Gaussian 09 GINC-KIMIK2031 CBGUSER 000193173 EM64L-G09RevD.01 22-Oct-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 202.18779999999992 0 1 AuxInfo=1/0/N:12,11,8,9,10,7,6,3,4,5,2,1/E:(9,10)/CRV:1.3,2.3,4.3,5.3,6.2,7.1,9.1,10.1/rA:17SSOO1O1O1N2CC3C3C3C3HHHHH/rB:;s1;s1;s1;;;s1;s6s8;s2s7s9;s2;s7s11;s8;s8;s11;s12;s3;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31822.inp" -scrdir="/scratch/" chk=000193173.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 000193173 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 32 32 16 16 16 16 14 12 12 12 12 12 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 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 (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 1 1 1 1 2 2 3 6 7 7 8 8 8 9 11 11 12 3 4 5 8 10 11 17 9 10 12 9 13 14 10 12 15 16 1.6948 1.4308 1.4297 1.7524 1.7443 1.716 0.9642 1.2082 1.3267 1.3965 1.4943 1.1229 1.1228 1.4812 1.3782 1.079 1.0874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 10 1 10 1 1 1 9 9 13 6 6 8 2 2 7 2 2 12 7 7 11 1 1 1 1 1 1 2 3 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 5 8 5 8 8 11 17 12 9 13 14 13 14 14 8 10 10 7 9 9 12 15 15 11 16 16 104.7456 105.3585 94.7641 122.0636 112.8134 112.5777 90.4461 117.3469 110.9041 113.7627 111.4069 111.4648 109.8674 109.845 99.6004 122.8007 120.8806 116.3187 113.591 119.2973 127.1118 109.8732 122.7422 127.3846 115.1856 118.1701 126.6443 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 8 3 3 3 4 4 4 5 5 5 11 11 10 10 12 12 10 10 1 1 13 13 14 14 6 6 8 8 2 2 15 15 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 3 3 3 8 8 8 8 8 8 8 8 8 10 10 11 11 10 10 12 12 9 9 9 9 9 9 10 10 10 10 12 12 12 12 17 17 17 9 13 14 9 13 14 9 13 14 7 9 12 15 2 9 11 16 6 10 6 10 6 10 2 7 2 7 7 16 7 16 -59.347 70.5613 -174.4508 179.8488 -55.3003 54.9812 71.6605 -163.4887 -53.2072 -71.3377 53.5131 163.7946 -0.0032 -179.9968 0.0035 -179.9948 0.0019 179.9948 0.001 179.999 -0.257 179.7658 -125.9279 54.0949 125.4732 -54.504 0.1635 -179.8292 -179.8589 0.1485 -0.0033 179.9988 179.9949 -0.003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 88 102 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 17 17 17 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= 4095 NPrTT= 20365 LenC2= 3634 LenP2D= 11981. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 2.02D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00841 0.00992 0.01015 0.01079 0.01454 0.01684 0.02025 0.02162 0.02238 0.03622 0.04888 0.05652 0.06781 0.08320 0.11793 0.12679 0.14727 0.15643 0.15876 0.16174 0.18794 0.21661 0.22115 0.23295 0.23606 0.25002 0.25015 0.25737 0.27710 0.28556 0.31159 0.31231 0.31290 0.33007 0.33068 0.34652 0.35115 0.36121 0.45930 0.48146 0.54495 0.57993 0.75930 1.01504 1.05352 RFO step: Lambda=-6.77722583D-06. 1 2 3 0.00302478 0.00000579 0.00000000 0.00000625 0.00000527 0.00000527 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 3.54277 3.04938 3.04753 3.62693 3.46804 3.36316 1.88809 2.37819 2.51921 2.62510 2.88343 2.08006 2.07982 2.78707 2.63471 2.05630 2.05977 1.89733 1.90141 1.55305 2.11542 1.95723 1.95438 1.51287 1.88380 1.95158 1.93129 1.82247 1.82308 1.98031 1.98007 1.91363 2.15474 2.14128 1.98715 1.99716 2.09864 2.18738 1.95013 2.09921 2.23385 2.01303 2.08535 2.18481 -1.12430 1.21429 -3.09786 -3.13512 -0.99830 1.01115 1.23128 -2.91508 -0.90563 -1.21427 0.92256 2.93201 0.00034 -3.13990 -0.00049 -3.14158 -0.00010 3.14007 -0.00031 -3.14143 -0.00536 -3.14101 -2.04713 1.10041 2.03701 -1.09864 0.00256 -3.13753 3.13826 -0.00183 0.00058 -3.14152 -3.14157 -0.00048 0.00033 -0.00101 -0.00083 0.00013 0.00019 0.00026 0.00037 0.00096 0.00035 -0.00013 0.00018 0.00001 0.00001 -0.00008 0.00025 0.00005 -0.00001 0.00021 0.00012 0.00000 -0.00012 -0.00012 -0.00002 -0.00029 0.00008 -0.00028 0.00013 0.00003 0.00005 -0.00005 -0.00010 -0.00002 0.00030 0.00000 -0.00031 0.00034 0.00010 -0.00044 0.00017 0.00000 -0.00017 0.00006 -0.00002 -0.00004 -0.00014 -0.00004 -0.00005 0.00001 0.00004 0.00004 -0.00021 -0.00018 -0.00018 0.00014 0.00017 0.00017 -0.00002 -0.00001 0.00003 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00008 -0.00008 -0.00001 -0.00017 0.00015 0.00000 -0.00009 -0.00008 0.00007 0.00008 -0.00003 -0.00002 -0.00001 0.00001 -0.00248 -0.00082 -0.00091 -0.00081 0.00096 0.00134 0.00015 0.00024 -0.00011 -0.00039 0.00045 0.00022 0.00019 0.00003 -0.00042 -0.00013 0.00004 0.00076 0.00061 0.00036 -0.00142 0.00033 0.00000 -0.00070 0.00120 -0.00021 0.00016 0.00119 0.00129 -0.00115 -0.00119 0.00008 0.00087 -0.00012 -0.00082 0.00042 0.00004 -0.00046 0.00010 -0.00043 0.00033 0.00039 -0.00012 -0.00027 0.00509 0.00430 0.00451 -0.00024 -0.00080 0.00030 -0.00126 -0.00183 -0.00072 0.00057 0.00001 0.00112 0.00008 0.00007 0.00001 -0.00005 -0.00015 -0.00014 0.00016 0.00009 0.00172 -0.00171 0.00085 -0.00259 0.00270 -0.00073 -0.00173 -0.00174 0.00168 0.00167 -0.00010 -0.00002 -0.00003 0.00004 0.00215 -0.00059 -0.00040 0.00072 -0.00012 -0.00022 0.00048 0.00062 0.00069 0.00039 0.00033 -0.00039 -0.00033 -0.00005 0.00087 0.00036 -0.00003 0.00176 0.00131 0.00056 -0.00024 -0.00166 -0.00110 -0.00021 -0.00049 -0.00056 0.00077 -0.00057 -0.00077 0.00054 0.00035 -0.00049 0.00026 0.00013 -0.00039 0.00061 0.00044 -0.00106 0.00036 0.00060 -0.00095 -0.00019 0.00023 -0.00004 -0.00865 -0.00650 -0.00730 0.00027 0.00098 -0.00010 -0.00167 -0.00095 -0.00204 0.00178 0.00250 0.00141 -0.00154 -0.00074 0.00156 0.00056 0.00108 0.00024 0.00018 -0.00041 0.00011 -0.00082 -0.00004 -0.00097 -0.00011 -0.00105 -0.00120 -0.00032 -0.00027 0.00061 -0.00138 -0.00074 -0.00028 0.00035 -0.00033 -0.00141 -0.00131 -0.00009 0.00084 0.00112 0.00063 0.00086 0.00058 -0.00001 0.00078 -0.00017 -0.00014 -0.00002 0.00045 0.00023 0.00001 0.00252 0.00192 0.00092 -0.00167 -0.00133 -0.00110 -0.00092 0.00071 -0.00077 0.00093 0.00062 0.00053 -0.00060 -0.00083 -0.00041 0.00116 0.00004 -0.00118 0.00103 0.00048 -0.00152 0.00046 0.00017 -0.00062 0.00020 0.00012 -0.00031 -0.00356 -0.00220 -0.00279 0.00002 0.00018 0.00020 -0.00293 -0.00277 -0.00276 0.00235 0.00251 0.00253 -0.00146 -0.00067 0.00157 0.00051 0.00093 0.00010 0.00035 -0.00032 0.00184 -0.00254 0.00081 -0.00356 0.00259 -0.00178 -0.00293 -0.00206 0.00140 0.00228 -0.00148 -0.00077 -0.00032 0.00040 3.54245 3.04797 3.04621 3.62684 3.46888 3.36428 1.88873 2.37905 2.51979 2.62509 2.88421 2.07989 2.07968 2.78705 2.63516 2.05654 2.05978 1.89985 1.90333 1.55397 2.11375 1.95589 1.95328 1.51196 1.88451 1.95081 1.93221 1.82310 1.82360 1.97971 1.97924 1.91322 2.15590 2.14132 1.98597 1.99819 2.09913 2.18586 1.95059 2.09938 2.23322 2.01323 2.08546 2.18450 -1.12786 1.21209 -3.10065 -3.13510 -0.99811 1.01135 1.22834 -2.91786 -0.90839 -1.21192 0.92507 2.93453 -0.00112 -3.14058 0.00108 -3.14107 0.00084 3.14017 0.00004 3.14144 -0.00353 3.13964 -2.04632 1.09685 2.03960 -1.10042 -0.00037 -3.13959 3.13967 0.00045 -0.00090 3.14090 3.14130 -0.00009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001009 0.000237 0.008038 0.003028 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.036724e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 2 2 3 6 7 7 8 8 8 9 11 11 12 3 4 5 8 10 11 17 9 10 12 9 13 14 10 12 15 16 1.8748 1.6137 1.6127 1.9193 1.8352 1.7797 0.9991 1.2585 1.3331 1.3891 1.5258 1.1007 1.1006 1.4749 1.3942 1.0881 1.09 -DE/DX = 0.0003|-DE/DX = -0.001|-DE/DX = -0.0008|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = 0.001|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-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 3 3 3 4 4 5 10 1 10 1 1 1 9 9 13 6 6 8 2 2 7 2 2 12 7 7 11 1 1 1 1 1 1 2 3 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 5 8 5 8 8 11 17 12 9 13 14 13 14 14 8 10 10 7 9 9 12 15 15 11 16 16 108.7089 108.9428 88.9831 121.2044 112.141 111.9777 86.6813 107.9338 111.8174 110.6547 104.4201 104.4547 113.4635 113.4499 109.6429 123.4576 122.6863 113.8551 114.4289 120.2434 125.3276 111.7342 120.2759 127.9899 115.3382 119.4815 125.1803 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 4 5 8 3 3 3 4 4 4 5 5 5 11 11 10 10 12 12 10 10 1 1 13 13 14 14 6 6 8 8 2 2 15 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 3 3 3 8 8 8 8 8 8 8 8 8 10 10 11 11 10 10 12 12 9 9 9 9 9 9 10 10 10 10 12 12 12 17 17 17 9 13 14 9 13 14 9 13 14 7 9 12 15 2 9 11 16 6 10 6 10 6 10 2 7 2 7 7 16 7 -64.4174 69.5735 -177.4942 -179.6294 -57.1981 57.9347 70.5469 -167.0219 -51.889 -69.5724 52.8588 167.9917 0.0197 -179.9031 -0.0282 -179.9993 -0.0055 179.9127 -0.0177 180.0095 -0.3072 180.0333 -117.2917 63.0487 116.7122 -62.9473 0.1467 -179.7671 179.8092 -0.1046 0.033 180.004 180.0013 -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 = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.18779999999992 AuxInfo=1/0/N:12,11,8,9,10,7,6,3,4,5,2,1/E:(9,10)/CRV:1.3,2.3,4.3,5.3,6.2,7.1,9.1,10.1/rA:17SSOO1O1O1N2CC3C3C3C3HHHHH/rB:;s1;s1;s1;;;s1;s6s8;s2s7s9;s2;s7s11;s8;s8;s11;s12;s3;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.503147 0.000000 1.694790 6.675472 0.000000 1.430755 5.915892 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74093 1.22755 0.97478 1.00695 1.17559 0.32321 1.80025 1.79730 1.80158 0.20836 0.20899 0.20708 0.75391 0.71145 0.76742 0.46924 0.42248 0.19094 0.74107 1.22730 0.97816 1.00661 1.10602 0.83047 1.79171 1.80108 1.80393 0.21094 0.20880 0.20937 0.62524 0.75463 0.77741 0.25068 0.47182 0.76108 1.13231 0.85952 0.93533 0.93192 1.06423 1.07377 1.33162 0.32392 0.41410 0.56661 1.13254 0.85900 0.96192 1.01261 1.21120 1.17334 1.02904 0.45054 0.39004 0.30477 1.13254 0.85900 0.96262 1.01219 1.20346 1.19848 1.01100 0.44217 0.40958 0.28727 1.13248 0.85915 0.97912 0.84962 1.33508 1.10728 0.95257 0.40272 0.18908 0.32396 1.15979 0.83028 0.89037 0.75786 0.99592 1.07396 0.84421 0.04820 0.13453 0.27481 1.17406 0.81403 0.71917 0.79960 0.83074 0.94795 0.99156 0.05293 0.12233 0.25441 1.17449 0.81383 0.79366 0.23994 0.92263 0.88585 0.71265 -0.03099 0.01061 0.12074 1.17438 0.81387 0.76352 0.63830 0.91093 0.84944 0.84961 -0.01300 0.11801 0.29466 1.17436 0.81415 0.76939 0.58074 0.95718 0.88140 0.80887 0.19137 0.04067 0.28596 1.17442 0.81418 0.77423 0.41483 0.83880 0.95531 0.80139 0.09315 0.12759 0.21348 0.48160 0.19033 0.48177 0.19090 0.50563 0.20069 0.51070 0.21472 0.47739 0.12292 -5.5557 3.1665 -0.2197 6.3985 -65.0182 -89.4066 -89.4844 8.6352 -2.1144 -0.8109 16.2849 -8.1036 -8.1813 8.6352 -2.1144 -0.8109 -55.5994 16.8909 10.0060 -6.8061 43.7892 -2.9963 -11.8213 8.3712 3.2341 -3.6257 -2663.8536 -574.3328 -218.1640 65.8859 4.5406 -116.7905 19.1512 72.7257 15.4254 -612.8047 -686.7929 -127.8476 -18.4041 22.1283 -16.1397 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.18779999999992 AuxInfo=1/0/N:12,11,8,9,10,7,6,3,4,5,2,1/E:(9,10)/CRV:1.3,2.3,4.3,5.3,6.2,7.1,9.1,10.1/rA:17SSOO1O1O1N2CC3C3C3C3HHHHH/rB:;s1;s1;s1;;;s1;s6s8;s2s7s9;s2;s7s11;s8;s8;s11;s12;s3;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.708665 0.000000 1.874755 6.897498 0.000000 1.613663 6.151409 2.838899 0.000000 1.612681 6.138013 2.842247 2.810896 0.000000 2.991192 3.123482 4.639218 3.345243 3.329391 0.000000 4.783321 2.677451 5.275376 5.550743 5.544175 3.628569 0.000000 1.919286 4.240736 2.659069 2.936335 2.932767 2.455469 2.879322 0.000000 2.842155 2.875714 4.096522 3.499926 3.486331 1.258484 2.495238 1.525844 0.000000 4.210200 1.835206 5.161409 4.858431 4.847284 2.400769 1.333107 2.514683 1.474854 0.000000 6.688150 1.779707 7.499564 7.262480 7.253446 4.584737 2.351875 4.922574 3.928533 2.481369 0.000000 6.152272 2.636075 6.648971 6.855121 6.848806 4.648160 1.389144 4.260710 3.676495 2.254639 1.394226 0.000000 2.438738 4.608947 2.674162 3.784789 3.044770 3.187276 2.911655 1.100721 2.208449 2.856737 5.061738 4.251348 0.000000 2.439163 4.606071 2.682742 3.042331 3.783714 3.184030 2.911331 1.100596 2.208185 2.855722 5.058682 4.249573 1.799269 0.000000 7.762773 2.510805 8.585449 8.299806 8.290837 5.538551 3.396002 6.010049 4.977741 3.552582 1.088150 2.235082 6.132350 6.128843 0.000000 6.878443 3.696139 7.126736 7.626569 7.622627 5.661759 2.146656 4.959510 4.611677 3.262204 2.209765 1.089983 4.818940 4.817472 2.692208 0.000000 2.380447 7.795194 0.999137 3.045473 3.088722 5.339508 6.266842 3.584182 4.949817 6.098618 8.470434 7.643547 3.625485 3.612383 9.557804 8.124076 0.000000 1.7694948 0.3336670 0.3025158 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= 142 142 142 142 142 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 4095 NPrTT= 20365 LenC2= 3605 LenP2D= 11737. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 2.15D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 142 142 142 142 142 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1343.62518317192 -1343.50530809780 0.119875074126 -1344.03128619730 -0.525978099500 -1344.08725430306 -0.055968105760 -1344.19110295106 -0.103848648005 -1344.19959845761 -0.008495506542 -1344.20296533745 -0.003366879841 -1344.20316174626 -0.000196408818 -1344.20319824049 -0.000036494228 -1344.20320024637 -0.000002005876 -1344.20316511577 0.000035130595 -1344.20316453231 0.000000583458 -1344.20316525544 -0.000000723129 -1344.20316532332 -0.000000067876 -1344.20316535213 -0.000000028815 -1344.20316535295 -0.000000000812 -1344.20316535300 -0.000000000058 -1344.20316535301 -0.000000000003 -1344.20316535303 -0.000000000022 -1344.20316535 19 1.341864213326e+03 -5.018381692147e+03 1.411103482675e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255018. IVT= 84284 IEndB= 84284 NGot= 939524096 MDV= 881857267 LenX= 881857267 LenY= 881835510 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.18578496e+00 1.24578639e+00 -8.64288868e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 8 8 8 8 7 6 6 6 6 6 1 1 1 1 1 -0.058115523 0.105219117 -0.008279147 -0.003914741 -0.060495049 0.005268733 -0.014017368 0.063846977 -0.001773259 0.043198433 -0.105965563 -0.171579421 0.054254288 -0.075547102 0.184085994 0.021866705 -0.077956085 0.005639895 -0.003276825 0.016277012 -0.001237169 -0.060552917 0.057734796 -0.002803821 -0.026150537 0.054691733 -0.003417732 0.014056698 0.015813687 -0.001866764 -0.014115421 0.012839523 -0.000590013 0.010638363 0.021051056 -0.002183678 0.008438767 -0.011295275 -0.002808003 0.008709000 -0.010767481 0.004077224 -0.004694072 -0.002932137 0.000430943 -0.002051146 0.000444853 0.000038040 0.025726296 -0.002960061 -0.003001823 0.184085994 0.050026297 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1344.29496773743 -1344.29536352857 -0.000395791138 -1344.29535349329 0.000010035284 -1344.29536540717 -0.000011913886 -1344.29536630252 -0.000000895345 -1344.29536893069 -0.000002628174 -1344.29549406910 -0.000125138413 -1344.29549414956 -0.000000080458 -1344.29549376493 0.000000384631 -1344.29549419717 -0.000000432234 -1344.29549422092 -0.000000023751 -1344.29549422139 -0.000000000477 -1344.29549422164 -0.000000000244 -1344.29549422166 -0.000000000025 -1344.29549422168 -0.000000000016 -1344.29549422 15 1.339899573461e+03 -4.935501876378e+03 1.371406963762e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255018. IVT= 84284 IEndB= 84284 NGot= 939524096 MDV= 881857267 LenX= 881857267 LenY= 881835510 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74109 1.22731 0.97818 1.00523 1.16891 0.52870 1.79805 1.79478 1.79655 0.20978 0.21005 0.20773 0.70410 0.66003 0.70845 0.52132 0.44446 0.24512 0.74112 1.22723 0.97920 1.00617 1.10998 0.85480 1.79102 1.79855 1.80416 0.21133 0.20962 0.20969 0.61163 0.71587 0.77428 0.30416 0.48538 0.78546 1.13262 0.85924 0.96164 0.95768 1.04560 0.97009 1.32928 0.32714 0.40826 0.58306 1.13291 0.85884 0.98605 1.01665 1.21023 1.11013 0.92895 0.49184 0.42140 0.33627 1.13291 0.85884 0.98620 1.01669 1.19901 1.16148 0.88893 0.48483 0.44771 0.31451 1.13260 0.85906 0.98461 0.87155 1.32369 1.07831 0.94697 0.40904 0.21489 0.33435 1.15980 0.83027 0.89269 0.75716 1.00799 1.05863 0.84396 0.05711 0.12127 0.27661 1.17433 0.81396 0.72938 0.81406 0.73683 0.92256 0.99410 0.07916 0.11687 0.25970 1.17457 0.81387 0.79147 0.29941 0.90852 0.87253 0.70083 -0.02982 0.01180 0.13329 1.17452 0.81387 0.76355 0.63272 0.88996 0.82791 0.83382 -0.01797 0.10453 0.28730 1.17448 0.81414 0.76799 0.60505 0.94640 0.85616 0.78662 0.20502 0.04120 0.28694 1.17443 0.81420 0.77517 0.41593 0.83727 0.95143 0.80001 0.08767 0.11187 0.21443 0.49436 0.18263 0.49445 0.18288 0.50306 0.21302 0.50888 0.21762 0.47435 0.14573 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S S O O O O N C C C C C H H H H H 1.050179 0.380344 -0.574607 -0.493261 -0.491107 -0.155076 -0.005483 -0.640941 0.323538 -0.310196 -0.483999 -0.182422 0.323011 0.322668 0.283927 0.273501 0.379925 0.00000 -2.40851217e+00 1.36493670e+00 -5.68593231e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.1218 3.4693 -0.1445 7.0380 -65.5300 -89.8258 -90.1334 8.5892 -1.6846 -0.6584 16.2998 -7.9961 -8.3037 8.5892 -1.6846 -0.6584 -68.7415 22.9603 9.9614 -10.2232 50.8935 -1.4239 -12.2652 10.6366 3.5750 -2.7351 -2821.7699 -638.4335 -248.7720 63.7594 16.9920 -126.8384 22.0283 80.3463 18.0256 -644.5046 -725.2970 -144.5919 -16.3112 25.3955 -19.8707 0 -1344.2954942 8.6E-9 3.457E-4 12.11848,-5.944877,-6.173603,6.385877,-1.2524778,-0.489511 C01 [X(C5H5N1O4S2)] -2.4085122 1.3649367 -0.0568593 @ 0.000748985 -0.000531257 -0.000137056 0.000037820 -0.000530425 -0.000002897 -0.000306285 0.000265037 -0.000098712 -0.000375413 0.000259088 0.000944930 -0.000282805 0.000051257 -0.000815330 0.000174547 -0.000932789 0.000258902 0.000144480 0.000615766 -0.000027900 0.000094550 0.000036759 0.000198771 -0.000282928 0.000797732 -0.000602741 -0.000175538 -0.000316133 0.000215512 -0.000039212 -0.000046056 0.000060419 0.000165896 0.000129253 -0.000066011 -0.000094770 0.000058341 -0.000044399 -0.000118017 0.000025666 0.000018831 -0.000066816 0.000073098 -0.000004754 -0.000006241 -0.000009944 0.000002809 0.000381746 0.000054607 0.000099628 202.18779999999992 AuxInfo=1/0/N:12,11,8,9,10,7,6,3,4,5,2,1/E:(9,10)/CRV:1.3,2.3,4.3,5.3,6.2,7.1,9.1,10.1/rA:17SSOO1O1O1N2CC3C3C3C3HHHHH/rB:;s1;s1;s1;;;s1;s6s8;s2s7s9;s2;s7s11;s8;s8;s11;s12;s3;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000193173 EM64L-G09RevD.01 22-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C5H5NO4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.18779999999992 0 1 AuxInfo=1/0/N:12,11,8,9,10,7,6,3,4,5,2,1/E:(9,10)/CRV:1.3,2.3,4.3,5.3,6.2,7.1,9.1,10.1/rA:17SSOO1O1O1N2CC3C3C3C3HHHHH/rB:;s1;s1;s1;;;s1;s6s8;s2s7s9;s2;s7s11;s8;s8;s11;s12;s3;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26021.inp" -scrdir="/scratch/" chk=000193173-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 000193173 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 32 32 16 16 16 16 14 12 12 12 12 12 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 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 (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| 0.000933 0.000345 0.074739 0.017295 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.635650e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 879.8998458743 146 332 146 53 53 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.18779999999992 AuxInfo=1/0/N:12,11,8,9,10,7,6,3,4,5,2,1/E:(9,10)/CRV:1.3,2.3,4.3,5.3,6.2,7.1,9.1,10.1/rA:17SSOO1O1O1N2CC3C3C3C3HHHHH/rB:;s1;s1;s1;;;s1;s6s8;s2s7s9;s2;s7s11;s8;s8;s11;s12;s3;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.708665 0.000000 1.874755 6.897499 0.000000 1.613662 6.151409 2.838899 0.000000 1.612681 6.138013 2.842246 2.810895 0.000000 2.991192 3.123483 4.639217 3.345243 3.329390 0.000000 4.783321 2.677451 5.275376 5.550744 5.544175 3.628569 0.000000 1.919286 4.240736 2.659069 2.936335 2.932767 2.455468 2.879322 0.000000 2.842155 2.875714 4.096522 3.499927 3.486331 1.258484 2.495238 1.525844 0.000000 4.210199 1.835206 5.161409 4.858431 4.847284 2.400769 1.333108 2.514683 1.474854 0.000000 6.688150 1.779708 7.499565 7.262481 7.253446 4.584738 2.351876 4.922574 3.928533 2.481369 0.000000 6.152272 2.636075 6.648972 6.855121 6.848806 4.648160 1.389144 4.260711 3.676495 2.254640 1.394226 0.000000 2.438738 4.608948 2.674162 3.784788 3.044769 3.187276 2.911656 1.100721 2.208449 2.856737 5.061739 4.251349 0.000000 2.439163 4.606072 2.682743 3.042331 3.783714 3.184030 2.911331 1.100596 2.208186 2.855722 5.058683 4.249574 1.799269 0.000000 7.762773 2.510805 8.585449 8.299806 8.290836 5.538551 3.396002 6.010049 4.977741 3.552582 1.088149 2.235081 6.132351 6.128843 0.000000 6.878443 3.696139 7.126737 7.626569 7.622627 5.661760 2.146656 4.959510 4.611677 3.262205 2.209765 1.089983 4.818941 4.817472 2.692208 0.000000 2.380446 7.795194 0.999136 3.045473 3.088722 5.339507 6.266842 3.584182 4.949817 6.098618 8.470434 7.643547 3.625484 3.612383 9.557803 8.124076 0.000000 C5H5NO4S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.18779999999992 AuxInfo=1/0/N:12,11,8,9,10,7,6,3,4,5,2,1/E:(9,10)/CRV:1.3,2.3,4.3,5.3,6.2,7.1,9.1,10.1/rA:17SSOO1O1O1N2CC3C3C3C3HHHHH/rB:;s1;s1;s1;;;s1;s6s8;s2s7s9;s2;s7s11;s8;s8;s11;s12;s3;/rC:;;;;;;;;;;;;;;;;; 1.7694951 0.3336669 0.3025157 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= 4095 NPrTT= 20365 LenC2= 3605 LenP2D= 11737. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 2.15D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 142 142 142 142 142 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1343.65778959276 -1343.17612176729 0.481667825470 -1343.62360811424 -0.447486346943 -1342.75493284090 0.868675273340 -1344.24436703068 -1.489434189789 -1344.18989747437 0.054469556312 -1344.14754043291 0.042357041460 -1344.28892295304 -0.141382520123 -1344.29499473754 -0.006071784506 -1344.29528460066 -0.000289863117 -1344.29531078717 -0.000026186516 -1344.29531760577 -0.000006818590 -1344.29550713930 -0.000189533538 -1344.29550680498 0.000000334324 -1344.29550698470 -0.000000179718 -1344.29550722843 -0.000000243732 -1344.29550730110 -0.000000072671 -1344.29550730844 -0.000000007338 -1344.29550730864 -0.000000000203 -1344.29550730871 -0.000000000071 -1344.29550730873 -0.000000000021 -1344.29550730872 0.000000000014 -1344.29550731 22 1.339899583219e+03 -4.935501851300e+03 1.371406914898e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255254. IVT= 84520 IEndB= 84520 NGot= 939524096 MDV= 881857031 LenX= 881857031 LenY= 881835274 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= 10731 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59176094. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 9.13D-15 1.85D-09 XBig12= 4.00D+02 1.39D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 9.13D-15 1.85D-09 XBig12= 2.41D+02 3.76D+00. 51 vectors produced by pass 2 Test12= 9.13D-15 1.85D-09 XBig12= 1.53D+00 2.05D-01. 51 vectors produced by pass 3 Test12= 9.13D-15 1.85D-09 XBig12= 3.59D-03 9.29D-03. 50 vectors produced by pass 4 Test12= 9.13D-15 1.85D-09 XBig12= 1.82D-06 1.54D-04. 14 vectors produced by pass 5 Test12= 9.13D-15 1.85D-09 XBig12= 1.65D-10 1.64D-06. 3 vectors produced by pass 6 Test12= 9.13D-15 1.85D-09 XBig12= 3.46D-14 3.69D-08. InvSVY: IOpt=1 It= 1 EMax= 8.10D-15 Solved reduced A of dimension 271 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.072 6.536 115.836 -0.186 0.014 67.965 300.286 29.258 336.196 -0.461 0.021 180.668 (Enter /mnt/data/applications/G09/g09/l716.exe) PT506.400S 2017-10-22T19:56:28.000+02:00 -88.32581 -88.17062 -18.80690 -18.80518 -18.79181 -18.79178 -14.06120 -10.04812 -10.00934 -9.98367 -9.98341 -9.98226 -7.91611 -7.77136 -5.93579 -5.93486 -5.93316 -5.79250 -5.78831 -5.78400 -1.01162 -1.00130 -0.93871 -0.92323 -0.90755 -0.78288 -0.76381 -0.72758 -0.65127 -0.59722 -0.57525 -0.51609 -0.50132 -0.47596 -0.46929 -0.45830 -0.44978 -0.42206 -0.41357 -0.40397 -0.39870 -0.37735 -0.37004 -0.36414 -0.30077 -0.29120 -0.28248 -0.27892 -0.26958 -0.26852 -0.26261 -0.25368 -0.25186 -0.15206 -0.12778 -0.08088 -0.06701 -0.04538 -0.02218 -0.01852 0.01514 0.01770 0.04293 0.08182 0.09016 0.10633 0.12618 0.14672 0.16308 0.19464 0.21101 0.23208 0.24085 0.25660 0.26152 0.27267 0.29302 0.30271 0.32449 0.32464 0.34312 0.35774 0.37281 0.38908 0.39955 0.42727 0.45331 0.45952 0.46308 0.49953 0.51644 0.53359 0.53413 0.56863 0.57037 0.57950 0.60064 0.61635 0.62319 0.65730 0.65979 0.69427 0.71346 0.72522 0.74545 0.75559 0.77478 0.80505 0.82692 0.82808 0.84263 0.86418 0.87510 0.89688 0.98155 1.03807 1.05589 1.06968 1.10109 1.17312 1.23383 1.31259 1.33984 1.39563 1.57660 1.63634 5.02793 5.04231 5.04366 5.05001 5.06384 5.16158 7.22811 7.37274 22.31861 22.35906 22.54517 22.57001 22.58568 31.46685 41.35138 41.38927 41.43231 41.49042 191.44324 191.62731 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S S O O O O N C C C C C H H H H H 1.050098 0.380340 -0.574574 -0.493246 -0.491084 -0.155132 -0.005418 -0.641059 0.323678 -0.310271 -0.483981 -0.182452 0.323046 0.322703 0.283942 0.273489 0.379921 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S S O O O O N C C C C C 1.050098 0.380340 -0.194654 -0.493246 -0.491084 -0.155132 -0.005418 0.004691 0.323678 -0.310271 -0.200040 0.091037 0.00000 2.28779322e+00 1.55955863e+00 2.45119154e-02 1.65072248e+02 6.53614688e+00 1.15836490e+02 -1.85765315e-01 1.41824089e-02 6.79648387e+01 -11.7494 -4.5984 -0.0003 0.0013 0.0022 5.0678 13.1837 43.4001 76.1329 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 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 10.6728 42.6692 76.1286 90.6746 146.2933 157.4539 176.6748 187.9558 229.2030 236.3090 300.6344 310.8798 371.6696 436.9344 457.6794 523.6197 562.7977 576.7535 630.6778 630.7719 691.5436 744.1318 767.7192 846.0554 851.0352 870.6730 888.9205 919.3519 986.1672 1032.8163 1057.3938 1117.3702 1126.4387 1215.5614 1284.4700 1299.4001 1373.0372 1408.4842 1472.9841 1597.1532 3066.3798 3151.3953 3209.0395 3250.6393 3508.3424 6.1424 10.5175 7.8486 6.2863 11.0106 4.4028 2.0746 8.1010 1.9124 10.7933 5.0671 10.8571 9.6000 4.4813 10.5022 16.4104 2.9939 9.0965 7.7537 5.7348 7.5672 7.8788 1.2090 10.4944 5.8540 2.3479 1.3589 4.7111 6.3932 1.1818 1.5429 2.0146 1.1855 1.7093 3.1198 1.7497 1.0981 5.1004 7.8168 11.0328 1.0577 1.1066 1.0927 1.1010 1.0665 0.0004 0.0113 0.0268 0.0305 0.1388 0.0643 0.0382 0.1686 0.0592 0.3551 0.2698 0.6182 0.7813 0.5041 1.2961 2.6509 0.5587 1.7828 1.8171 1.3443 2.1322 2.5704 0.4198 4.4259 2.4980 1.0487 0.6326 2.3461 3.6633 0.7428 1.0164 1.4819 0.8863 1.4881 3.0326 1.7406 1.2198 5.9615 9.9925 16.5817 5.8594 6.4752 6.6296 6.8542 7.7343 0.4320 0.5076 1.7585 7.8796 0.6088 14.9077 20.2762 2.9824 49.1799 12.7033 61.3701 21.9882 73.5800 0.1393 8.1253 166.5463 6.5554 21.3879 1.6653 2.0604 1.6403 14.0937 75.5772 35.3373 4.1286 0.4943 2.2905 84.8219 102.0476 72.4131 11.1353 33.8205 10.8004 27.8259 41.4800 10.4804 34.3128 106.5096 77.7606 94.0406 6.7094 4.8524 4.4477 1.0634 47.2341 16 16 8 8 8 8 7 6 6 6 6 6 1 1 1 1 1 0.00 0.00 0.02 0.00 0.00 0.04 0.00 0.00 0.01 0.23 0.09 0.12 -0.23 -0.09 0.12 0.00 0.00 -0.24 0.00 0.00 0.03 0.00 0.00 -0.30 0.00 0.00 -0.19 0.00 0.00 -0.04 0.00 0.00 0.18 0.00 0.00 0.15 -0.09 -0.19 -0.44 0.09 0.19 -0.44 0.00 0.00 0.28 0.00 0.00 0.23 0.00 0.00 0.12 0.00 0.00 -0.04 0.00 0.00 0.30 0.00 0.00 0.34 0.11 -0.24 -0.13 -0.11 0.24 -0.13 0.00 0.00 0.01 0.00 0.00 -0.32 0.00 0.00 -0.09 0.00 0.00 -0.04 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 0.00 -0.28 -0.01 -0.04 -0.12 0.01 0.04 -0.12 0.00 0.00 0.13 0.00 0.00 -0.49 0.00 -0.01 0.37 -0.03 0.03 0.00 0.16 0.05 0.00 0.26 0.16 0.00 -0.16 0.09 0.00 -0.16 0.08 0.00 0.06 -0.23 -0.01 -0.17 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