00004 0.00007 0.00000 -0.00004 0.00009 -0.00017 -0.00005 0.00019 -0.00033 -0.00006 0.00012 -0.00026 0.00047 0.00058 0.00012 0.00046 0.00056 0.00010 -0.00001 -0.00002 0.00003 0.00004 0.00003 -0.00008 0.00008 -0.00042 0.00034 0.00006 -0.00023 0.00018 0.00010 0.00025 0.00004 0.00007 -0.00032 -0.00014 0.00004 0.00033 0.00003 0.00008 -0.00033 -0.00015 0.00004 0.00012 -0.00016 0.00000 -0.00004 0.00004 -0.00133 -0.00108 0.00130 0.00015 0.00338 0.00423 0.00098 0.00183 -0.00092 -0.00037 0.00162 0.00217 0.00352 0.00433 0.00110 0.00191 -0.00046 -0.00089 0.00211 0.00168 -0.00006 -0.00060 0.00003 -0.00051 0.00106 0.00078 0.00096 0.00069 -0.00136 -0.00105 -0.00104 -0.00126 -0.00095 -0.00095 -0.00097 0.00029 -0.00041 0.00085 -0.00103 -0.00070 -0.00065 -0.00163 -0.00130 -0.00125 0.00140 0.00083 0.00169 0.00112 0.00160 0.00204 0.00024 0.00068 3.43250 3.43253 2.40675 2.40677 2.68023 2.63895 1.93145 2.68018 2.63897 1.93145 1.94757 1.94658 1.94756 1.94658 2.75318 2.63924 2.85412 2.63925 2.85417 2.80838 2.80842 2.09106 2.09167 2.07644 2.09107 2.09163 2.07644 1.57323 2.13076 2.01311 2.13556 2.13075 2.01309 2.13554 1.92692 1.92545 1.92293 1.92690 1.92554 1.92299 1.98134 2.12187 2.17986 1.98141 2.12191 2.17976 1.94437 2.09726 2.24153 1.94432 2.09739 2.24146 1.92932 1.92589 1.94074 1.86502 1.91340 1.88749 1.92935 1.92576 1.94063 1.86506 1.91339 1.88767 2.10506 2.15287 2.02525 2.10501 2.15284 2.02534 0.00399 -3.13054 0.00485 -3.13038 -1.01188 1.11770 2.03872 -2.11488 0.03249 -3.10962 -3.01173 0.12935 -1.01067 1.11903 2.03940 -2.11408 0.03208 -3.10984 -3.01157 0.12969 0.01584 -3.14085 -3.14105 -0.01454 -0.01167 3.12212 -3.13738 -0.00359 -1.00239 1.05683 -3.13190 2.12211 -2.10185 -0.00740 -0.01233 3.12224 -3.13825 -0.00368 -1.00366 1.05556 -3.13310 2.12107 -2.10290 -0.00838 -2.82178 0.32034 0.32821 -2.81285 -2.82248 0.31946 0.32668 -2.81458 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000199 0.000046 0.009775 0.002008 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.658304e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 11 12 12 12 13 13 13 10 11 14 15 6 14 22 7 15 23 24 25 26 27 9 10 12 11 13 14 15 16 17 18 19 20 21 1.8162 1.8162 1.2737 1.2737 1.4186 1.3963 1.0221 1.4186 1.3963 1.0221 1.0306 1.0301 1.0306 1.0301 1.4568 1.3968 1.5104 1.3968 1.5105 1.4862 1.4863 1.1065 1.1069 1.0988 1.1065 1.1069 1.0988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 6 6 14 7 7 15 4 4 24 5 5 26 9 9 10 8 8 11 1 1 8 1 1 9 8 8 8 16 16 17 9 9 9 19 19 20 2 2 4 3 3 5 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 11 14 22 22 15 23 23 24 25 25 26 27 27 10 12 12 11 13 13 8 14 14 9 15 15 16 17 18 17 18 18 19 20 21 20 21 21 4 10 10 5 11 11 90.1491 122.0862 115.3323 122.3775 122.0867 115.3348 122.3722 110.3778 110.2869 110.1688 110.3769 110.2932 110.1735 113.523 121.5751 124.8955 113.5238 121.5748 124.8956 111.3996 120.1883 128.4107 111.398 120.1847 128.4157 110.5359 110.3313 111.1938 106.8533 109.6484 108.1535 110.5414 110.3193 111.1884 106.8555 109.648 108.1641 120.6088 123.3436 116.0476 120.6081 123.3507 116.0412 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-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 11 11 10 10 14 14 22 22 6 6 22 22 15 15 23 23 7 7 23 23 10 10 12 12 9 9 12 12 9 9 9 10 10 10 8 8 13 13 8 8 8 11 11 11 1 1 8 8 1 1 9 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 10 10 11 11 6 6 6 6 14 14 14 14 7 7 7 7 15 15 15 15 9 9 9 9 10 10 10 10 12 12 12 12 12 12 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 8 14 9 15 24 25 24 25 2 10 2 10 26 27 26 27 3 11 3 11 11 13 11 13 1 14 1 14 16 17 18 16 17 18 1 15 1 15 19 20 21 19 20 21 2 4 2 4 3 5 3 0.3044 -179.3044 0.2036 -179.3665 -58.1703 63.7972 116.7538 -121.2786 1.9145 -178.1468 -172.6522 7.2865 -58.1093 63.8678 116.786 -121.237 1.8646 -178.1298 -172.6716 7.334 0.9107 -179.923 -179.9704 -0.8041 -0.7291 178.8394 -179.8138 -0.2454 -57.3549 60.6123 -179.3849 121.6601 -120.3727 -0.3699 -0.6514 178.8743 -179.7854 -0.2597 -57.4464 60.5195 -179.476 121.6216 -120.4125 -0.408 -161.7565 18.3066 18.7083 -161.2285 -161.8074 18.1868 18.7034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.17619999999988 AuxInfo=1/0/N:12,13,8,9,10,11,14,15,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.1,14.1/rA:27SO1O1NNNNC3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;;;;s4;s5;;s8;s1s8;s1s9;s8;s9;s2s4s10;s3s5s11;s12;s12;s12;s13;s13;s13;s4;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.894953 0.000000 3.894874 7.217891 0.000000 3.065939 2.267713 6.809752 0.000000 3.065742 6.809655 2.267758 6.077848 0.000000 4.455044 2.748762 8.225041 1.419181 7.419331 0.000000 4.454988 8.224967 2.748730 7.419535 1.419206 8.733451 0.000000 2.573346 3.053103 4.450856 3.696593 4.730477 4.951001 6.093737 0.000000 2.573351 4.450792 3.053190 4.730498 3.696665 6.093794 4.950980 1.466578 0.000000 1.733600 2.391620 4.859341 2.431283 4.565078 3.762793 5.981178 1.371330 2.357179 0.000000 1.733624 4.859347 2.391593 4.565223 2.431290 5.981270 3.762775 2.357173 1.371317 2.506540 0.000000 4.015926 3.080425 5.598425 4.413546 6.131619 5.422657 7.460328 1.478651 2.581528 2.531566 3.749774 0.000000 4.015950 5.598296 3.080655 6.131566 4.413832 7.460343 5.422775 2.581495 1.478656 3.749765 2.531591 3.053269 0.000000 2.792346 1.223658 6.297948 1.403128 5.808971 2.464065 7.217502 2.546219 3.783798 1.468487 3.942774 3.117400 5.101646 0.000000 2.792279 6.297936 1.223657 5.809094 1.403142 7.217538 2.464022 3.783828 2.546287 3.942744 1.468489 5.101726 3.117595 5.341683 0.000000 4.579263 3.735165 5.800563 4.854332 6.633461 5.814930 7.917762 2.144000 3.004216 3.173257 4.206965 1.100607 3.224424 3.715570 5.477415 0.000000 4.644764 3.841708 5.721616 5.354936 6.361085 6.358576 7.620313 2.149176 2.829248 3.329088 4.101453 1.099964 2.878257 4.000343 5.318275 1.773882 0.000000 4.380004 2.293443 6.542741 4.047942 6.818565 4.831690 8.194710 2.151507 3.496457 2.695865 4.498139 1.108783 4.129475 2.723355 5.921717 1.776996 1.771052 0.000000 4.579861 5.799140 3.737438 6.632812 4.856804 7.916934 5.817433 3.003139 2.144061 4.206432 3.174347 3.222325 1.100592 5.476451 3.717677 3.589635 2.680186 4.215965 0.000000 4.644236 5.722458 3.840181 6.360965 5.354046 7.620497 6.357395 2.829881 2.149055 4.101668 3.328295 2.879852 1.099986 5.318645 3.999209 2.683792 2.756197 3.985327 1.773899 0.000000 4.380011 6.542779 2.293541 6.819005 4.047465 8.195235 4.830963 3.496680 2.151549 4.498330 2.695698 4.129852 1.108770 5.921929 2.723089 4.218979 3.983632 5.205537 1.777047 1.771001 0.000000 2.786845 3.207895 6.411626 1.021886 5.635356 2.039301 6.909424 3.954266 4.737665 2.678532 4.345989 4.881862 6.161676 2.158383 5.435193 5.224686 5.846265 4.711866 6.786711 6.420918 6.707923 0.000000 2.787089 6.411598 3.207764 5.635905 1.021859 6.909715 2.039233 4.737494 3.954063 4.345959 2.678502 6.161474 4.881660 5.435291 2.158273 6.786932 6.421007 6.707120 5.226270 5.845349 4.710756 5.245368 0.000000 5.041775 2.610186 8.667507 2.020004 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1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74101 1.22737 0.97762 1.00643 1.08226 0.84397 1.79105 1.80043 1.80671 0.21128 0.20962 0.20920 0.61410 0.73814 0.81059 0.29233 0.51243 0.83435 1.13243 0.85926 0.96958 0.84324 1.17144 1.17522 1.06538 0.30121 0.36764 0.35189 1.13243 0.85926 0.96958 0.84326 1.16929 1.17958 1.06316 0.29927 0.36872 0.35276 1.15920 0.83116 0.82849 0.71108 0.90579 1.04047 1.13492 0.15503 0.25375 0.38915 1.15920 0.83116 0.82851 0.71113 0.90702 1.03572 1.13840 0.15610 0.24753 0.39422 1.15950 0.83091 0.85929 0.78304 0.81391 1.12398 1.07631 0.11076 0.40699 0.32778 1.15950 0.83091 0.85930 0.78304 0.81493 1.12691 1.07237 0.11086 0.41220 0.32252 1.17437 0.81384 0.75821 0.33886 0.90677 0.91711 0.77133 -0.04790 -0.19655 0.17819 1.17437 0.81384 0.75821 0.33888 0.90702 0.91681 0.77139 -0.04844 -0.19643 0.17860 1.17423 0.81379 0.73693 0.71003 0.88885 0.89895 0.87338 0.03967 0.01171 0.32985 1.17423 0.81379 0.73693 0.71003 0.88779 0.90001 0.87335 0.03889 0.01273 0.32968 1.17411 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AuxInfo=1/0/N:12,13,8,9,10,11,14,15,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.1,14.1/rA:27SO1O1NNNNC3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;;;;s4;s5;;s8;s1s8;s1s9;s8;s9;s2s4s10;s3s5s11;s12;s12;s12;s13;s13;s13;s4;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.046927 0.000000 4.047082 7.349955 0.000000 3.061872 2.320195 6.990248 0.000000 3.061239 6.990386 2.320185 6.069325 0.000000 4.446952 2.800693 8.406467 1.418605 7.402474 0.000000 4.446345 8.406569 2.800656 7.402302 1.418578 8.702478 0.000000 2.664761 3.074398 4.486453 3.765103 4.787848 5.026861 6.153971 0.000000 2.664769 4.486273 3.074648 4.787767 3.765246 6.153890 5.027031 1.456825 0.000000 1.816233 2.431539 4.974518 2.445660 4.630271 3.780189 6.045884 1.396778 2.386970 0.000000 1.816248 4.974478 2.431640 4.630382 2.445582 6.046047 3.780110 2.387003 1.396804 2.571891 0.000000 4.138986 3.054530 5.620196 4.526657 6.225208 5.550334 7.557132 1.510419 2.589991 2.578026 3.802818 0.000000 4.139029 5.620045 3.054847 6.225000 4.527096 7.556900 5.550862 2.590015 1.510451 3.802814 2.578080 3.038646 0.000000 2.867461 1.273728 6.439814 1.396332 5.890624 2.463049 7.295428 2.596046 3.830207 1.486243 4.026355 3.185123 5.166123 0.000000 2.867437 6.439852 1.273734 5.890710 1.396324 7.295601 2.463024 3.830281 2.596140 4.026361 1.486259 5.166191 3.185286 5.444564 0.000000 4.721763 3.860588 5.670241 5.197005 6.599556 6.214048 7.866447 2.162953 2.882658 3.302991 4.166130 1.106534 2.971623 3.951818 5.414545 0.000000 4.717902 3.689097 5.787372 5.320210 6.494252 6.317778 7.776214 2.160630 2.901283 3.293970 4.175247 1.106882 3.002128 3.940023 5.422660 1.777582 0.000000 4.483039 2.248224 6.567938 4.098737 6.932248 4.904366 8.310846 2.165326 3.502028 2.709441 4.551433 1.098770 4.124178 2.753906 5.991415 1.802595 1.786151 0.000000 4.721642 5.671252 3.860334 6.600368 5.197295 7.867375 6.214364 2.883376 2.163059 4.166797 3.302908 2.972925 1.106544 5.415436 3.951569 3.059732 2.534383 4.035782 0.000000 4.718000 5.785828 3.690099 6.492801 5.320713 7.774537 6.318502 2.900484 2.160492 4.174438 3.294086 3.000726 1.106864 5.421465 3.940562 2.531735 3.128811 4.061406 1.777602 0.000000 4.482995 6.567837 2.248347 6.931937 4.099294 8.310545 4.905048 3.501996 2.165278 4.551357 2.709392 4.124154 1.098759 5.991289 2.754000 4.034154 4.063135 5.200167 1.802590 1.786247 0.000000 2.632747 3.247035 6.560862 1.022061 5.467243 2.073109 6.732780 3.997517 4.756964 2.642378 4.330404 5.003296 6.239401 2.126689 5.430153 5.592848 5.824716 4.758596 6.749387 6.538973 6.814207 0.000000 2.631623 6.561099 3.247011 5.467445 1.022064 6.733224 2.073115 4.756992 3.997574 4.330253 2.642207 6.239623 5.003696 5.430111 2.126631 6.748730 6.540244 6.814631 5.593235 5.824994 4.759172 4.845429 0.000000 5.048645 2.760233 8.854442 2.023091 8.066772 1.030648 9.391859 5.211484 6.440764 4.121567 6.505282 5.501204 7.757540 2.733830 7.820556 6.049927 6.329333 4.738012 8.063190 7.838213 8.582229 2.737820 7.479099 0.000000 4.838635 2.849528 8.824191 2.021626 7.743274 1.030131 9.047210 5.336176 6.498825 4.122902 6.424205 5.785655 7.883988 2.767945 7.681995 6.572703 6.410270 5.086011 8.068342 8.188467 8.657300 2.758905 7.013379 1.689830 0.000000 5.047858 8.854939 2.759733 8.066968 2.023052 9.392307 1.030643 6.440986 5.211639 6.505301 4.121354 7.758061 5.501776 7.820701 2.733414 8.062383 7.840291 8.582969 6.050244 6.330168 4.738809 7.478966 2.737973 10.073740 9.678295 0.000000 4.838476 8.823873 2.850139 7.742491 2.021674 9.046437 1.030127 6.498915 5.336565 6.423924 4.123119 7.884072 5.786384 7.681473 2.768467 8.067302 8.190110 8.657197 6.573218 6.411273 5.086801 7.012322 2.758769 9.677011 9.490835 1.689872 0.000000 0.9014711 0.3086252 0.2338559 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= 173 173 173 173 173 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7021 NPrTT= 35330 LenC2= 6272 LenP2D= 20346. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 9.71D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 173 173 173 173 173 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1078.13485383966 -1077.63481635925 0.500037480409 -1078.39674458548 -0.761928226229 -1078.52709071600 -0.130346130519 -1078.56456087586 -0.037470159864 -1078.58267298912 -0.018112113256 -1078.58358662533 -0.000913636214 -1078.58363312790 -0.000046502566 -1078.58364138633 -0.000008258435 -1078.58362322621 0.000018160119 -1078.58362333003 -0.000000103816 -1078.58362337273 -0.000000042697 -1078.58362342676 -0.000000054032 -1078.58362345556 -0.000000028806 -1078.58362345625 -0.000000000685 -1078.58362345631 -0.000000000061 -1078.58362345631 0.000000000003 -1078.58362346 17 1.075323965864e+03 -4.766587772397e+03 1.497337912590e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 402653184 MDV= 263863494 LenX= 263863494 LenY= 263829929 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.60149447e-04 -2.21845646e-02 -6.66295811e-04 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 16 8 8 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.000258495 0.056582815 -0.000503968 -0.046473541 -0.040220715 0.029846804 0.046862169 -0.040312471 -0.029110479 0.004082811 0.005868931 -0.007691731 -0.004109677 0.005931466 0.007610410 -0.008400756 -0.001799318 0.007619580 0.008393635 -0.001817402 -0.007613549 0.022671436 -0.011771826 0.002921652 -0.022569198 -0.012036537 -0.002699844 -0.015833371 -0.004959559 0.000581893 0.015888138 -0.004796782 -0.000484100 -0.019417610 -0.011995969 0.003067230 0.019526301 -0.011867376 -0.002832404 0.030309203 0.041989081 -0.027180768 -0.030715736 0.042173709 0.026394044 0.001984433 -0.002948748 -0.003709358 0.003671059 -0.002076516 0.001131567 0.004863615 0.000751034 -0.001587659 -0.001973108 -0.002903519 0.003758334 -0.003635273 -0.002136830 -0.001102679 -0.004876704 0.000738262 0.001549046 0.004507736 -0.003990557 0.001767769 -0.004490277 -0.004047370 -0.001686513 0.000751015 -0.002548711 -0.006130154 0.001140476 0.005358590 0.002370544 -0.000728968 -0.002479463 0.006177054 -0.001169315 0.005315781 -0.002462721 0.056582815 0.016916759 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1078.60049260177 -1078.60140677625 -0.000914174474 -1078.60140104161 0.000005734640 -1078.60141225545 -0.000011213840 -1078.60141418447 -0.000001929026 -1078.60157332890 -0.000159144424 -1078.60157334626 -0.000000017362 -1078.60157325687 0.000000089391 -1078.60157348019 -0.000000223317 -1078.60157348401 -0.000000003828 -1078.60157348433 -0.000000000317 -1078.60157348435 -0.000000000021 -1078.60157348440 -0.000000000048 -1078.60157348 13 1.074411217857e+03 -4.733043130551e+03 1.481187528908e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 402653184 MDV= 263863494 LenX= 263863494 LenY= 263829929 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= 16653 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 -88.137244 -18.748361 -18.748356 -14.060802 -14.060790 -14.028481 -14.028470 -10.021872 -10.021855 -9.958090 -9.958072 -9.941562 -9.941371 -9.895809 -9.895793 -7.739113 -5.761208 -5.756473 -5.750301 -0.967733 -0.967498 -0.900620 -0.900613 -0.829689 -0.757242 -0.750413 -0.716622 -0.703156 -0.639109 -0.619501 -0.603044 -0.563711 -0.540537 -0.508229 -0.484111 -0.471525 -0.470886 -0.458812 -0.447719 -0.440943 -0.404256 -0.403601 -0.372833 -0.371903 -0.370460 -0.363967 -0.356458 -0.353092 -0.333848 -0.331531 -0.321961 -0.317529 -0.239876 -0.236862 -0.232860 -0.230610 -0.224292 -0.222345 -0.219872 -0.217002 -0.105446 -0.045877 -0.033931 0.008412 0.018606 0.048179 0.048690 0.056445 0.080649 0.083629 0.094662 0.113609 0.118302 0.122826 0.127380 0.138143 0.138470 0.144637 0.156189 0.163358 0.190588 0.202732 0.207581 0.212696 0.221247 0.226999 0.228564 0.231796 0.275247 0.288908 0.289421 0.312194 0.314158 0.320036 0.321030 0.332029 0.335233 0.337141 0.363672 0.372959 0.391502 0.395113 0.412424 0.415590 0.420071 0.425778 0.435095 0.445704 0.452789 0.453668 0.477483 0.481226 0.496435 0.499112 0.504609 0.513400 0.514635 0.539876 0.546123 0.557242 0.571239 0.575582 0.610960 0.631068 0.633059 0.657106 0.685140 0.689481 0.755558 0.781358 0.786152 0.789270 0.830452 0.832335 0.837842 0.853150 0.888550 0.905800 0.925159 0.926080 0.938734 0.939626 0.967615 0.968949 0.988972 1.009708 1.021396 1.047880 1.058522 1.089594 1.147413 1.152911 1.189459 1.207677 1.239510 1.249225 1.254583 1.325070 1.358062 1.411529 1.412650 1.664134 1.679759 5.090057 5.128968 5.293231 7.515994 22.299917 22.474701 22.532008 22.610688 22.620482 22.648234 22.683854 22.787155 31.386101 31.391820 31.457964 31.459221 41.539565 41.545969 191.794124 121.095715 29.117767 29.117780 22.046996 22.046996 22.050509 22.050513 15.955797 15.957444 15.952018 15.953942 15.955776 15.953902 15.954424 15.956182 18.391755 17.452826 17.459501 17.470299 2.318194 2.324075 2.294111 2.294252 1.699577 1.903925 1.859811 1.941350 1.695356 1.608577 1.791579 1.776027 1.730426 1.538787 1.549846 1.550152 1.326025 1.312542 1.723800 1.593959 1.825806 0.972365 1.366292 1.935729 1.403430 1.671969 1.899996 1.196385 1.401189 1.537895 1.419107 1.837684 1.520445 1.759515 2.049861 1.875174 1.830132 1.846271 1.732838 2.029125 2.321890 1.882946 1.983834 1.996828 2.175185 2.115177 1.576503 1.913556 1.650360 1.484837 1.899379 1.924357 1.884012 2.012877 1.050473 1.176534 1.378968 1.355249 1.068673 1.198171 1.217082 1.853308 1.455355 1.458388 1.280345 2.198828 1.423118 1.266440 1.223560 1.736212 1.729707 1.672277 1.855180 1.469458 1.610371 1.277078 2.000606 2.689598 1.475359 2.605544 2.625342 1.883862 2.075039 1.671064 2.391622 2.177266 1.875004 1.560315 2.795874 1.848538 2.286428 2.136105 2.120760 3.059404 2.580015 2.474465 2.123032 1.759482 2.165317 2.223183 2.667689 2.427941 2.217299 2.078674 2.356864 2.083322 2.250239 2.628877 2.295523 2.518301 2.275237 2.718560 2.691502 2.771931 2.764025 2.939922 2.661802 3.041746 2.580601 2.751819 2.743627 3.067858 3.244443 2.945195 2.745108 2.922088 2.552830 2.927720 2.983820 2.888818 3.129453 3.232082 2.582759 3.133296 2.840762 2.761756 3.455199 2.976896 3.579838 2.684173 3.521731 3.530638 5.152070 5.147097 13.837367 13.887185 13.866002 29.851886 57.415327 57.412669 57.404141 57.392719 57.397225 57.392538 57.397424 57.393747 80.093627 80.093158 80.053788 80.053061 105.845527 105.844656 495.407801 1.074411217857D+03 PT2452.600S 2017-12-20T10:53:58.000+01:00 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 S O O N N N N C C C C C C C C H H H H H H H H H H H H 0.291111 -0.237298 -0.237310 -0.409058 -0.409011 -0.492462 -0.492522 0.385758 0.385747 -0.477385 -0.477437 -0.826351 -0.826348 0.215523 0.215536 0.238738 0.233520 0.290810 0.238677 0.233549 0.290783 0.330314 0.330294 0.302609 0.299793 0.302646 0.299776 0.00000 -14.02848 -14.02847 -10.02187 -10.02185 -9.95809 -9.95807 -9.94156 -9.94137 -9.89581 -9.89579 -7.73911 -5.76121 -5.75647 -5.75030 -0.96773 -0.96750 -0.90062 -0.90061 -0.82969 -0.75724 -0.75041 -0.71662 -0.70316 -0.63911 -0.61950 -0.60304 -0.56371 -0.54054 -0.50823 -0.48411 -0.47152 -0.47089 -0.45881 -0.44772 -0.44094 -0.40426 -0.40360 -0.37283 -0.37190 -0.37046 -0.36397 -0.35646 -0.35309 -0.33385 -0.33153 -0.32196 -0.31753 -0.23988 -0.23686 -0.23286 -0.23061 -0.22429 -0.22235 -0.21987 -0.21700 -0.10545 -0.04588 -0.03393 0.00841 0.01861 0.04818 0.04869 0.05644 0.08065 0.08363 0.09466 0.11361 0.11830 0.12283 0.12738 0.13814 0.13847 0.14464 0.15619 0.16336 0.19059 0.20273 0.20758 0.21270 0.22125 0.22700 0.22856 0.23180 0.27525 0.28891 0.28942 0.31219 0.31416 0.32004 0.32103 0.33203 0.33523 0.33714 0.36367 0.37296 0.39150 0.39511 0.41242 0.41559 0.42007 0.42578 0.43510 0.44570 0.45279 0.45367 0.47748 0.48123 0.49644 0.49911 0.50461 0.51340 0.51463 0.53988 0.54612 0.55724 0.57124 0.57558 0.61096 0.63107 0.63306 0.65711 0.68514 0.68948 0.75556 0.78136 0.78615 0.78927 0.83045 0.83234 0.83784 0.85315 0.88855 0.90580 0.92516 0.92608 0.93873 0.93963 0.96762 0.96895 0.98897 1.00971 1.02140 1.04788 1.05852 1.08959 1.14741 1.15291 1.18946 1.20768 1.23951 1.24923 1.25458 1.32507 1.35806 1.41153 1.41265 1.66413 1.67976 5.09006 5.12897 5.29323 7.51599 22.29992 22.47470 22.53201 22.61069 22.62048 22.64823 22.68385 22.78716 31.38610 31.39182 31.45796 31.45922 41.53956 41.54597 191.79412 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 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0.00309 -0.01414 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74105 1.22732 0.97835 1.00633 1.08058 0.87564 1.79024 1.79816 1.80724 0.21165 0.21039 0.20953 0.59949 0.70259 0.81113 0.36376 0.55047 0.87051 1.13253 0.85919 0.97318 0.86181 1.15170 1.16951 1.05193 0.32029 0.36578 0.38676 1.13253 0.85919 0.97318 0.86181 1.14911 1.17356 1.05046 0.31816 0.36739 0.38731 1.15918 0.83120 0.82598 0.70800 0.90842 0.99712 1.17914 0.15141 0.19393 0.44563 1.15918 0.83120 0.82597 0.70801 0.90949 0.99336 1.18186 0.15221 0.18926 0.44955 1.15942 0.83105 0.85114 0.77010 0.81573 1.19747 1.01742 0.11253 0.50016 0.24309 1.15942 0.83105 0.85113 0.77007 0.81726 1.19933 1.01409 0.11310 0.50392 0.23879 1.17442 0.81386 0.75851 0.37553 0.90527 0.90659 0.75867 -0.05810 -0.20500 0.18808 1.17442 0.81386 0.75851 0.37557 0.90551 0.90630 0.75870 -0.05842 -0.20450 0.18800 1.17439 0.81379 0.73588 0.74585 0.86213 0.86770 0.85550 0.03813 -0.00023 0.32251 1.17439 0.81379 0.73587 0.74593 0.86083 0.86898 0.85548 0.03753 0.00035 0.32245 1.17415 0.81430 0.72135 0.73829 0.95100 0.87353 0.92047 0.22805 0.17259 0.20113 1.17415 0.81430 0.72135 0.73830 0.95016 0.87435 0.92048 0.22727 0.17347 0.20100 1.17452 0.81393 0.78722 0.22781 0.89724 0.83585 0.75958 0.08293 0.06600 0.13731 1.17452 0.81393 0.78723 0.22774 0.89697 0.83712 0.75857 0.08231 0.06479 0.13917 0.50708 0.26853 0.50621 0.26289 0.50260 0.20024 0.50707 0.26848 0.50623 0.26294 0.50260 0.20020 0.49083 0.17762 0.49084 0.17759 0.49622 0.19561 0.49673 0.19666 0.49622 0.19560 0.49673 0.19666 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 S O O N N N N C C C C C C C C H H H H H H H H H H H H 0.165549 -0.272679 -0.272691 -0.400006 -0.400071 -0.498112 -0.498141 0.382159 0.382061 -0.415635 -0.415614 -0.794857 -0.794839 0.217611 0.217660 0.224387 0.230892 0.297162 0.224446 0.230830 0.297194 0.331555 0.331563 0.308173 0.306611 0.308181 0.306609 0.00000 -1.44902640e-03 2.49708724e-01 -2.71525857e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0037 0.6347 -0.0069 0.6347 -99.8878 -93.0581 -94.8893 -0.0025 3.7344 -0.0612 -3.9428 2.8870 1.0558 -0.0025 3.7344 -0.0612 2.6610 -100.2848 27.2667 1.2552 20.8825 9.2914 0.6394 -17.5303 9.1709 -18.5779 -3625.6320 -1651.5326 -158.4773 -3.1646 -22.0510 -8.1556 15.4889 -66.6290 10.5604 -1040.9537 -649.8028 -276.3496 2.5131 -88.5533 2.9391 0 -1078.6015735 7.712E-9 9.321E-5 -2.9313454,2.1463823,0.7849631,-0.0018644,2.7764618,-0.0454804 C01 [X(C8H12N4O2S1)] -0.001449 0.2497087 -0.0027153 @ -0.000015495 0.000080028 -0.000057895 0.000132146 0.000146374 -0.000038771 -0.000141871 0.000116178 0.000084877 -0.000182761 0.000245479 0.000026197 0.000197286 0.000234790 0.000001564 0.000169946 -0.000151763 0.000008378 -0.000169310 -0.000150186 0.000008179 -0.000165164 0.000032404 -0.000029517 0.000159014 0.000048469 -0.000013910 -0.000009106 -0.000115569 0.000050604 0.000015282 -0.000143660 0.000090855 0.000102345 0.000080756 0.000013655 -0.000101853 0.000091142 -0.000032671 -0.000086663 -0.000284091 0.000024923 0.000070954 -0.000240205 -0.000135917 -0.000016280 -0.000012643 -0.000007479 -0.000019321 -0.000013290 -0.000000920 -0.000015873 -0.000016084 -0.000012824 0.000014124 -0.000006593 0.000004028 0.000025636 -0.000015421 0.000001360 0.000023432 -0.000014740 0.000010214 0.000023640 -0.000013226 -0.000001253 -0.000010614 -0.000006667 0.000009133 -0.000012108 0.000018374 0.000027950 -0.000010692 0.000036655 -0.000029376 0.000013994 0.000018127 -0.000028031 0.000009314 0.000035363 0.000026646 216.17619999999988 AuxInfo=1/0/N:12,13,8,9,10,11,14,15,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.1,14.1/rA:27SO1O1NNNNC3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;;;;s4;s5;;s8;s1s8;s1s9;s8;s9;s2s4s10;s3s5s11;s12;s12;s12;s13;s13;s13;s4;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000232264 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C8H12N4O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.17619999999988 0 1 AuxInfo=1/0/N:12,13,8,9,10,11,14,15,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.1,14.1/rA:27SO1O1NNNNC3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;;;;s4;s5;;s8;s1s8;s1s9;s8;s9;s2s4s10;s3s5s11;s12;s12;s12;s13;s13;s13;s4;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28952.inp" -scrdir="/scratch/" chk=000232264-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 000232264 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 32 16 16 14 14 14 14 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 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 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 (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| 0.000268 0.000096 0.038413 0.012115 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.436593e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1098.8427973645 182 420 182 60 60 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 27 27 27 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 0 216.17619999999988 AuxInfo=1/0/N:12,13,8,9,10,11,14,15,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.1,14.1/rA:27SO1O1NNNNC3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;;;;s4;s5;;s8;s1s8;s1s9;s8;s9;s2s4s10;s3s5s11;s12;s12;s12;s13;s13;s13;s4;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.046927 0.000000 4.047083 7.349955 0.000000 3.061872 2.320195 6.990248 0.000000 3.061240 6.990385 2.320185 6.069325 0.000000 4.446952 2.800693 8.406467 1.418605 7.402474 0.000000 4.446345 8.406568 2.800656 7.402302 1.418578 8.702478 0.000000 2.664762 3.074398 4.486454 3.765103 4.787848 5.026862 6.153971 0.000000 2.664770 4.486273 3.074648 4.787768 3.765246 6.153891 5.027031 1.456826 0.000000 1.816233 2.431538 4.974519 2.445660 4.630271 3.780189 6.045883 1.396778 2.386970 0.000000 1.816248 4.974477 2.431640 4.630383 2.445582 6.046047 3.780109 2.387003 1.396805 2.571891 0.000000 4.138986 3.054530 5.620195 4.526657 6.225207 5.550334 7.557131 1.510419 2.589990 2.578025 3.802817 0.000000 4.139029 5.620044 3.054847 6.225001 4.527096 7.556901 5.550862 2.590015 1.510451 3.802814 2.578080 3.038646 0.000000 2.867461 1.273727 6.439813 1.396333 5.890624 2.463050 7.295427 2.596046 3.830206 1.486242 4.026354 3.185122 5.166122 0.000000 2.867438 6.439852 1.273734 5.890710 1.396324 7.295602 2.463025 3.830281 2.596140 4.026361 1.486259 5.166191 3.185287 5.444564 0.000000 4.721763 3.860588 5.670242 5.197005 6.599556 6.214048 7.866448 2.162954 2.882658 3.302992 4.166131 1.106534 2.971623 3.951818 5.414545 0.000000 4.717902 3.689096 5.787372 5.320210 6.494252 6.317778 7.776214 2.160629 2.901283 3.293969 4.175247 1.106881 3.002128 3.940022 5.422660 1.777583 0.000000 4.483040 2.248224 6.567939 4.098737 6.932249 4.904367 8.310847 2.165326 3.502028 2.709442 4.551434 1.098771 4.124178 2.753906 5.991415 1.802595 1.786150 0.000000 4.721642 5.671252 3.860333 6.600368 5.197294 7.867376 6.214364 2.883375 2.163059 4.166797 3.302908 2.972925 1.106544 5.415436 3.951568 3.059733 2.534383 4.035782 0.000000 4.718000 5.785827 3.690100 6.492801 5.320713 7.774537 6.318502 2.900484 2.160491 4.174438 3.294086 3.000725 1.106864 5.421464 3.940562 2.531735 3.128811 4.061406 1.777602 0.000000 4.482996 6.567837 2.248347 6.931937 4.099294 8.310546 4.905049 3.501997 2.165277 4.551357 2.709393 4.124154 1.098760 5.991289 2.754000 4.034154 4.063135 5.200167 1.802590 1.786247 0.000000 2.632747 3.247035 6.560863 1.022061 5.467243 2.073109 6.732780 3.997518 4.756965 2.642378 4.330404 5.003296 6.239402 2.126688 5.430154 5.592848 5.824715 4.758596 6.749387 6.538973 6.814208 0.000000 2.631623 6.561098 3.247011 5.467445 1.022065 6.733224 2.073115 4.756992 3.997574 4.330253 2.642206 6.239622 5.003697 5.430111 2.126632 6.748731 6.540244 6.814631 5.593235 5.824994 4.759173 4.845429 0.000000 5.048644 2.760233 8.854442 2.023090 8.066771 1.030648 9.391858 5.211484 6.440764 4.121567 6.505281 5.501204 7.757539 2.733830 7.820556 6.049927 6.329332 4.738012 8.063189 7.838212 8.582228 2.737820 7.479098 0.000000 4.838635 2.849528 8.824191 2.021626 7.743274 1.030131 9.047210 5.336176 6.498826 4.122902 6.424206 5.785655 7.883988 2.767946 7.681996 6.572703 6.410269 5.086011 8.068342 8.188467 8.657300 2.758905 7.013379 1.689830 0.000000 5.047859 8.854938 2.759733 8.066969 2.023052 9.392307 1.030643 6.440987 5.211639 6.505301 4.121354 7.758061 5.501777 7.820700 2.733413 8.062383 7.840292 8.582969 6.050243 6.330168 4.738810 7.478966 2.737973 10.073739 9.678295 0.000000 4.838476 8.823872 2.850139 7.742491 2.021673 9.046437 1.030127 6.498915 5.336565 6.423924 4.123118 7.884071 5.786384 7.681472 2.768467 8.067301 8.190109 8.657198 6.573216 6.411273 5.086801 7.012322 2.758769 9.677010 9.490835 1.689871 0.000000 C8H12N4O2S 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 0 216.17619999999988 AuxInfo=1/0/N:12,13,8,9,10,11,14,15,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.1,14.1/rA:27SO1O1NNNNC3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;;;;s4;s5;;s8;s1s8;s1s9;s8;s9;s2s4s10;s3s5s11;s12;s12;s12;s13;s13;s13;s4;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9014710 0.3086252 0.2338559 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= 7021 NPrTT= 35330 LenC2= 6272 LenP2D= 20346. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 9.71D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 173 173 173 173 173 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1078.14017456322 -1076.97918541454 1.160989148687 -1077.95859175152 -0.979406336978 -1078.54125590316 -0.582664151645 -1078.55525629252 -0.014000389363 -1078.59706068994 -0.041804397414 -1078.60111652501 -0.004055835070 -1078.60135021300 -0.000233687990 -1078.60139055441 -0.000040341418 -1078.60156847279 -0.000177918374 -1078.60156819154 0.000000281247 -1078.60156872378 -0.000000532239 -1078.60156873614 -0.000000012356 -1078.60156878706 -0.000000050928 -1078.60156879095 -0.000000003883 -1078.60156879120 -0.000000000251 -1078.60156879117 0.000000000026 -1078.60156879117 0.000000000001 -1078.60156879 18 1.074411238354e+03 -4.733043056621e+03 1.481187452111e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854143. IVT= 120460 IEndB= 120460 NGot= 402653184 MDV= 263863194 LenX= 263863194 LenY= 263829629 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= 16653 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141741794. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 8.71D-15 1.19D-09 XBig12= 5.07D+02 1.30D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.71D-15 1.19D-09 XBig12= 2.57D+02 3.99D+00. 81 vectors produced by pass 2 Test12= 8.71D-15 1.19D-09 XBig12= 8.74D-01 1.67D-01. 81 vectors produced by pass 3 Test12= 8.71D-15 1.19D-09 XBig12= 6.00D-04 3.09D-03. 58 vectors produced by pass 4 Test12= 8.71D-15 1.19D-09 XBig12= 6.49D-08 2.78D-05. 11 vectors produced by pass 5 Test12= 8.71D-15 1.19D-09 XBig12= 1.02D-11 3.48D-07. 3 vectors produced by pass 6 Test12= 8.71D-15 1.19D-09 XBig12= 1.44D-15 7.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 396 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.170 -0.001 162.339 3.905 0.004 75.209 395.869 -0.006 349.773 23.018 0.033 125.034 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1253.600S 2017-12-20T11:00:11.000+01:00 -88.13725 -18.74836 -18.74835 -14.06080 -14.06079 -14.02848 -14.02847 -10.02187 -10.02185 -9.95809 -9.95807 -9.94157 -9.94137 -9.89581 -9.89579 -7.73912 -5.76121 -5.75648 -5.75030 -0.96773 -0.96750 -0.90062 -0.90061 -0.82969 -0.75724 -0.75041 -0.71662 -0.70316 -0.63911 -0.61950 -0.60304 -0.56371 -0.54054 -0.50823 -0.48411 -0.47152 -0.47088 -0.45881 -0.44772 -0.44094 -0.40426 -0.40360 -0.37283 -0.37190 -0.37046 -0.36397 -0.35646 -0.35309 -0.33385 -0.33153 -0.32196 -0.31753 -0.23988 -0.23686 -0.23286 -0.23061 -0.22429 -0.22234 -0.21987 -0.21700 -0.10545 -0.04588 -0.03393 0.00841 0.01861 0.04818 0.04869 0.05645 0.08065 0.08363 0.09466 0.11361 0.11830 0.12283 0.12737 0.13814 0.13847 0.14464 0.15620 0.16336 0.19059 0.20273 0.20758 0.21269 0.22125 0.22700 0.22856 0.23180 0.27525 0.28891 0.28943 0.31219 0.31415 0.32004 0.32104 0.33203 0.33524 0.33713 0.36367 0.37296 0.39151 0.39512 0.41243 0.41559 0.42008 0.42577 0.43507 0.44570 0.45280 0.45367 0.47749 0.48123 0.49643 0.49911 0.50461 0.51340 0.51464 0.53988 0.54611 0.55724 0.57124 0.57559 0.61095 0.63108 0.63306 0.65710 0.68514 0.68948 0.75557 0.78135 0.78616 0.78927 0.83045 0.83234 0.83784 0.85315 0.88855 0.90580 0.92516 0.92608 0.93873 0.93962 0.96762 0.96895 0.98897 1.00971 1.02140 1.04788 1.05852 1.08960 1.14739 1.15291 1.18946 1.20768 1.23950 1.24923 1.25458 1.32508 1.35806 1.41153 1.41265 1.66414 1.67977 5.09004 5.12896 5.29323 7.51599 22.29992 22.47470 22.53201 22.61069 22.62048 22.64824 22.68385 22.78715 31.38610 31.39182 31.45797 31.45922 41.53957 41.54597 191.79412 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 S O O N N N N C C C C C C C C H H H H H H H H H H H H 0.165600 -0.272696 -0.272707 -0.399974 -0.400041 -0.498126 -0.498153 0.382120 0.382055 -0.415672 -0.415637 -0.794825 -0.794808 0.217639 0.217679 0.224378 0.230882 0.297156 0.224437 0.230820 0.297188 0.331551 0.331558 0.308171 0.306613 0.308179 0.306611 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 S O O N N N N C C C C C C C C 0.165600 -0.272696 -0.272707 -0.068423 -0.068482 0.116659 0.116637 0.382120 0.382055 -0.415672 -0.415637 -0.042408 -0.042364 0.217639 0.217679 0.00000 -2.88358083e-04 -2.49684456e-01 5.08314303e-04 2.13169645e+02 -1.33481380e-03 1.62339491e+02 3.90463014e+00 3.59874493e-03 7.52093993e+01 -0.0011 -0.0003 0.0002 3.1742 7.0571 12.7906 37.8504 48.4084 62.1646 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 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 37.8491 48.4055 62.1640 82.0520 91.9050 107.2470 133.4397 137.8186 142.9201 151.6718 169.0283 201.8267 262.8340 268.5009 279.1785 285.7599 299.8536 322.0375 324.5928 405.0065 413.5668 462.6331 503.6259 516.7015 546.2876 553.1115 604.4566 647.2594 729.8180 738.7221 767.7393 768.4589 785.7835 817.8689 883.4300 960.3732 1015.9626 1025.6852 1030.1886 1032.4263 1052.7575 1130.4556 1170.0703 1211.1030 1272.1069 1280.6765 1286.0541 1286.1758 1377.9749 1393.6641 1403.1045 1432.9408 1433.9166 1447.5118 1461.9113 1481.3602 1492.1162 1513.5180 1571.0619 1573.5679 1573.6832 1679.2859 1679.7511 2978.5894 2979.0465 3050.0554 3051.4088 3126.9175 3127.4276 3390.4304 3390.4853 3506.1477 3506.2049 3531.3156 3531.7453 6.3459 5.6634 7.3618 1.3123 3.5279 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