Gaussian 09 GINC-KIMIK2068 CBGUSER 000149430 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 202.1694999999999 0 1 AuxInfo=1/0/N:12,13,10,14,9,8,7,11,4,5,6,2,3,1/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,12.1,13.1/rA:19SO1O1N2N2NC3C3C3C3C3C3C3C3HHHHH/rB:;;;;s2s3;s1;s4s7;s5s7;s8;s1s5s6;s10;s12;s4s13;s9;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11150.inp" -scrdir="/scratch/" chk=000149430.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000149430 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 0 0 0 2 2 2 0 0 0 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 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 1 1 2 3 4 4 5 5 6 7 7 8 9 10 10 12 12 13 13 14 7 11 6 6 8 14 9 11 11 8 9 10 15 12 16 13 17 14 18 19 1.7159 1.716 1.2647 1.2648 1.3518 1.3519 1.3812 1.3145 1.3997 1.439 1.3802 1.3856 1.0823 1.3904 1.0851 1.3905 1.0859 1.3856 1.084 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 9 2 2 3 1 1 8 4 4 7 5 5 7 8 8 12 1 1 5 10 10 13 12 12 14 4 4 13 1 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 11 14 11 3 11 11 8 9 9 7 10 10 7 15 15 12 16 16 5 6 6 13 17 17 14 18 18 13 19 19 89.2277 116.3697 108.856 120.4166 119.7931 119.7903 120.1021 109.4937 130.4042 114.6368 124.048 121.3152 115.9668 118.5106 125.5219 117.8998 122.449 119.6502 116.4558 121.1134 122.4308 119.737 120.1419 120.121 117.9103 121.0056 121.0841 124.0353 115.1729 120.7918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 7 7 14 14 8 8 11 11 9 9 2 2 3 3 1 1 9 9 1 1 8 8 4 4 7 7 8 8 16 16 10 10 17 17 12 12 18 18 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 7 7 11 11 8 8 14 14 9 9 11 11 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 8 9 5 6 7 10 13 19 7 15 1 6 1 5 1 5 4 10 4 10 5 15 5 15 12 16 12 16 13 17 13 17 14 18 14 18 4 19 4 19 -179.9567 0.0594 -0.0443 -179.9999 179.9805 -0.0119 -0.0047 179.9955 0.0356 179.7477 0.0139 179.969 179.946 -0.007 -0.0714 179.9756 30.0285 -149.9788 -149.9914 30.0013 -0.0674 -179.7567 179.9509 0.2616 0.0184 -179.6247 -179.9736 0.3833 -0.0083 -179.92 179.6451 -0.2666 -0.0066 -179.9664 179.9051 -0.0547 0.0137 -179.9865 179.9736 -0.0267 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 100 114 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 19 19 19 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= 4851 NPrTT= 25061 LenC2= 4323 LenP2D= 14732. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.44D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00469 0.01696 0.01884 0.01957 0.02031 0.02062 0.02216 0.02230 0.02239 0.02252 0.02269 0.02293 0.02322 0.02369 0.04464 0.09779 0.15671 0.15969 0.16000 0.16004 0.16040 0.17746 0.22025 0.22475 0.23652 0.24534 0.24631 0.25016 0.25040 0.25768 0.26701 0.28198 0.33124 0.35311 0.35419 0.35446 0.35583 0.35732 0.40478 0.43725 0.44710 0.45209 0.46704 0.47458 0.48228 0.48800 0.53928 0.54319 0.61316 0.77233 0.80441 RFO step: Lambda=-2.97506757D-06. 1 2 3 0.00235226 0.00000308 0.00000000 0.00000360 0.00000321 0.00000321 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 3.41473 3.43862 2.42446 2.45215 2.60035 2.56775 2.62140 2.49759 2.76926 2.76464 2.64886 2.68660 2.06068 2.66434 2.06758 2.67199 2.06853 2.67530 2.06695 2.06981 1.49535 2.06370 1.92395 2.19115 2.07167 2.02036 2.07883 1.93167 2.27269 2.01391 2.13234 2.13694 2.03020 2.06579 2.18719 2.07268 2.10906 2.10144 2.04360 2.07401 2.16558 2.08149 2.09765 2.10404 2.06613 2.11717 2.09989 2.15003 2.02143 2.11172 3.14004 -0.00211 0.00222 -3.14018 -3.14089 0.00060 -0.00013 3.14084 -0.00020 -3.13998 -0.00162 3.14083 3.13892 -0.00354 -0.00212 3.13861 -0.00483 3.13686 3.13745 -0.00405 0.00185 3.14149 -3.14038 -0.00074 -0.00056 3.14039 3.14093 -0.00131 0.00004 3.14128 -3.14091 0.00033 0.00039 3.14083 -3.14084 -0.00040 -0.00036 -3.14131 -3.14082 0.00142 0.00021 -0.00009 0.00043 0.00076 0.00003 0.00005 -0.00001 0.00064 0.00028 0.00001 0.00029 0.00028 0.00005 0.00007 0.00001 0.00004 0.00002 0.00019 0.00005 0.00004 0.00011 -0.00006 -0.00010 -0.00002 0.00005 -0.00003 0.00042 -0.00008 -0.00034 0.00009 0.00004 -0.00013 0.00010 0.00006 -0.00017 -0.00001 -0.00011 0.00011 -0.00002 0.00001 0.00001 -0.00005 0.00001 0.00004 0.00005 0.00001 -0.00006 0.00003 0.00002 -0.00004 0.00007 0.00010 -0.00011 -0.00007 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00005 0.00008 0.00004 -0.00001 0.00003 -0.00005 -0.00001 0.00001 0.00001 -0.00003 -0.00003 -0.00008 -0.00002 -0.00004 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00004 0.00045 0.00061 0.00014 0.00034 0.00004 0.00002 -0.00014 0.00000 0.00032 -0.00014 0.00015 0.00013 0.00005 0.00003 0.00005 0.00005 0.00000 0.00011 0.00006 0.00005 -0.00031 -0.00005 -0.00032 0.00045 -0.00008 -0.00037 0.00045 -0.00002 -0.00044 0.00022 0.00009 -0.00031 0.00031 0.00004 -0.00038 -0.00007 -0.00034 0.00039 0.00034 -0.00029 -0.00006 -0.00002 -0.00004 0.00006 0.00006 0.00010 -0.00017 -0.00003 0.00013 -0.00010 0.00143 0.00104 -0.00089 -0.00097 -0.00049 -0.00077 0.00051 -0.00009 0.00044 -0.00151 0.00045 0.00054 0.00002 -0.00006 -0.00002 -0.00011 0.00075 0.00103 0.00121 0.00149 -0.00111 0.00098 -0.00154 0.00056 0.00055 0.00120 0.00025 0.00090 -0.00004 0.00024 -0.00071 -0.00043 -0.00020 0.00036 -0.00048 0.00008 -0.00004 0.00060 -0.00058 0.00005 -0.00011 -0.00128 0.00045 0.00067 -0.00002 0.00010 0.00020 0.00120 0.00017 0.00016 0.00043 0.00045 0.00010 0.00011 -0.00005 -0.00001 0.00005 0.00024 0.00007 0.00004 0.00087 -0.00025 0.00005 -0.00067 0.00030 0.00038 0.00162 -0.00057 -0.00105 0.00021 0.00013 -0.00034 0.00013 0.00058 -0.00071 0.00005 -0.00040 0.00036 -0.00048 0.00042 0.00006 -0.00019 0.00008 0.00012 0.00013 0.00006 -0.00018 0.00014 0.00003 -0.00016 -0.00020 0.00073 -0.00149 -0.00041 0.00017 0.00073 -0.00090 0.00139 -0.00115 0.00033 0.00178 0.00063 -0.00066 0.00050 -0.00092 0.00024 0.00041 -0.00014 -0.00072 -0.00128 0.00005 -0.00155 0.00111 -0.00049 -0.00036 -0.00081 0.00024 -0.00022 0.00012 -0.00017 0.00058 0.00028 -0.00027 0.00004 0.00003 0.00033 0.00067 -0.00172 0.00037 -0.00202 0.00034 -0.00067 0.00059 0.00101 0.00002 0.00012 0.00005 0.00120 0.00049 0.00002 0.00058 0.00058 0.00014 0.00014 0.00000 0.00004 0.00005 0.00035 0.00013 0.00009 0.00055 -0.00029 -0.00027 -0.00022 0.00021 0.00001 0.00207 -0.00059 -0.00148 0.00043 0.00022 -0.00065 0.00045 0.00063 -0.00108 -0.00001 -0.00074 0.00075 -0.00014 0.00014 0.00000 -0.00022 0.00004 0.00018 0.00019 0.00016 -0.00035 0.00011 0.00015 -0.00027 0.00122 0.00177 -0.00238 -0.00138 -0.00032 -0.00004 -0.00038 0.00129 -0.00070 -0.00117 0.00223 0.00117 -0.00064 0.00044 -0.00094 0.00013 0.00116 0.00088 0.00049 0.00021 -0.00106 -0.00056 -0.00044 0.00007 0.00019 0.00039 0.00048 0.00069 0.00008 0.00006 -0.00013 -0.00014 -0.00046 0.00040 -0.00045 0.00041 0.00064 -0.00112 -0.00021 -0.00197 3.41507 3.43795 2.42505 2.45316 2.60038 2.56787 2.62145 2.49879 2.76975 2.76466 2.64944 2.68719 2.06082 2.66448 2.06758 2.67203 2.06858 2.67565 2.06707 2.06990 1.49590 2.06341 1.92368 2.19093 2.07189 2.02037 2.08089 1.93108 2.27121 2.01434 2.13256 2.13629 2.03066 2.06642 2.18611 2.07266 2.10833 2.10220 2.04346 2.07414 2.16558 2.08128 2.09769 2.10422 2.06632 2.11733 2.09954 2.15014 2.02159 2.11145 3.14126 -0.00034 -0.00016 -3.14156 -3.14121 0.00056 -0.00051 -3.14105 -0.00090 -3.14115 0.00061 -3.14119 3.13828 -0.00311 -0.00306 3.13874 -0.00367 3.13775 3.13794 -0.00383 0.00079 3.14093 -3.14082 -0.00068 -0.00037 3.14078 3.14141 -0.00062 0.00012 3.14134 -3.14103 0.00019 -0.00007 3.14123 -3.14129 0.00001 0.00028 3.14076 -3.14103 -0.00055 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000762 0.000150 0.006534 0.002352 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.564121e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 3 4 4 5 5 6 7 7 8 9 10 10 12 12 13 13 14 7 11 6 6 8 14 9 11 11 8 9 10 15 12 16 13 17 14 18 19 1.807 1.8196 1.283 1.2976 1.376 1.3588 1.3872 1.3217 1.4654 1.463 1.4017 1.4217 1.0905 1.4099 1.0941 1.414 1.0946 1.4157 1.0938 1.0953 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0008|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0006|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 A28 A29 A30 7 8 9 2 2 3 1 1 8 4 4 7 5 5 7 8 8 12 1 1 5 10 10 13 12 12 14 4 4 13 1 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 11 14 11 3 11 11 8 9 9 7 10 10 7 15 15 12 16 16 5 6 6 13 17 17 14 18 18 13 19 19 85.6773 118.2415 110.2343 125.5436 118.6982 115.7581 119.108 110.6764 130.2156 115.3886 122.174 122.4375 116.3222 118.3612 125.3165 118.7558 120.8404 120.4039 117.0896 118.8319 124.0785 119.2607 120.1867 120.5527 118.3803 121.3048 120.3149 123.1877 115.8197 120.9926 -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 = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = -0.0001|-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 11 11 7 7 14 14 8 8 11 11 9 9 2 2 3 3 1 1 9 9 1 1 8 8 4 4 7 7 8 8 16 16 10 10 17 17 12 12 18 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 7 7 11 11 8 8 14 14 9 9 11 11 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 8 9 5 6 7 10 13 19 7 15 1 6 1 5 1 5 4 10 4 10 5 15 5 15 12 16 12 16 13 17 13 17 14 18 14 18 4 19 4 179.9111 -0.1209 0.1271 -179.9191 -179.96 0.0343 -0.0075 -180.0429 -0.0112 -179.9074 -0.0926 -180.0438 179.8466 -0.203 -0.1212 179.8292 -0.2767 179.729 179.7625 -0.2318 0.1059 179.9939 -179.9307 -0.0427 -0.0319 179.931 179.962 -0.0752 0.0024 179.9819 -179.9607 0.0188 0.0225 179.9566 -179.9569 -0.0229 -0.0208 180.0163 -179.9555 -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 = 0.0001|-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 = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1694999999999 AuxInfo=1/0/N:12,13,10,14,9,8,7,11,4,5,6,2,3,1/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,12.1,13.1/rA:19SO1O1N2N2NC3C3C3C3C3C3C3C3HHHHH/rB:;;;;s2s3;s1;s4s7;s5s7;s8;s1s5s6;s10;s12;s4s13;s9;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.883876 0.000000 2.938403 2.195196 0.000000 2.958413 6.687152 5.830380 0.000000 2.585050 2.733073 3.512933 4.630767 0.000000 2.717776 1.264728 1.264774 5.608760 2.379170 0.000000 1.715902 4.676501 4.404393 2.349389 2.341383 3.785493 0.000000 2.737089 6.106739 5.643941 1.351774 3.738548 5.164534 1.438960 0.000000 2.535753 4.087577 4.489536 3.639271 1.381168 3.535542 1.380240 2.559369 0.000000 3.970726 7.012368 6.798821 2.417551 4.442593 6.196234 2.462330 1.385603 3.110701 0.000000 1.716034 2.306057 2.306064 4.403212 1.314480 1.399712 2.410336 3.820450 2.192943 4.815461 0.000000 5.066990 8.348591 7.975625 2.795189 5.810751 7.473400 3.714016 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2.692262 2.822245 3.577052 4.738335 0.000000 2.833800 1.282969 1.297621 5.747636 2.462681 0.000000 1.806995 4.795232 4.455356 2.400024 2.369281 3.903052 0.000000 2.824458 6.250839 5.715752 1.376047 3.787090 5.308913 1.462985 0.000000 2.649287 4.184701 4.547366 3.755295 1.387184 3.633842 1.401718 2.598703 0.000000 4.166444 7.204738 6.972837 2.449111 4.501025 6.410265 2.528391 1.421689 3.133269 0.000000 1.819642 2.366248 2.341805 4.500265 1.321670 1.465429 2.465898 3.903372 2.222452 4.952613 0.000000 5.251689 8.558450 8.152403 2.833594 5.895938 7.700235 3.798160 2.436725 4.537755 1.409907 6.261322 0.000000 5.313315 9.014859 8.246531 2.440598 6.557189 8.012476 4.246276 2.784998 5.294462 2.436379 6.653300 1.413957 0.000000 4.297482 8.209190 7.168750 1.358795 6.020771 7.104921 3.653329 2.347198 4.928507 2.776059 5.853954 2.430322 1.415710 0.000000 3.713229 4.921697 5.569520 4.308736 2.133195 4.564166 2.218374 2.985378 1.090465 3.004542 3.227856 4.384707 5.387614 5.306270 0.000000 4.575196 7.046026 7.167680 3.435165 4.237341 6.424012 2.783012 2.193883 2.861326 1.094114 4.964673 2.178605 3.433346 3.869917 2.366737 0.000000 6.258519 9.365018 9.121725 3.928215 6.619329 8.586918 4.698146 3.435009 5.234145 2.176706 7.129057 1.094621 2.184262 3.431515 4.876370 2.514027 0.000000 6.345728 10.098758 9.266077 3.418301 7.650283 9.079387 5.338449 3.878142 6.379895 3.438277 7.734828 2.191525 1.093781 2.182609 6.429273 4.354060 2.538716 0.000000 4.774273 8.781425 7.491017 2.083844 6.813192 7.606456 4.483866 3.319198 5.829313 3.870725 6.474106 3.434709 2.191076 1.095294 6.304281 4.964260 4.356353 2.531801 0.000000 2.1247797 0.2999791 0.2628679 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= 151 151 151 151 151 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 4851 NPrTT= 25061 LenC2= 4298 LenP2D= 14568. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.30D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 150 150 150 150 151 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1019.24935961507 -1018.92946390400 0.319895711064 -1019.16517889477 -0.235714990765 -1018.47918805554 0.685990839222 -1019.56804208474 -1.088854029192 -1019.57326043987 -0.005218355137 -1019.61597054699 -0.042710107120 -1019.62011230970 -0.004141762711 -1019.62059186881 -0.000479559103 -1019.62062546247 -0.000033593666 -1019.62062693754 -0.000001475072 -1019.62064704087 -0.000020103329 -1019.62064675264 0.000000288235 -1019.62064710153 -0.000000348889 -1019.62064705811 0.000000043419 -1019.62064721102 -0.000000152916 -1019.62064722185 -0.000000010825 -1019.62064722227 -0.000000000425 -1019.62064722231 -0.000000000031 -1019.62064722232 -0.000000000017 -1019.62064722 20 1.017090861144e+03 -4.230565286312e+03 1.277079186256e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000777. IVT= 95376 IEndB= 95376 NGot= 402653184 MDV= 323662168 LenX= 323662168 LenY= 323636763 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.68926006e+00 6.90282114e-01 -2.59899935e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 -0.006987552 -0.068334161 -0.011069139 0.017229863 0.032646214 0.006753128 -0.010649033 -0.047341881 -0.010170855 -0.006008307 -0.014010767 0.001164627 -0.004500867 0.020751301 0.005031445 0.034028176 0.002176412 0.000942179 -0.006800365 0.015695803 0.000925640 0.016621318 -0.000762269 0.004689090 0.007468174 0.021936143 0.001763315 -0.009058837 0.018299538 -0.004258727 -0.000714838 0.021332951 0.003331772 -0.011879290 0.014979724 -0.005098168 -0.015253338 0.001292760 -0.001417295 0.006577096 -0.022231602 0.007208856 -0.002554901 0.004475709 0.001839768 0.004742353 0.004015602 -0.001940781 -0.003806634 0.004568478 -0.001994936 -0.006052543 -0.002551982 0.000336103 -0.002400476 -0.006937973 0.001963977 0.068334161 0.015697188 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1019.64302157880 -1019.64317868852 -0.000157109723 -1019.64317680328 0.000001885239 -1019.64318019164 -0.000003388357 -1019.64318097989 -0.000000788248 -1019.64320585872 -0.000024878834 -1019.64320504577 0.000000812956 -1019.64320596544 -0.000000919675 -1019.64320594410 0.000000021342 -1019.64320604274 -0.000000098643 -1019.64320604525 -0.000000002506 -1019.64320604533 -0.000000000085 -1019.64320604538 -0.000000000051 -1019.64320604537 0.000000000014 -1019.64320605 14 1.015920560721e+03 -4.188225163383e+03 1.256777489079e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000777. IVT= 95376 IEndB= 95376 NGot= 402653184 MDV= 323662168 LenX= 323662168 LenY= 323636763 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= 12561 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 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 -88.164367 -18.809928 -18.807318 -14.223122 -14.052985 -14.035124 -10.024576 -9.993097 -9.985216 -9.976557 -9.970568 -9.958829 -9.955638 -9.950678 -7.764339 -5.785810 -5.781628 -5.776333 -1.119710 -0.964495 -0.938028 -0.904326 -0.786179 -0.767348 -0.759653 -0.727974 -0.667064 -0.621992 -0.604259 -0.559195 -0.521789 -0.509471 -0.482064 -0.479868 -0.468476 -0.458711 -0.447754 -0.436976 -0.413831 -0.410759 -0.388577 -0.383697 -0.364984 -0.360406 -0.310916 -0.291444 -0.281686 -0.271115 -0.270523 -0.263821 -0.245413 -0.245329 -0.238379 -0.156700 -0.107399 -0.091577 -0.050625 -0.037180 -0.012719 0.006776 0.056943 0.063951 0.078771 0.089713 0.099706 0.112004 0.121920 0.137888 0.159163 0.173250 0.187120 0.191158 0.204763 0.226650 0.231853 0.233423 0.251260 0.258801 0.281812 0.284673 0.285111 0.293898 0.301295 0.313745 0.336136 0.337989 0.339035 0.345412 0.358454 0.372646 0.375612 0.389613 0.393636 0.403823 0.422417 0.431273 0.441331 0.467843 0.492559 0.515946 0.516568 0.522247 0.523922 0.529228 0.557062 0.561482 0.566344 0.572260 0.596732 0.602817 0.622841 0.639990 0.672969 0.676623 0.695625 0.729223 0.747993 0.771614 0.794941 0.811483 0.823100 0.859523 0.867820 0.878365 0.910482 0.916113 0.958830 0.968474 0.992131 1.084317 1.114502 1.154773 1.206934 1.266942 1.283074 1.361153 1.423187 1.454572 1.544494 1.719552 5.050624 5.090834 5.197417 7.429840 22.261430 22.401976 22.422832 22.491235 22.561691 22.586020 22.660283 22.703628 31.304730 31.470985 31.505000 41.441371 41.537618 191.694968 121.095906 29.116705 29.117046 22.047014 22.045934 22.045690 15.953671 15.954508 15.953118 15.954598 15.955485 15.955738 15.954192 15.955354 18.394264 17.457253 17.462042 17.471709 2.492797 2.806718 1.892347 1.832540 1.960083 1.729228 2.062223 1.896058 2.062351 1.679903 1.658213 1.719293 1.983337 1.767667 1.669287 1.614248 1.578959 1.999989 1.680323 1.880738 1.630100 1.158142 1.507334 1.272262 1.521643 1.877412 1.289786 1.302649 1.875199 2.357350 1.993446 2.372513 1.985190 1.960750 1.999978 2.337387 1.909287 1.530684 2.068979 2.316755 1.827142 2.969008 1.797073 1.931512 1.792846 2.471495 1.288165 1.388627 1.501753 1.930954 1.819514 1.234601 1.826688 1.488892 2.146314 1.281083 1.740315 1.413175 1.314245 2.114947 1.391228 2.083974 1.364971 1.849033 1.321018 1.897919 2.001094 1.460202 1.959668 2.213667 1.516892 2.892803 2.426326 1.528715 1.964332 2.094874 1.525520 2.843314 2.496935 2.288073 2.998917 2.543227 2.049364 2.443674 2.523417 2.355558 2.006959 3.030222 2.115614 2.633863 2.697049 1.898317 2.256831 2.207449 2.038017 2.632462 2.361374 2.313704 2.400543 2.388567 2.378890 2.550191 2.675820 2.780739 2.653289 2.701356 2.871782 2.799225 2.838671 2.692667 2.944465 2.703423 2.774275 2.886735 2.790789 3.197364 3.503596 3.624443 3.330317 3.827562 4.919935 5.350802 13.831829 13.880676 13.863667 29.807359 57.410197 57.407288 57.404898 57.402214 57.403462 57.396138 57.392674 57.383215 80.068235 80.068248 80.069583 105.851301 105.839237 495.327507 1.015920560721D+03 PT998.300S 2017-07-30T16:16:05.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O O N N N C C C C C C C C H H H H H 0.517571 -0.169527 -0.204661 -0.032417 0.078628 0.132477 -0.210399 0.222291 -0.329619 -0.301525 -0.288062 -0.182321 -0.166369 -0.371271 0.283671 0.259309 0.253204 0.249394 0.259625 0.00000 -14.03512 -10.02458 -9.99310 -9.98522 -9.97656 -9.97057 -9.95883 -9.95564 -9.95068 -7.76434 -5.78581 -5.78163 -5.77633 -1.11971 -0.96449 -0.93803 -0.90433 -0.78618 -0.76735 -0.75965 -0.72797 -0.66706 -0.62199 -0.60426 -0.55920 -0.52179 -0.50947 -0.48206 -0.47987 -0.46848 -0.45871 -0.44775 -0.43698 -0.41383 -0.41076 -0.38858 -0.38370 -0.36498 -0.36041 -0.31092 -0.29144 -0.28169 -0.27112 -0.27052 -0.26382 -0.24541 -0.24533 -0.23838 -0.15670 -0.10740 -0.09158 -0.05063 -0.03718 -0.01272 0.00678 0.05694 0.06395 0.07877 0.08971 0.09971 0.11200 0.12192 0.13789 0.15916 0.17325 0.18712 0.19116 0.20476 0.22665 0.23185 0.23342 0.25126 0.25880 0.28181 0.28467 0.28511 0.29390 0.30129 0.31375 0.33614 0.33799 0.33904 0.34541 0.35845 0.37265 0.37561 0.38961 0.39364 0.40382 0.42242 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-3.03194 -0.92256 1.24306 0.34821 -1.58303 -1.85931 -0.11541 0.06415 0.00052 0.03269 0.09433 -0.20485 -0.09458 -0.01027 0.02036 0.09669 0.00437 -0.02500 -0.00444 0.02924 -0.00678 -0.00758 -0.08670 -0.00553 0.00768 -0.04078 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74116 1.22715 0.98026 1.00469 1.12003 0.85522 1.78983 1.79747 1.80509 0.21147 0.20991 0.20937 0.59630 0.70073 0.78787 0.27896 0.45810 0.78051 1.13280 0.85876 0.99738 0.93182 1.09346 1.14771 1.03282 0.29583 0.31927 0.35613 1.13279 0.85880 0.99337 0.93412 1.36508 0.86767 1.04426 0.45372 0.18405 0.37314 1.15977 0.83028 0.88885 0.75995 1.04644 1.04000 0.83278 0.09884 0.11698 0.28595 1.15982 0.83026 0.89827 0.72361 1.02240 1.04750 0.83843 0.06593 0.07346 0.26160 1.15964 0.83053 0.89425 0.62159 0.98443 0.95628 0.97790 0.12570 0.03065 0.29828 1.17446 0.81384 0.75141 0.67062 0.91157 0.85933 0.80298 -0.04804 -0.02723 0.29112 1.17438 0.81390 0.76736 0.37683 0.90853 0.88305 0.78731 -0.15720 0.00860 0.19981 1.17436 0.81414 0.76216 0.50245 0.83732 0.95592 0.80840 0.14032 0.11156 0.20812 1.17437 0.81405 0.75518 0.52773 0.91959 0.93816 0.75978 -0.00899 0.15517 0.23152 1.17443 0.81409 0.77545 0.49158 0.80925 0.86734 0.87046 0.02807 0.13908 0.25491 1.17444 0.81413 0.76073 0.51912 0.93184 0.93551 0.72900 0.04103 0.05094 0.22505 1.17441 0.81417 0.75932 0.51512 0.94762 0.91099 0.74798 0.13253 -0.07251 0.23389 1.17444 0.81416 0.77214 0.49927 0.86756 0.96914 0.74246 0.13190 0.16818 0.21205 0.51143 0.21919 0.51418 0.24761 0.51350 0.23791 0.51207 0.24569 0.51466 0.23106 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O O N N N C C C C C C C C H H H H H 0.445869 -0.165976 -0.207005 -0.059843 0.078720 0.120749 -0.200060 0.237442 -0.314751 -0.266565 -0.224671 -0.181782 -0.163518 -0.351288 0.269377 0.238208 0.248582 0.242237 0.254276 0.00000 -3.58556693e+00 7.50853125e-01 -1.23122003e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.1136 1.9085 -0.3129 9.3165 -92.4698 -85.9942 -88.0095 -1.9431 0.0052 -0.1576 -3.6453 2.8303 0.8150 -1.9431 0.0052 -0.1576 -237.4339 33.1668 -4.7850 -45.0635 3.9763 -5.6571 10.3746 5.4392 -4.0977 5.1827 -4266.7613 -648.2150 -98.9340 59.2808 -40.7473 33.1180 23.5593 -34.5217 30.0945 -820.1531 -731.1689 -136.8069 9.9115 -13.1893 7.2778 0 -1019.643206 6.692E-9 2.204E-4 -2.7101729,2.104265,0.6059079,-1.444657,0.0038938,-0.1171686 C01 [X(C8H5N3O2S1)] -3.5855669 0.7508531 -0.123122 @ 0.000314341 0.000023181 -0.000176407 0.000340682 0.000281967 -0.000009009 0.000084603 -0.000740008 0.000099300 0.000057587 -0.000052070 -0.000030408 -0.000133946 0.000676577 -0.000160872 -0.000143992 0.000428873 -0.000053629 -0.000386630 -0.000357738 0.000188958 0.000128805 -0.000010618 0.000033500 0.000279440 0.000175988 -0.000119902 -0.000214721 0.000286437 -0.000004329 -0.000188119 -0.000623308 0.000234640 -0.000084704 -0.000017478 0.000002328 -0.000050908 0.000142658 0.000048021 0.000104611 -0.000115245 -0.000058009 -0.000129098 0.000006866 0.000019364 0.000101079 -0.000025840 -0.000013369 -0.000010052 0.000015241 -0.000003508 -0.000038669 -0.000063564 -0.000037524 -0.000030310 -0.000031919 0.000040855 202.1694999999999 AuxInfo=1/0/N:12,13,10,14,9,8,7,11,4,5,6,2,3,1/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,12.1,13.1/rA:19SO1O1N2N2NC3C3C3C3C3C3C3C3HHHHH/rB:;;;;s2s3;s1;s4s7;s5s7;s8;s1s5s6;s10;s12;s4s13;s9;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000149430 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H5N3O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.1694999999999 0 1 AuxInfo=1/0/N:12,13,10,14,9,8,7,11,4,5,6,2,3,1/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,12.1,13.1/rA:19SO1O1N2N2NC3C3C3C3C3C3C3C3HHHHH/rB:;;;;s2s3;s1;s4s7;s5s7;s8;s1s5s6;s10;s12;s4s13;s9;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-434.inp" -scrdir="/scratch/" chk=000149430-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 000149430 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 0 0 0 2 2 2 0 0 0 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 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| 0.000756 0.000226 0.015038 0.005123 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.220585e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 895.8839437703 158 368 158 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1694999999999 AuxInfo=1/0/N:12,13,10,14,9,8,7,11,4,5,6,2,3,1/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,12.1,13.1/rA:19SO1O1N2N2NC3C3C3C3C3C3C3C3HHHHH/rB:;;;;s2s3;s1;s4s7;s5s7;s8;s1s5s6;s10;s12;s4s13;s9;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.018846 0.000000 2.937809 2.294648 0.000000 2.951154 6.851911 5.851788 0.000000 2.692261 2.822245 3.577053 4.738335 0.000000 2.833800 1.282969 1.297622 5.747636 2.462681 0.000000 1.806995 4.795232 4.455356 2.400024 2.369280 3.903052 0.000000 2.824458 6.250838 5.715752 1.376047 3.787089 5.308913 1.462985 0.000000 2.649287 4.184701 4.547366 3.755294 1.387184 3.633843 1.401717 2.598703 0.000000 4.166444 7.204738 6.972838 2.449111 4.501025 6.410265 2.528392 1.421689 3.133269 0.000000 1.819641 2.366248 2.341805 4.500265 1.321671 1.465429 2.465897 3.903372 2.222452 4.952613 0.000000 5.251690 8.558450 8.152404 2.833594 5.895938 7.700235 3.798161 2.436725 4.537755 1.409907 6.261322 0.000000 5.313316 9.014859 8.246530 2.440598 6.557188 8.012476 4.246277 2.784998 5.294462 2.436378 6.653300 1.413957 0.000000 4.297482 8.209190 7.168750 1.358795 6.020771 7.104921 3.653329 2.347197 4.928507 2.776059 5.853954 2.430322 1.415710 0.000000 3.713228 4.921696 5.569519 4.308735 2.133194 4.564165 2.218374 2.985378 1.090464 3.004542 3.227855 4.384707 5.387614 5.306270 0.000000 4.575196 7.046026 7.167679 3.435165 4.237340 6.424012 2.783012 2.193884 2.861326 1.094115 4.964672 2.178606 3.433347 3.869918 2.366737 0.000000 6.258520 9.365018 9.121725 3.928215 6.619329 8.586918 4.698147 3.435010 5.234144 2.176706 7.129057 1.094621 2.184263 3.431516 4.876370 2.514028 0.000000 6.345729 10.098758 9.266077 3.418301 7.650283 9.079387 5.338450 3.878142 6.379895 3.438277 7.734828 2.191525 1.093782 2.182610 6.429274 4.354060 2.538716 0.000000 4.774274 8.781425 7.491017 2.083844 6.813192 7.606456 4.483866 3.319198 5.829313 3.870725 6.474106 3.434708 2.191076 1.095294 6.304281 4.964260 4.356353 2.531800 0.000000 C8H5N3O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1694999999999 AuxInfo=1/0/N:12,13,10,14,9,8,7,11,4,5,6,2,3,1/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,12.1,13.1/rA:19SO1O1N2N2NC3C3C3C3C3C3C3C3HHHHH/rB:;;;;s2s3;s1;s4s7;s5s7;s8;s1s5s6;s10;s12;s4s13;s9;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;; 2.1247800 0.2999791 0.2628679 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= 4851 NPrTT= 25061 LenC2= 4298 LenP2D= 14568. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.30D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 151 151 151 151 151 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1019.27202425357 -1018.81555045918 0.456473794387 -1019.02986397666 -0.214313517478 -1018.38921299611 0.640650980546 -1019.60742122797 -1.218208231856 -1019.52402057427 0.083400653697 -1019.63151626801 -0.107495693739 -1019.64241962246 -0.010903354455 -1019.64313457591 -0.000714953447 -1019.64318742867 -0.000052852755 -1019.64320250722 -0.000015078557 -1019.64320527549 -0.000002768262 -1019.64323071922 -0.000025443734 -1019.64323025443 0.000000464790 -1019.64323065542 -0.000000400987 -1019.64323074397 -0.000000088551 -1019.64323093656 -0.000000192592 -1019.64323093958 -0.000000003022 -1019.64323093984 -0.000000000256 -1019.64323093990 -0.000000000058 -1019.64323093987 0.000000000028 -1019.64323094 21 1.015920450232e+03 -4.188225040237e+03 1.256777415294e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001033. IVT= 95632 IEndB= 95632 NGot= 402653184 MDV= 323661912 LenX= 323661912 LenY= 323636507 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= 12561 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 402652832 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80911325. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 9.28D-15 1.67D-09 XBig12= 1.11D+03 2.10D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 9.28D-15 1.67D-09 XBig12= 5.25D+02 4.44D+00. 57 vectors produced by pass 2 Test12= 9.28D-15 1.67D-09 XBig12= 4.41D+00 2.62D-01. 57 vectors produced by pass 3 Test12= 9.28D-15 1.67D-09 XBig12= 8.07D-03 1.08D-02. 54 vectors produced by pass 4 Test12= 9.28D-15 1.67D-09 XBig12= 3.51D-06 2.02D-04. 20 vectors produced by pass 5 Test12= 9.28D-15 1.67D-09 XBig12= 1.40D-10 1.32D-06. 2 vectors produced by pass 6 Test12= 9.28D-15 1.67D-09 XBig12= 1.28D-14 1.77D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 304 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.501 -4.555 135.454 -0.021 0.006 48.190 566.183 -30.269 397.072 -0.177 0.329 71.680 (Enter /mnt/data/applications/G09/g09/l716.exe) PT684.500S 2017-07-30T16:19:08.000+02:00 -88.16436 -18.80993 -18.80732 -14.22312 -14.05298 -14.03513 -10.02457 -9.99310 -9.98522 -9.97656 -9.97058 -9.95884 -9.95564 -9.95068 -7.76434 -5.78581 -5.78162 -5.77633 -1.11971 -0.96449 -0.93803 -0.90433 -0.78618 -0.76735 -0.75965 -0.72797 -0.66706 -0.62199 -0.60426 -0.55920 -0.52179 -0.50947 -0.48206 -0.47987 -0.46848 -0.45871 -0.44776 -0.43698 -0.41383 -0.41076 -0.38858 -0.38370 -0.36499 -0.36041 -0.31092 -0.29144 -0.28168 -0.27112 -0.27052 -0.26382 -0.24541 -0.24533 -0.23838 -0.15670 -0.10740 -0.09158 -0.05063 -0.03718 -0.01272 0.00678 0.05693 0.06394 0.07875 0.08971 0.09970 0.11200 0.12192 0.13788 0.15915 0.17324 0.18712 0.19114 0.20476 0.22659 0.23185 0.23340 0.25122 0.25879 0.28174 0.28466 0.28513 0.29389 0.30129 0.31373 0.33608 0.33799 0.33904 0.34541 0.35842 0.37264 0.37562 0.38962 0.39363 0.40377 0.42237 0.43126 0.44132 0.46784 0.49256 0.51595 0.51656 0.52225 0.52393 0.52923 0.55707 0.56149 0.56634 0.57228 0.59673 0.60284 0.62285 0.63998 0.67300 0.67663 0.69564 0.72920 0.74798 0.77160 0.79495 0.81148 0.82310 0.85953 0.86782 0.87835 0.91041 0.91611 0.95883 0.96845 0.99212 1.08426 1.11450 1.15477 1.20692 1.26695 1.28308 1.36113 1.42319 1.45457 1.54448 1.71955 5.05062 5.09083 5.19741 7.42984 22.26143 22.40197 22.42283 22.49123 22.56169 22.58601 22.66028 22.70362 31.30473 31.47099 31.50499 41.44137 41.53762 191.69497 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O O N N N C C C C C C C C H H H H H 0.445856 -0.165977 -0.207011 -0.059742 0.078732 0.120746 -0.200092 0.237268 -0.314752 -0.266503 -0.224643 -0.181783 -0.163453 -0.351374 0.269383 0.238232 0.248581 0.242233 0.254299 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S O O N N N C C C C C C C C 0.445856 -0.165977 -0.207011 -0.059742 0.078732 0.120746 -0.200092 0.237268 -0.045369 -0.028271 -0.224643 0.066799 0.078780 -0.097075 0.00000 3.60069677e+00 6.85269709e-01 -3.39864784e-03 2.63501033e+02 -4.55469002e+00 1.35453930e+02 -2.05093666e-02 6.30431933e-03 4.81898975e+01 -11.2534 -0.0030 -0.0030 -0.0027 5.6557 6.7818 45.7943 54.5255 75.6903 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 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 45.3301 54.5126 75.6796 92.3701 154.1554 199.6697 256.6323 286.1254 386.1178 400.3421 403.7585 441.3279 490.9403 545.9425 601.7292 610.2691 627.2131 674.7879 683.4114 700.8306 740.9734 744.8265 792.7560 851.9543 898.3807 950.6222 966.0955 968.3012 1002.9883 1022.7731 1042.1896 1089.3420 1157.8122 1172.1039 1222.8459 1236.1099 1291.4237 1305.4146 1321.1561 1376.3823 1412.4531 1416.0119 1441.2705 1514.7190 1562.0043 1577.1103 3142.0378 3148.5652 3163.7645 3180.3912 3200.2598 7.1773 7.1696 9.9382 7.6386 6.8894 10.3752 9.6003 5.8179 9.5793 3.3835 14.0248 4.8034 9.9583 5.4803 3.2395 7.6206 12.3211 13.5921 7.2453 8.7727 1.8490 12.3342 2.0396 1.5454 1.3180 7.1027 1.4408 7.7533 1.3517 8.2621 2.2642 1.6892 4.8658 1.1182 5.3024 2.1351 1.6505 2.3869 9.0856 14.4085 2.2833 4.5079 2.4892 6.2428 5.4340 5.6190 1.0878 1.0901 1.0952 1.1015 1.0952 0.0087 0.0126 0.0335 0.0384 0.0965 0.2437 0.3725 0.2806 0.8414 0.3195 1.3471 0.5512 1.4141 0.9624 0.6911 1.6722 2.8558 3.6465 1.9937 2.5387 0.5981 4.0316 0.7552 0.6609 0.6267 3.7817 0.7923 4.2831 0.8012 5.0921 1.4490 1.1810 3.8431 0.9051 4.6716 1.9221 1.6219 2.3965 9.3436 16.0822 2.6839 5.3255 3.0465 8.4391 7.8115 8.2344 6.3275 6.3671 6.4589 6.5647 6.6085 0.5771 0.1704 0.4556 0.3088 3.4770 4.1251 0.5769 0.0148 1.6261 5.6446 1.7973 1.9003 0.3557 7.8740 1.7698 3.5265 0.7203 5.1023 4.6491 2.3019 25.5078 52.5303 67.4192 16.9537 0.4152 2.4482 1.4465 0.6922 0.0515 24.6661 1.3262 3.4963 214.4319 11.2994 116.1060 138.6255 0.8567 1.5244 3.2205 142.2857 20.8240 120.6323 12.4130 12.2323 9.5300 16.8857 11.4581 3.3636 16.2637 19.1202 6.1249 16 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 0.00 0.00 0.07 0.00 0.00 -0.34 0.00 0.00 0.35 0.00 0.00 -0.22 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 0.00 0.23 0.00 0.00 0.00 0.00 0.00 0.19 0.00 0.00 -0.06 0.00 0.00 -0.26 0.00 0.00 -0.10 0.00 0.00 0.44 0.00 0.00 0.37 0.00 0.00 -0.10 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