Gaussian 09 GINC-KIMIK2029 CBGUSER 000227128 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 128.08769999999998 0 1 AuxInfo=1/0/N:6,7,9,10,5,4,8,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.2,10.1/rA:18O1N2NC3CC3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s4;s1s3s5;s2s6;s2s7;s5;s5;s6;s7;s9;s10;s3;s3;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27978.inp" -scrdir="/scratch/" chk=000227128.chk nprocshared=4 mem=7500MB #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 000227128 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 0 2 2 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 9 10 8 9 10 8 17 18 5 6 7 8 11 12 9 13 10 14 15 16 1.2279 1.3519 1.3521 1.3789 1.015 1.0145 1.4906 1.3906 1.3905 1.5203 1.0976 1.0977 1.3857 1.0847 1.3856 1.0846 1.085 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 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 9 8 8 17 5 5 6 4 4 4 8 8 11 4 4 9 4 4 10 1 1 3 2 2 6 2 2 7 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 17 18 18 6 7 7 8 11 12 11 12 12 9 13 13 10 14 14 3 5 5 6 15 15 7 16 16 116.3557 122.2756 120.9613 116.763 120.1621 120.1069 119.731 113.8258 110.0452 109.9434 108.1859 108.4343 106.0975 117.906 121.6878 120.406 117.9118 121.6843 120.4038 123.596 123.6431 112.7601 124.048 115.1693 120.7827 124.0475 115.1658 120.7866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 9 9 17 17 18 18 6 6 6 7 7 7 5 5 7 7 5 5 6 6 4 4 11 11 12 12 4 4 13 13 4 4 14 14 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 10 10 8 8 8 8 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 6 15 7 16 1 5 1 5 8 11 12 8 11 12 9 13 9 13 10 14 10 14 1 3 1 3 1 3 2 15 2 15 2 16 2 16 -0.0182 179.9546 0.0135 -179.9552 179.8039 0.1128 -0.196 -179.8872 -90.072 31.549 148.0602 90.0006 -148.3783 -31.8672 -179.9321 0.1741 -0.0045 -179.8983 179.928 -0.1777 0.0003 179.8946 3.3242 -176.9848 -119.3227 60.3683 126.0234 -54.2856 0.0141 -179.9572 179.9093 -0.062 -0.005 179.962 -179.9007 0.0662 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 92 108 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2926 NPrTT= 15112 LenC2= 2796 LenP2D= 10255. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 1.64D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00182 0.01511 0.01735 0.01912 0.02212 0.02243 0.02268 0.02314 0.02375 0.02416 0.02786 0.03866 0.04955 0.06322 0.09582 0.12194 0.13635 0.14979 0.15998 0.16005 0.16023 0.16262 0.21419 0.21986 0.22078 0.23201 0.23809 0.24960 0.26122 0.29859 0.33930 0.33983 0.34823 0.35395 0.35413 0.35715 0.36544 0.43519 0.45169 0.45541 0.45789 0.47415 0.48616 0.50326 0.53869 0.53975 0.80812 RFO step: Lambda=-1.80339206D-07. 1 2 3 0.00116155 0.00000199 0.00000000 0.00000238 0.00000107 0.00000107 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.39070 2.58637 2.58028 2.61576 1.92360 1.92804 2.88393 2.68117 2.67676 2.91321 2.08869 2.08735 2.66840 2.06873 2.67300 2.07167 2.07090 2.07167 2.03448 2.13686 2.06649 2.07902 2.11470 2.11716 2.05131 1.95322 1.91143 1.92157 1.85112 1.94446 1.87912 2.07846 2.09910 2.10552 2.08365 2.10951 2.09000 2.13379 2.13318 2.01611 2.16173 2.01785 2.10360 2.15673 2.02106 2.10539 -0.00356 3.14018 -0.00010 3.14112 -3.11304 0.01327 -0.01530 3.11101 -0.96943 1.07819 3.14114 2.17839 -2.05718 0.00577 -3.13523 0.02171 0.00037 -3.12588 3.13188 -0.00148 -0.00371 -3.13707 1.31656 -1.80975 -0.76693 2.38994 -2.80682 0.35005 0.00345 -3.14039 3.12964 -0.01420 0.00375 -3.13746 3.13720 -0.00401 0.00012 0.00001 -0.00002 -0.00007 0.00004 -0.00001 -0.00007 0.00003 0.00001 0.00007 -0.00001 0.00003 -0.00001 0.00002 0.00003 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00006 -0.00003 0.00005 -0.00004 -0.00001 0.00004 0.00001 0.00001 -0.00002 -0.00003 -0.00001 0.00000 -0.00004 0.00004 0.00000 0.00000 0.00000 0.00007 -0.00006 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00004 0.00006 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00003 0.00003 0.00001 -0.00002 0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00006 -0.00001 -0.00008 0.00004 0.00006 -0.00035 0.00008 0.00002 0.00041 0.00012 0.00007 0.00006 0.00002 0.00008 0.00002 0.00003 0.00002 -0.00001 -0.00020 0.00020 -0.00011 0.00016 -0.00017 0.00001 0.00046 0.00015 0.00017 -0.00083 0.00015 -0.00015 -0.00006 -0.00009 0.00014 0.00002 -0.00001 -0.00001 0.00023 -0.00043 0.00020 0.00004 -0.00005 0.00000 -0.00002 0.00000 0.00002 -0.00019 -0.00006 0.00021 0.00019 0.00204 0.00330 -0.00094 0.00031 0.00134 0.00069 0.00070 0.00119 0.00053 0.00054 0.00000 0.00009 0.00014 0.00023 0.00004 0.00032 -0.00012 0.00017 -0.00027 -0.00154 -0.00019 -0.00145 0.00039 -0.00087 0.00001 -0.00012 -0.00008 -0.00021 -0.00007 -0.00005 -0.00035 -0.00033 0.00009 -0.00001 -0.00003 -0.00012 0.00004 -0.00006 -0.00001 0.00002 0.00002 0.00004 -0.00010 0.00001 -0.00009 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00012 0.00026 -0.00020 0.00004 0.00000 -0.00004 -0.00005 0.00018 0.00000 0.00029 -0.00035 -0.00006 0.00007 -0.00020 0.00013 -0.00002 0.00002 0.00000 0.00013 0.00004 -0.00018 -0.00005 -0.00002 0.00007 0.00002 -0.00003 0.00001 0.00082 -0.00059 -0.00028 -0.00064 0.00129 0.00098 -0.00044 -0.00075 -0.00078 -0.00033 -0.00029 -0.00075 -0.00030 -0.00026 0.00021 -0.00004 0.00017 -0.00007 0.00029 0.00013 0.00032 0.00016 0.00176 0.00206 0.00138 0.00169 0.00146 0.00177 -0.00079 0.00069 -0.00054 0.00093 -0.00029 0.00010 -0.00012 0.00026 0.00012 0.00004 -0.00004 -0.00021 0.00008 -0.00001 -0.00037 0.00010 0.00004 0.00046 0.00002 0.00007 -0.00003 0.00004 0.00008 0.00001 0.00001 0.00001 0.00002 -0.00033 0.00045 -0.00031 0.00020 -0.00017 -0.00003 0.00040 0.00033 0.00017 -0.00053 -0.00020 -0.00020 0.00002 -0.00029 0.00027 0.00000 0.00001 -0.00001 0.00036 -0.00038 0.00003 -0.00001 -0.00007 0.00008 0.00000 -0.00003 0.00003 0.00064 -0.00065 -0.00006 -0.00045 0.00332 0.00428 -0.00139 -0.00044 0.00056 0.00035 0.00040 0.00044 0.00023 0.00028 0.00020 0.00005 0.00032 0.00016 0.00033 0.00045 0.00021 0.00033 0.00148 0.00053 0.00119 0.00024 0.00185 0.00089 -0.00078 0.00058 -0.00063 0.00072 -0.00035 0.00005 -0.00047 -0.00007 2.39081 2.58641 2.58024 2.61556 1.92368 1.92804 2.88357 2.68127 2.67680 2.91366 2.08871 2.08742 2.66837 2.06877 2.67308 2.07168 2.07091 2.07168 2.03450 2.13653 2.06694 2.07871 2.11491 2.11698 2.05128 1.95362 1.91176 1.92173 1.85059 1.94426 1.87892 2.07848 2.09881 2.10579 2.08364 2.10952 2.08999 2.13415 2.13280 2.01614 2.16172 2.01778 2.10368 2.15673 2.02103 2.10542 -0.00292 3.13953 -0.00016 3.14068 -3.10972 0.01755 -0.01669 3.11057 -0.96887 1.07854 3.14155 2.17882 -2.05695 0.00606 -3.13503 0.02176 0.00068 -3.12572 3.13221 -0.00103 -0.00350 -3.13674 1.31805 -1.80923 -0.76573 2.39018 -2.80497 0.35094 0.00267 -3.13981 3.12901 -0.01348 0.00339 -3.13741 3.13673 -0.00408 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000030 0.006035 0.001162 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.539238e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 9 10 8 9 10 8 17 18 5 6 7 8 11 12 9 13 10 14 15 16 1.2651 1.3686 1.3654 1.3842 1.0179 1.0203 1.5261 1.4188 1.4165 1.5416 1.1053 1.1046 1.4121 1.0947 1.4145 1.0963 1.0959 1.0963 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 9 8 8 17 5 5 6 4 4 4 8 8 11 4 4 9 4 4 10 1 1 3 2 2 6 2 2 7 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 17 18 18 6 7 7 8 11 12 11 12 12 9 13 13 10 14 14 3 5 5 6 15 15 7 16 16 116.567 122.4329 118.401 119.1192 121.1637 121.3041 117.5314 111.9113 109.5169 110.0977 106.0614 111.4095 107.6657 119.0872 120.2694 120.6374 119.3842 120.8662 119.748 122.2571 122.2223 115.5145 123.8579 115.6144 120.5275 123.5716 115.7981 120.6302 -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 = 0.0001|-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 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 10 10 9 9 17 17 18 18 6 6 6 7 7 7 5 5 7 7 5 5 6 6 4 4 11 11 12 12 4 4 13 13 4 4 14 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 9 9 10 10 8 8 8 8 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 6 15 7 16 1 5 1 5 8 11 12 8 11 12 9 13 9 13 10 14 10 14 1 3 1 3 1 3 2 15 2 15 2 16 2 -0.2037 179.9192 -0.0057 179.9731 -178.364 0.7605 -0.8769 178.2476 -55.5442 61.7756 179.9743 124.8123 -117.8679 0.3308 -179.6356 1.2439 0.0209 -179.0996 179.4435 -0.0848 -0.2125 -179.7408 75.4335 -103.6913 -43.9417 136.9335 -160.8188 20.0564 0.1978 -179.9309 179.315 -0.8137 0.2147 -179.7631 179.7483 -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|-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 0 128.08769999999998 AuxInfo=1/0/N:6,7,9,10,5,4,8,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.2,10.1/rA:18O1N2NC3CC3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s4;s1s3s5;s2s6;s2s7;s5;s5;s6;s7;s9;s10;s3;s3;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.887912 0.000000 2.298482 6.425250 0.000000 2.824247 2.795569 3.740713 0.000000 2.426412 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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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13247 0.85923 0.97382 0.83563 1.30249 1.02112 1.07803 0.43668 0.36054 0.21014 1.15977 0.83033 0.89463 0.72713 1.14340 0.93382 0.85053 0.28740 -0.11964 0.28250 1.15912 0.83130 0.82627 0.71730 0.97028 1.18995 0.98874 0.17944 0.55252 0.19778 1.17437 0.81399 0.76508 0.31953 0.89584 0.93956 0.76697 -0.14599 -0.20753 0.13001 1.17416 0.81409 0.72356 0.71797 0.88725 0.94221 0.90213 0.12702 0.25873 0.17927 1.17433 0.81401 0.75469 0.51848 0.92056 0.94099 0.78844 0.05118 0.14335 0.22610 1.17432 0.81401 0.75443 0.51822 0.92084 0.94168 0.78810 0.05353 0.15079 0.21887 1.17454 0.81418 0.79454 0.20138 0.86603 0.73205 0.89283 0.06805 0.15780 0.06940 1.17439 0.81414 0.77001 0.47228 0.91897 0.92061 0.76529 0.17264 0.12878 0.21040 1.17439 0.81414 0.77002 0.47182 0.91818 0.91869 0.76802 0.17219 0.12696 0.21252 0.51240 0.23293 0.51279 0.23763 0.51854 0.24168 0.51865 0.24189 0.52222 0.23475 0.52224 0.23481 0.49672 0.18435 0.49038 0.17486 -4.7529 -0.3676 -4.2313 6.3741 -53.0928 -51.8605 -62.3138 0.9970 6.5326 -0.6108 2.6629 3.8952 -6.5581 0.9970 6.5326 -0.6108 -111.3918 0.7153 -3.6541 15.8663 -2.8439 -17.8853 -2.5918 -0.7775 1.5433 -0.8541 -1385.1340 -270.8901 -210.3423 9.5433 -8.2426 -1.7787 -1.3405 9.5787 0.2949 -300.1642 -294.9607 -86.1681 0.7752 1.4607 1.6526 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08769999999998 AuxInfo=1/0/N:6,7,9,10,5,4,8,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.2,10.1/rA:18O1N2NC3CC3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s4;s1s3s5;s2s6;s2s7;s5;s5;s6;s7;s9;s10;s3;s3;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.519833 0.000000 2.320723 5.909983 0.000000 3.185566 2.866188 3.425223 0.000000 2.461064 4.392277 2.476058 1.526112 0.000000 3.195784 2.453680 4.173409 1.418814 2.565743 0.000000 4.504323 2.449735 4.211800 1.416479 2.565499 2.424328 0.000000 1.265103 5.173877 1.384203 2.541937 1.541603 3.097644 3.679320 0.000000 4.507991 1.368646 5.360309 2.440256 3.851217 1.412057 2.760105 4.423697 0.000000 5.480317 1.365425 5.394315 2.444050 3.855324 2.766464 1.414492 4.836982 2.325766 0.000000 2.645153 4.870538 3.255562 2.162809 1.105288 2.877097 3.263857 2.130970 4.195789 4.462100 0.000000 3.338125 4.883172 2.580983 2.169701 1.104577 3.469542 2.647306 2.199954 4.609949 4.057275 1.784021 0.000000 2.595949 3.433097 4.154210 2.185702 2.783901 1.094723 3.426236 2.925094 2.183535 3.860547 2.854593 3.847336 0.000000 4.996395 3.424759 4.243810 2.191251 2.795505 3.431921 1.096281 3.970078 3.855391 2.177492 3.529111 2.416914 4.355266 0.000000 4.985549 2.090681 6.129430 3.440426 4.745089 2.183320 3.855547 5.141612 1.095873 3.301392 4.981650 5.594562 2.526619 4.950305 0.000000 6.500683 2.090242 6.180894 3.443878 4.748753 3.862364 2.186948 5.768960 3.303707 1.096279 5.378237 4.762276 4.956075 2.517018 4.173015 0.000000 3.241613 5.967617 1.017923 3.542024 2.648208 4.546349 4.007101 2.112705 5.640709 5.239230 3.536368 2.334378 4.742295 3.791737 6.519748 5.886190 0.000000 2.550573 6.611085 1.020277 4.286768 3.414067 4.838149 5.111177 2.073752 5.985081 6.204251 4.106881 3.595501 4.678291 5.194146 6.647031 6.996695 1.757248 0.000000 2.9983436 0.7991963 0.6938620 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= 115 115 115 115 115 MxSgAt= 18 MxSgA2= 18. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2926 NPrTT= 15112 LenC2= 2801 LenP2D= 10216. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 1.64D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 115 115 115 115 115 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -455.485195034576 -455.420890528785 0.064304505792 -455.615776837649 -0.194886308865 -455.614115958228 0.001660879421 -455.660964876306 -0.046848918078 -455.683886611210 -0.022921734905 -455.684175080484 -0.000288469274 -455.684234217126 -0.000059136642 -455.684246729770 -0.000012512644 -455.684247989256 -0.000001259486 -455.684221831502 0.000026157754 -455.684221950249 -0.000000118747 -455.684221928305 0.000000021945 -455.684221983267 -0.000000054962 -455.684221988178 -0.000000004911 -455.684221988327 -0.000000000149 -455.684221988333 -0.000000000006 -455.684221988329 0.000000000003 -455.684221988 18 4.541437555908e+02 -2.037504582244e+03 6.404824087451e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24056218. IVT= 60346 IEndB= 60346 NGot= 983040000 MDV= 959951364 LenX= 959951364 LenY= 959937467 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.86993694e+00 -1.44629680e-01 -1.66471834e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.008420067 0.004196291 0.046577993 0.011193025 0.000015347 0.003232791 -0.011665071 -0.000977556 -0.004870864 -0.020771563 0.000001707 -0.008008524 -0.001720019 -0.001047563 -0.013261620 -0.002676436 0.007096399 -0.000876328 -0.002722752 -0.007205218 -0.000209233 -0.009374504 -0.002655015 -0.029459936 0.016109442 0.011223527 0.005016416 0.016214681 -0.010704141 0.006131888 -0.001860535 0.005153845 -0.003671422 -0.001935105 -0.005246064 -0.003325691 -0.003687327 0.005586221 -0.001258324 -0.003735854 -0.005764589 -0.000786908 0.003940382 0.007117184 0.000883748 0.003914751 -0.007069523 0.001535277 0.001085972 -0.000394681 -0.003898835 -0.000729153 0.000673829 0.006249571 0.046577993 0.010099019 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -455.693508470526 -455.693764300994 -0.000255830467 -455.693761634789 0.000002666205 -455.693765653932 -0.000004019143 -455.693784335024 -0.000018681091 -455.693783974126 0.000000360898 -455.693784484273 -0.000000510147 -455.693784498340 -0.000000014067 -455.693784515398 -0.000000017057 -455.693784516566 -0.000000001168 -455.693784516602 -0.000000000036 -455.693784516606 -0.000000000004 -455.693784516605 0.000000000001 -455.693784517 13 4.535109914906e+02 -2.023074060764e+03 6.335836077328e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24055990. IVT= 60346 IEndB= 60346 NGot= 983040000 MDV= 959951364 LenX= 959951364 LenY= 959937467 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= 6786 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 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 -18.744234 -14.036902 -13.998643 -10.020032 -9.942871 -9.938842 -9.936221 -9.929616 -9.921614 -9.913877 -0.957624 -0.864161 -0.841098 -0.758636 -0.693826 -0.676715 -0.574809 -0.569797 -0.542030 -0.505517 -0.462840 -0.454708 -0.423092 -0.418690 -0.394765 -0.385235 -0.371107 -0.352021 -0.348805 -0.333446 -0.320189 -0.256337 -0.244437 -0.240253 -0.214331 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-0.01799 0.06855 -0.05369 -0.00202 -0.03916 0.03583 0.28253 -0.10444 -0.09986 -0.13844 0.11865 -0.69021 0.31505 -0.42328 0.31170 -0.08711 -0.14773 -0.41963 0.59629 0.34018 -0.42304 -0.33568 -0.11094 0.12497 -0.46665 -0.12417 -0.00283 -0.00100 -0.00519 -0.00246 0.00190 0.00329 0.00500 -0.00055 -0.00991 -0.00014 -0.00274 0.00008 0.00059 0.00002 0.00056 -0.00025 0.00003 0.00034 0.00156 0.00001 0.00020 0.01334 -0.00292 0.00304 -0.01252 0.00384 -0.01944 0.00708 -0.04522 -0.03544 0.09005 -0.03868 0.01293 -0.01792 0.05003 -0.05436 -0.00525 -0.07424 0.03932 -0.05159 0.00772 0.00672 -0.03921 0.00948 0.00037 -0.02093 -0.00976 -0.05254 0.00948 0.04574 -0.67943 0.50795 1.30598 0.82706 0.19615 -0.85050 0.50240 0.04971 -0.21593 -0.07951 -0.38292 -0.25380 -0.00228 0.41011 0.33355 -0.57523 -0.02285 -0.18974 0.12330 0.17362 -0.21422 0.19306 -0.08239 -0.05425 -0.23644 -0.17890 0.28428 -0.14238 0.21362 -0.14984 0.14860 -0.19484 0.01324 0.56644 -0.12791 0.06600 0.16310 -0.05803 0.08320 0.02340 -0.25107 0.64010 -0.46504 0.08340 -0.57032 -0.52339 -1.69575 0.72675 0.14526 0.69533 0.45454 1.51377 -0.51554 0.20288 -0.16524 0.12064 -0.14285 0.40661 -0.10371 0.02684 -0.12704 -0.11142 -0.00682 -0.44929 0.66200 0.23442 -0.28282 -0.02665 -0.01975 0.01447 -0.00699 -0.06364 0.01013 0.01415 -0.03056 -0.00172 -0.02397 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13252 0.85920 0.97360 0.85494 1.19575 1.03962 1.14210 0.43160 0.22953 0.40040 1.15982 0.83031 0.89536 0.74412 1.10468 0.92059 0.88261 0.29262 -0.08894 0.26873 1.15915 0.83129 0.82951 0.71417 1.05888 0.98077 1.09642 0.34154 0.18377 0.40484 1.17445 0.81405 0.76287 0.36145 0.86335 0.91855 0.78178 -0.08857 -0.18786 0.11898 1.17421 0.81416 0.72373 0.71161 0.86682 0.93821 0.89631 0.10076 0.23657 0.17187 1.17438 0.81404 0.75369 0.55646 0.89420 0.93637 0.78918 0.05298 0.17145 0.16315 1.17439 0.81406 0.75206 0.55072 0.89348 0.91826 0.80609 0.07729 0.14750 0.23328 1.17461 0.81414 0.79359 0.24733 0.81602 0.84833 0.79063 0.12391 0.01766 0.13598 1.17444 0.81417 0.76934 0.49512 0.88633 0.89707 0.79317 0.16484 0.11672 0.21583 1.17444 0.81418 0.76938 0.48856 0.89141 0.90881 0.77738 0.17345 0.12109 0.20180 0.50452 0.23576 0.51304 0.27955 0.50846 0.21836 0.51464 0.25726 0.51611 0.24290 0.51635 0.24471 0.49301 0.18831 0.48718 0.17424 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N N C C C C C C C H H H H H H H H -0.259263 -0.009901 -0.600348 0.480949 -0.634264 -0.305901 -0.367127 0.237797 -0.327049 -0.320505 0.259726 0.207412 0.273177 0.228102 0.240993 0.238939 0.318689 0.338573 0.00000 -1.29469418e+00 -1.42617974e+00 -5.18050808e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2908 -3.6250 -1.3168 5.0699 -60.7957 -57.3045 -58.2466 11.0883 -3.1379 1.7272 -2.0134 1.4778 0.5356 11.0883 -3.1379 1.7272 -49.7999 -42.9507 22.9039 27.8666 -35.0082 14.6842 -4.4386 -4.9431 7.6121 3.9752 -1489.2767 -430.6743 -196.6781 179.1397 -169.4400 143.2330 -8.2385 -71.0845 -21.7591 -321.0511 -282.2731 -103.5180 2.0507 -13.5664 36.8880 0 -455.6937845 3.011E-9 6.26E-5 -1.4969269,1.0987032,0.3982238,8.2438692,-2.3329256,1.2841594 C01 [X(C7H8N2O1)] -1.2946942 -1.4261797 -0.5180508 @ 0.000025842 0.000131413 -0.000024763 -0.000011941 -0.000030419 0.000023618 -0.000028587 0.000151360 -0.000122307 -0.000101619 0.000037644 -0.000044984 0.000192854 0.000002778 -0.000005735 0.000078800 0.000003932 0.000069493 -0.000035227 -0.000016376 -0.000007527 -0.000104096 -0.000191134 0.000129771 0.000013007 0.000026613 -0.000092815 0.000022669 0.000015225 0.000031486 -0.000024101 -0.000015331 -0.000003451 -0.000036965 -0.000017555 -0.000017942 -0.000043513 -0.000000283 -0.000019058 0.000007247 0.000000876 -0.000002223 -0.000005304 -0.000005449 0.000032732 0.000008701 0.000001129 0.000007828 0.000035466 -0.000044482 0.000038016 0.000006767 -0.000049940 0.000007859 128.08769999999998 AuxInfo=1/0/N:6,7,9,10,5,4,8,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.2,10.1/rA:18O1N2NC3CC3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s4;s1s3s5;s2s6;s2s7;s5;s5;s6;s7;s9;s10;s3;s3;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000227128 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C7H8N2O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 128.08769999999998 0 1 AuxInfo=1/0/N:6,7,9,10,5,4,8,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.2,10.1/rA:18O1N2NC3CC3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s4;s1s3s5;s2s6;s2s7;s5;s5;s6;s7;s9;s10;s3;s3;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28818.inp" -scrdir="/scratch/" chk=000227128-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 000227128 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 0 2 2 0 0 0 0 0 0 0 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 (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| 0.000223 0.000069 0.026574 0.009530 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.395276e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 480.2856778462 116 272 116 36 36 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08769999999998 AuxInfo=1/0/N:6,7,9,10,5,4,8,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.2,10.1/rA:18O1N2NC3CC3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s4;s1s3s5;s2s6;s2s7;s5;s5;s6;s7;s9;s10;s3;s3;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.519834 0.000000 2.320723 5.909984 0.000000 3.185566 2.866188 3.425222 0.000000 2.461064 4.392277 2.476058 1.526112 0.000000 3.195785 2.453680 4.173408 1.418814 2.565743 0.000000 4.504323 2.449735 4.211799 1.416478 2.565499 2.424328 0.000000 1.265103 5.173877 1.384202 2.541937 1.541604 3.097644 3.679320 0.000000 4.507991 1.368646 5.360309 2.440256 3.851217 1.412057 2.760105 4.423697 0.000000 5.480316 1.365426 5.394315 2.444050 3.855324 2.766464 1.414491 4.836982 2.325765 0.000000 2.645153 4.870538 3.255562 2.162809 1.105288 2.877097 3.263856 2.130971 4.195789 4.462099 0.000000 3.338125 4.883172 2.580983 2.169700 1.104578 3.469542 2.647305 2.199954 4.609948 4.057274 1.784022 0.000000 2.595948 3.433098 4.154210 2.185703 2.783901 1.094724 3.426237 2.925094 2.183535 3.860548 2.854593 3.847336 0.000000 4.996395 3.424760 4.243810 2.191251 2.795504 3.431921 1.096280 3.970078 3.855391 2.177491 3.529111 2.416914 4.355267 0.000000 4.985548 2.090681 6.129430 3.440426 4.745089 2.183320 3.855546 5.141612 1.095873 3.301392 4.981650 5.594562 2.526619 4.950304 0.000000 6.500683 2.090242 6.180893 3.443878 4.748753 3.862364 2.186948 5.768960 3.303707 1.096280 5.378237 4.762276 4.956076 2.517017 4.173016 0.000000 3.241613 5.967617 1.017923 3.542024 2.648208 4.546348 4.007100 2.112705 5.640708 5.239229 3.536368 2.334378 4.742295 3.791737 6.519748 5.886190 0.000000 2.550573 6.611086 1.020277 4.286768 3.414068 4.838149 5.111176 2.073751 5.985080 6.204251 4.106882 3.595501 4.678291 5.194146 6.647031 6.996694 1.757247 0.000000 C7H8N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08769999999998 AuxInfo=1/0/N:6,7,9,10,5,4,8,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.2,10.1/rA:18O1N2NC3CC3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s4;s1s3s5;s2s6;s2s7;s5;s5;s6;s7;s9;s10;s3;s3;/rC:;;;;;;;;;;;;;;;;;; 2.9983434 0.7991963 0.6938620 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= 2926 NPrTT= 15112 LenC2= 2801 LenP2D= 10216. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 1.64D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 115 115 115 115 115 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -455.508760620919 -455.416173369697 0.092587251222 -455.624864675863 -0.208691306166 -455.641090340284 -0.016225664422 -455.682489511871 -0.041399171586 -455.693289686609 -0.010800174739 -455.693808368896 -0.000518682287 -455.693838094065 -0.000029725169 -455.693843282250 -0.000005188185 -455.693844109814 -0.000000827565 -455.693782869730 0.000061240085 -455.693782932388 -0.000000062659 -455.693782923080 0.000000009308 -455.693782968663 -0.000000045583 -455.693782972289 -0.000000003626 -455.693782972559 -0.000000000270 -455.693782972582 -0.000000000022 -455.693782972583 -0.000000000001 -455.693782973 18 4.535110261292e+02 -2.023074119214e+03 6.335836322660e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24056182. IVT= 60538 IEndB= 60538 NGot= 939524096 MDV= 916435268 LenX= 916435268 LenY= 916421371 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523796 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24050341. 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.05D-15 1.75D-09 XBig12= 1.97D+02 7.10D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.05D-15 1.75D-09 XBig12= 6.52D+01 1.63D+00. 54 vectors produced by pass 2 Test12= 5.05D-15 1.75D-09 XBig12= 5.27D-01 9.98D-02. 54 vectors produced by pass 3 Test12= 5.05D-15 1.75D-09 XBig12= 5.60D-04 4.16D-03. 38 vectors produced by pass 4 Test12= 5.05D-15 1.75D-09 XBig12= 8.82D-08 4.06D-05. 3 vectors produced by pass 5 Test12= 5.05D-15 1.75D-09 XBig12= 6.64D-12 3.74D-07. 2 vectors produced by pass 6 Test12= 5.05D-15 1.75D-09 XBig12= 6.41D-16 2.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 259 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 85.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 106.553 -0.134 97.387 5.683 0.842 53.396 184.411 2.669 215.804 22.330 4.856 86.281 (Enter /mnt/data/applications/G09/g09/l716.exe) PT444.600S Mon Jan 8 07:01:12 2018 -18.74423 -14.03690 -13.99864 -10.02003 -9.94287 -9.93884 -9.93622 -9.92961 -9.92161 -9.91388 -0.95762 -0.86416 -0.84110 -0.75864 -0.69383 -0.67671 -0.57481 -0.56980 -0.54203 -0.50552 -0.46284 -0.45471 -0.42309 -0.41869 -0.39477 -0.38524 -0.37111 -0.35202 -0.34880 -0.33345 -0.32019 -0.25633 -0.24444 -0.24026 -0.21433 -0.20105 -0.06524 -0.05263 -0.03260 0.03949 0.07376 0.08588 0.09740 0.11054 0.12935 0.13773 0.14812 0.15186 0.15767 0.16013 0.18532 0.19804 0.21475 0.25123 0.26862 0.27169 0.27921 0.29166 0.30454 0.31503 0.32835 0.33062 0.34715 0.35403 0.35830 0.36595 0.39648 0.40785 0.41981 0.42065 0.43282 0.44238 0.46586 0.48861 0.50368 0.52132 0.52625 0.55823 0.59160 0.61834 0.62911 0.63571 0.66868 0.68921 0.70653 0.78408 0.79404 0.83092 0.85011 0.86375 0.88499 0.91083 0.94095 0.95490 0.97173 1.01271 1.06103 1.09350 1.14586 1.16473 1.19146 1.29702 1.33281 1.37764 1.48598 1.65136 22.29029 22.45138 22.50757 22.55131 22.62676 22.66113 22.71367 31.42303 31.50794 41.53546 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N N C C C C C C C H H H H H H H H -0.259299 -0.009927 -0.600356 0.481116 -0.634438 -0.306007 -0.367219 0.237927 -0.326975 -0.320435 0.259747 0.207411 0.273193 0.228106 0.240974 0.238924 0.318690 0.338567 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O N N C C C C C C C -0.259299 -0.009927 0.056901 0.481116 -0.167279 -0.032814 -0.139113 0.237927 -0.086001 -0.081511 0.00000 1.06769555e+00 -1.68483135e+00 3.44438895e-03 1.06552588e+02 -1.33679672e-01 9.73867795e+01 5.68275131e+00 8.42275067e-01 5.33961592e+01 -5.2912 -3.5518 -0.0008 -0.0005 0.0005 13.2193 29.8701 41.2039 107.6431 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.7794 41.1691 107.6400 223.3103 294.9481 369.5324 398.4531 462.1842 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