Gaussian 09 GINC-KIMIK2026 CBGUSER 000292043 EM64L-G09RevD.01 10-Apr-2018 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 202.14789999999994 0 1 AuxInfo=1/0/N:13,12,9,10,6,7,15,16,11,8,14,5,3,4,2,1/E:(3,4)(5,6)(7,8)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.3,10.3,11.3,12.3,13.1,14.1,16.1/rA:25O1NN1N1C3C3C3C3C3C3C3C3CC3C2C2HHHHHHHHH/rB:;;;s2;s5;s5;s1s2;s6;s7;s2;s9s10;s8;s11;s3s14;s4s14;s6;s7;s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26788.inp" -scrdir="/scratch/" chk=000292043.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 000292043 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 2 3 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 13 13 13 14 14 8 5 8 11 15 16 6 7 9 17 10 18 13 12 19 12 20 14 21 22 23 24 25 15 16 1.2051 1.4651 1.4573 1.3926 1.1565 1.157 1.4019 1.4019 1.3976 1.0882 1.3976 1.0882 1.494 1.3992 1.0902 1.3992 1.0902 1.3684 1.1077 1.0899 1.1073 1.1 1.1 1.431 1.425 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 5 5 8 2 2 6 5 5 9 5 5 10 1 1 2 6 6 12 7 7 12 2 2 14 9 9 10 8 8 8 23 23 24 11 11 15 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 8 11 11 6 7 7 9 17 17 10 18 18 2 13 13 12 19 19 12 20 20 14 21 21 10 22 22 23 24 25 24 25 25 15 16 16 116.3184 120.5069 123.1747 119.0943 119.0991 121.7997 118.6252 120.8617 120.5131 118.6254 120.8634 120.5111 117.7788 124.7907 117.4305 120.333 119.6844 119.9821 120.3327 119.6818 119.9849 127.8024 115.045 117.1527 120.2777 119.8597 119.862 109.5234 113.1037 113.113 106.1038 106.1032 108.4312 118.2756 127.2212 114.5032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 A39 A40 3 4 3 4 15 16 15 16 14 14 14 14 25 5 25 5 -1 -1 -2 -2 179.7356 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 182.1382 179.9318 179.9983 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 8 8 11 11 5 5 11 11 5 5 8 8 2 2 7 7 2 2 6 6 5 5 17 17 5 5 18 18 1 1 1 2 2 2 6 6 19 19 7 7 20 20 2 2 21 21 2 2 2 2 2 2 2 2 2 2 2 2 5 5 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 11 11 11 11 5 5 5 5 8 8 8 8 11 11 11 11 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 13 13 12 12 12 12 12 12 12 12 14 14 14 14 6 7 6 7 1 13 1 13 14 21 14 21 9 17 9 17 10 18 10 18 12 19 12 19 12 20 12 20 23 24 25 23 24 25 10 22 10 22 9 22 9 22 15 16 15 16 89.5267 -89.5305 -90.4771 90.4657 0.0232 -179.9725 -179.9728 0.0315 -0.0014 179.9978 179.9945 -0.0063 -179.9071 0.2057 -0.8764 179.2364 179.9077 -0.2028 0.877 -179.2335 0.2938 -179.4367 -179.8186 0.4509 -0.2949 179.4354 179.8152 -0.4545 0.021 -118.0931 118.1401 -179.9837 61.9023 -61.8645 0.2655 -179.4472 179.9951 0.2824 -0.2649 179.4478 -179.9945 -0.2817 179.9967 -0.0026 -0.0025 179.9982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 150 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 25 25 25 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= 6555 NPrTT= 34293 LenC2= 6053 LenP2D= 20821. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 9.36D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00828 0.00844 0.00880 0.00933 0.01204 0.01704 0.01731 0.01759 0.01786 0.02075 0.02089 0.02098 0.02103 0.02104 0.02111 0.02111 0.02120 0.02152 0.02506 0.02509 0.07071 0.07641 0.07664 0.07859 0.14082 0.15974 0.16000 0.16000 0.16000 0.16000 0.16002 0.16024 0.16075 0.19098 0.21999 0.22004 0.23501 0.23535 0.24992 0.24998 0.25203 0.25326 0.25558 0.30520 0.32905 0.32990 0.33412 0.33683 0.33730 0.34795 0.34812 0.34853 0.35016 0.35019 0.36368 0.40697 0.41560 0.41748 0.41900 0.43079 0.45421 0.45687 0.45816 0.47237 0.48542 0.57559 0.90688 1.15500 1.30003 RFO step: Lambda=-1.31670649D-06. 1 2 3 0.00148896 0.00000382 0.00000000 0.00000318 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 2.36706 2.76838 2.73862 2.61418 2.26212 2.26202 2.66521 2.66509 2.66642 2.06913 2.66640 2.06906 2.87681 2.67153 2.06878 2.67159 2.06879 2.62887 2.06491 2.06947 2.07709 2.08823 2.08823 2.72191 2.71423 2.03739 2.11951 2.12629 2.08185 2.08163 2.11961 2.07835 2.09557 2.10926 2.07830 2.09564 2.10924 2.08018 2.14584 2.05716 2.09622 2.08973 2.09722 2.09629 2.08973 2.09714 2.25746 2.00652 2.01921 2.09743 2.09285 2.09291 1.87049 1.95676 1.95680 1.89360 1.89378 1.89054 2.04408 2.21734 2.02177 3.13913 3.22486 3.14335 3.14179 1.56785 -1.55953 -1.57334 1.58247 -0.00042 3.14043 3.14076 -0.00157 -0.00145 3.13983 3.14057 -0.00134 3.13728 -0.00119 -0.01885 3.12586 -3.13759 0.00105 0.01854 -3.12601 0.00600 -3.13044 -3.13873 0.00801 -0.00538 3.13076 3.13919 -0.00785 0.00210 -2.07386 2.07831 -3.13872 1.06850 -1.06251 0.00676 -3.13398 -3.14001 0.00244 -0.00707 3.13366 3.13999 -0.00246 3.14079 -0.00112 -0.00049 3.14079 -0.00002 0.00012 0.00020 0.00001 0.00026 0.00023 0.00008 0.00008 0.00019 0.00003 0.00019 0.00003 0.00010 0.00014 0.00004 0.00015 0.00004 -0.00024 -0.00005 0.00003 0.00005 0.00006 0.00005 0.00021 0.00017 0.00005 -0.00022 0.00017 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 -0.00002 0.00014 -0.00002 0.00001 0.00001 0.00007 0.00010 0.00011 -0.00012 -0.00011 -0.00006 0.00003 -0.00002 -0.00001 0.00013 0.00015 -0.00016 -0.00003 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00005 -0.00002 -0.00001 0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00040 -0.00008 0.00115 -0.00037 0.00034 0.00035 0.00003 0.00003 0.00001 0.00005 0.00001 0.00005 -0.00028 0.00005 0.00002 0.00005 0.00003 -0.00013 0.00005 0.00001 0.00013 0.00003 0.00004 0.00013 0.00014 -0.00022 0.00013 0.00009 0.00003 0.00003 -0.00007 0.00006 0.00001 -0.00007 0.00005 0.00001 -0.00007 -0.00037 0.00100 -0.00063 -0.00003 -0.00002 0.00005 -0.00003 -0.00002 0.00005 -0.00024 0.00013 0.00011 0.00001 0.00000 0.00000 0.00035 -0.00004 -0.00007 -0.00016 -0.00018 0.00008 0.00020 0.00015 -0.00034 0.00093 0.00027 -0.00068 -0.00006 -0.00033 -0.00024 -0.00037 -0.00028 0.00001 0.00012 0.00005 0.00015 0.00014 0.00023 0.00011 0.00019 -0.00016 0.00017 -0.00025 0.00008 0.00017 -0.00016 0.00026 -0.00007 0.00009 0.00018 -0.00025 -0.00015 -0.00010 -0.00018 0.00024 0.00015 -0.00014 -0.00015 -0.00018 -0.00025 -0.00026 -0.00028 0.00007 -0.00011 -0.00003 -0.00021 -0.00007 0.00011 0.00002 0.00020 0.00017 0.00006 0.00009 -0.00002 0.00021 0.00031 -0.00038 0.00037 -0.00016 -0.00018 0.00011 0.00011 0.00032 0.00002 0.00032 0.00002 0.00040 0.00021 0.00008 0.00021 0.00008 -0.00025 -0.00016 0.00005 0.00004 0.00010 0.00008 0.00030 0.00022 0.00026 -0.00070 0.00044 -0.00005 -0.00001 0.00006 -0.00003 0.00005 -0.00002 -0.00003 0.00005 -0.00002 0.00036 -0.00057 0.00020 0.00004 0.00003 -0.00007 0.00004 0.00004 -0.00007 -0.00008 -0.00042 0.00050 -0.00007 0.00003 0.00004 0.00001 0.00063 0.00069 -0.00067 -0.00062 -0.00013 0.00002 -0.00006 0.00004 -0.00013 0.00199 -0.00575 -0.00126 0.00073 0.00021 0.00090 0.00037 -0.00083 0.00039 -0.00099 0.00022 -0.00065 -0.00049 -0.00048 -0.00031 -0.00009 -0.00017 0.00045 0.00037 0.00008 0.00019 -0.00046 -0.00035 -0.00011 -0.00019 -0.00003 -0.00011 0.00013 0.00020 0.00002 0.00009 0.00096 0.00140 0.00060 -0.00030 0.00014 -0.00066 -0.00021 -0.00002 -0.00013 0.00005 0.00020 0.00001 0.00013 -0.00006 0.00043 -0.00007 0.00027 -0.00023 -0.00019 0.00023 0.00077 0.00000 0.00018 0.00017 0.00014 0.00014 0.00033 0.00006 0.00033 0.00006 0.00012 0.00026 0.00010 0.00027 0.00010 -0.00038 -0.00011 0.00006 0.00017 0.00013 0.00012 0.00043 0.00036 0.00004 -0.00058 0.00053 -0.00002 0.00003 0.00000 0.00003 0.00006 -0.00009 0.00002 0.00007 -0.00009 -0.00001 0.00044 -0.00043 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00032 -0.00029 0.00061 -0.00007 0.00003 0.00003 0.00036 0.00059 0.00062 -0.00083 -0.00080 -0.00005 0.00022 0.00008 -0.00030 0.00081 0.00226 -0.00643 -0.00133 0.00041 -0.00004 0.00054 0.00009 -0.00081 0.00050 -0.00094 0.00037 -0.00051 -0.00026 -0.00037 -0.00012 -0.00025 0.00000 0.00020 0.00045 0.00024 0.00003 -0.00021 -0.00042 -0.00002 0.00000 -0.00028 -0.00026 0.00004 0.00002 0.00026 0.00024 0.00082 0.00125 0.00042 -0.00055 -0.00011 -0.00094 -0.00014 -0.00013 -0.00016 -0.00015 0.00013 0.00012 0.00015 0.00014 0.00060 -0.00001 0.00035 -0.00025 2.36687 2.76861 2.73939 2.61418 2.26230 2.26219 2.66535 2.66523 2.66674 2.06919 2.66673 2.06913 2.87693 2.67180 2.06888 2.67186 2.06889 2.62850 2.06480 2.06953 2.07726 2.08836 2.08834 2.72235 2.71459 2.03743 2.11893 2.12682 2.08183 2.08166 2.11961 2.07838 2.09563 2.10917 2.07832 2.09571 2.10915 2.08017 2.14628 2.05673 2.09623 2.08975 2.09720 2.09631 2.08975 2.09712 2.25715 2.00622 2.01982 2.09736 2.09288 2.09295 1.87086 1.95735 1.95742 1.89278 1.89298 1.89050 2.04429 2.21742 2.02147 3.13993 3.22712 3.13692 3.14046 1.56826 -1.55956 -1.57280 1.58257 -0.00123 3.14093 3.13982 -0.00120 -0.00195 3.13957 3.14020 -0.00146 3.13703 -0.00119 -0.01865 3.12632 -3.13735 0.00108 0.01833 -3.12643 0.00598 -3.13044 -3.13901 0.00775 -0.00534 3.13079 3.13945 -0.00761 0.00292 -2.07261 2.07874 -3.13927 1.06839 -1.06345 0.00662 -3.13411 -3.14017 0.00229 -0.00694 3.13379 3.14014 -0.00232 3.14139 -0.00113 -0.00014 3.14053 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000258 0.000080 0.007378 0.001490 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.688298e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 2 3 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 13 13 13 14 14 8 5 8 11 15 16 6 7 9 17 10 18 13 12 19 12 20 14 21 22 23 24 25 15 16 1.2526 1.465 1.4492 1.3834 1.1971 1.197 1.4104 1.4103 1.411 1.0949 1.411 1.0949 1.5223 1.4137 1.0947 1.4137 1.0948 1.3911 1.0927 1.0951 1.0991 1.105 1.105 1.4404 1.4363 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0002|-DE/DX = 0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 5 5 8 2 2 6 5 5 9 5 5 10 1 1 2 6 6 12 7 7 12 2 2 14 9 9 10 8 8 8 23 23 24 11 11 15 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 8 11 11 6 7 7 9 17 17 10 18 18 2 13 13 12 19 19 12 20 20 14 21 21 10 22 22 23 24 25 24 25 25 15 16 16 116.7336 121.4389 121.8275 119.2813 119.2689 121.4447 119.0805 120.0674 120.8518 119.0777 120.0713 120.8508 119.1856 122.9478 117.8665 120.1047 119.7328 120.1617 120.1088 119.7329 120.1575 129.343 114.9649 115.6921 120.1738 119.9112 119.9149 107.1714 112.1139 112.1166 108.4956 108.5055 108.3202 117.117 127.0441 115.8389 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A37 A38 A39 3 4 3 15 16 15 14 14 14 25 5 25 -1 -1 -2 179.8587 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002 184.771 180.1009 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 8 8 11 11 5 5 11 11 5 5 8 8 2 2 7 7 2 2 6 6 5 5 17 17 5 5 18 18 1 1 1 2 2 2 6 6 19 19 7 7 20 20 2 2 21 2 2 2 2 2 2 2 2 2 2 2 2 5 5 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 11 11 11 5 5 5 5 8 8 8 8 11 11 11 11 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 13 13 12 12 12 12 12 12 12 12 14 14 14 6 7 6 7 1 13 1 13 14 21 14 21 9 17 9 17 10 18 10 18 12 19 12 19 12 20 12 20 23 24 25 23 24 25 10 22 10 22 9 22 9 22 15 16 15 89.8312 -89.3542 -90.1455 90.669 -0.0241 179.9332 179.9526 -0.0901 -0.0829 179.8991 179.9415 -0.0765 179.753 -0.0683 -1.0798 179.0988 -179.7707 0.06 1.062 -179.1072 0.3439 -179.361 -179.8362 0.4589 -0.3082 179.3795 179.8623 -0.4499 0.1205 -118.8237 119.0784 -179.8351 61.2207 -60.8772 0.3873 -179.5638 -179.9092 0.1398 -0.4054 179.5457 179.9082 -0.1407 179.9538 -0.0641 -0.0281 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.14789999999994 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155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13246 0.85918 0.97759 0.83749 1.11559 1.24955 1.03978 0.20719 0.38589 0.35099 1.15923 0.83091 0.82046 0.78523 0.96456 1.00126 1.10769 0.08430 0.16745 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0.31921 0.94473 0.81842 0.81287 0.15261 0.23869 0.21227 1.17449 0.81355 0.78083 0.28498 0.86388 0.88859 0.82953 0.18750 0.19011 0.19492 0.51632 0.22896 0.51632 0.22897 0.51716 0.24739 0.51716 0.24738 0.50753 0.22114 0.51737 0.24568 0.50076 0.21756 0.50509 0.24038 0.50511 0.24042 -1.6208 3.8563 -1.8391 4.5695 -104.7271 -97.7954 -86.8793 20.3382 -9.8252 6.7060 -8.2598 -1.3281 9.5880 20.3382 -9.8252 6.7060 -97.5748 72.1728 5.4139 20.2961 20.1868 -2.5111 2.6533 17.0833 -16.9556 -12.8510 -2944.3831 -1607.6846 -583.4880 263.6550 -150.5918 66.7051 312.8717 -42.4071 292.0266 -694.8757 -498.5535 -365.2386 123.4761 -30.8927 21.5879 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.14789999999994 AuxInfo=1/0/N:13,12,9,10,6,7,15,16,11,8,14,5,3,4,2,1/E:(3,4)(5,6)(7,8)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.3,10.3,11.3,12.3,13.1,14.1,16.1/rA:25O1NN1N1C3C3C3C3C3C3C3C3CC3C2C2HHHHHHHHH/rB:;;;s2;s5;s5;s1s2;s6;s7;s2;s9s10;s8;s11;s3s14;s4s14;s6;s7;s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.332302 0.000000 7.062717 4.869685 0.000000 6.118800 4.049077 4.411601 0.000000 2.727507 1.464962 5.654463 3.474111 0.000000 3.370837 2.481198 6.236373 3.615524 1.410371 0.000000 3.363927 2.480984 6.243597 3.620997 1.410304 2.460363 0.000000 1.252595 1.449216 5.872293 5.491790 2.481213 3.325157 3.320950 0.000000 4.393843 3.770392 7.265862 3.855129 2.431988 1.411008 2.832147 4.579267 0.000000 4.388326 3.770210 7.272248 3.860543 2.431889 2.832047 1.411000 4.576080 2.450793 0.000000 3.595795 1.383363 3.497137 3.672278 2.484730 3.344690 3.348431 2.475567 4.611949 4.614715 0.000000 4.823439 4.270583 7.729411 3.968017 2.805622 2.447572 2.447642 5.090636 1.413714 1.413745 5.129020 0.000000 2.441460 2.545618 5.725159 6.439553 3.872446 4.690369 4.686402 1.522342 6.017313 6.014120 2.895337 6.579874 0.000000 4.835843 2.507792 2.637433 2.631053 3.034396 3.687943 3.694333 3.808050 4.730519 4.735651 1.391140 5.173261 4.269519 0.000000 6.011660 3.753013 1.197062 3.469877 4.462893 5.068104 5.075720 4.868047 6.103925 6.110420 2.415909 6.560953 4.945791 1.440374 0.000000 5.369761 3.134349 3.511056 1.197007 2.955749 3.354739 3.360936 4.577922 4.020921 4.026315 2.530947 4.314645 5.373426 1.436309 2.437422 0.000000 3.536954 2.695760 6.140626 4.084951 2.176106 1.094935 3.447736 3.380758 2.185040 3.926897 3.391238 3.445235 4.547076 3.799721 5.041520 3.691489 0.000000 3.525474 2.695495 6.153547 4.093383 2.176060 3.447743 1.094901 3.373587 3.926965 2.184993 3.397789 3.445255 4.539987 3.810641 5.055005 3.701347 4.344101 0.000000 5.167767 4.651304 7.900682 4.452639 3.425334 2.172931 3.926895 5.396389 1.094750 3.443179 5.427491 2.179975 6.784219 5.481461 6.781812 4.726695 2.515494 5.021711 0.000000 5.159485 4.651098 7.911163 4.460979 3.425247 3.926801 2.172930 5.391646 3.443150 1.094755 5.431722 2.179961 6.779256 5.489377 6.792244 4.734878 5.021649 2.515456 4.348347 0.000000 3.864413 2.093723 3.354641 4.646313 3.438747 4.281458 4.284984 2.619897 5.610637 5.613360 1.092703 6.168553 2.409549 2.108864 2.538876 3.463414 4.174702 4.181148 6.391532 6.395839 0.000000 5.810469 5.365662 8.646716 4.624160 3.900707 3.438645 3.438722 6.158265 2.177591 2.177659 6.197801 1.095119 7.657580 6.151078 7.501574 5.165718 4.350427 4.350454 2.509856 2.509880 7.248284 0.000000 2.528102 3.436096 6.792129 7.436767 4.605666 5.351078 5.344279 2.124538 6.611409 6.605764 3.970509 7.156943 1.099147 5.353893 6.040993 6.408469 5.193105 5.180884 7.340432 7.331468 3.502597 8.200898 0.000000 3.170617 2.875504 5.340094 6.469917 4.246653 4.839825 5.273355 2.192078 6.232165 6.573142 2.899990 6.980257 1.105042 4.168215 4.662988 5.363265 4.465273 5.261282 6.885829 7.427150 2.241215 8.061717 1.788816 0.000000 3.171967 2.873152 5.336012 6.464270 4.244470 5.273612 4.835235 2.192111 6.573009 6.228098 2.896578 6.978176 1.105041 4.163820 4.659166 5.358005 5.263355 4.458669 7.428101 6.880685 2.239228 8.059646 1.788927 1.791618 0.000000 0.6481844 0.4812384 0.3074414 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= 174 174 174 174 175 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6555 NPrTT= 34293 LenC2= 6050 LenP2D= 20733. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 9.96D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 174 174 174 174 175 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -700.863478727770 -700.569451200640 0.294027527130 -700.993742743013 -0.424291542373 -701.164813282235 -0.171070539222 -701.163227981804 0.001585300431 -701.163493909807 -0.000265928003 -701.168694717709 -0.005200807902 -701.168982737557 -0.000288019848 -701.168987497395 -0.000004759838 -701.168930569100 0.000056928295 -701.168929293381 0.000001275720 -701.168930867495 -0.000001574115 -701.168930848425 0.000000019071 -701.168930900455 -0.000000052030 -701.168930904757 -0.000000004302 -701.168930905017 -0.000000000260 -701.168930905026 -0.000000000009 -701.168930905039 -0.000000000014 -701.168930905 18 6.984224747219e+02 -3.592913236657e+03 1.212939850529e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 939524096 MDV= 812501963 LenX= 812501963 LenY= 812469838 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.37679474e-01 1.51718643e+00 -7.23568555e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.066701236 0.025070986 -0.013147956 0.009896034 -0.004454662 0.002328642 0.087200512 -0.019911794 0.011209093 -0.050972092 -0.066103402 0.029778004 0.008464537 0.007140088 -0.003142945 0.002755020 0.001914812 -0.002822029 0.002717117 0.003494136 0.000428104 0.050334625 -0.028881705 0.014565574 -0.003997790 -0.006638267 -0.007572703 -0.004350892 0.001540489 0.009789157 -0.006314805 0.024820521 -0.011717422 -0.007881843 -0.005555084 0.002401591 0.011496118 0.016947466 -0.007698682 0.007663284 -0.011923145 0.005705721 -0.077862648 0.020141244 -0.011103107 0.043306988 0.058772348 -0.026518905 0.002817843 0.000479204 -0.003530977 0.002694671 0.003047886 0.001988356 -0.001234590 -0.002142926 -0.002225065 -0.001353786 0.000313251 0.003023407 -0.007135391 -0.005805965 0.002554609 -0.003013889 -0.001839154 0.000790513 -0.002976472 -0.004659127 0.002113589 0.002250607 -0.003832231 -0.000614646 0.002198080 -0.001934970 0.003418075 0.087200512 0.023039582 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -701.180976566558 -701.181853096381 -0.000876529823 -701.181859904994 -0.000006808612 -701.181845246630 0.000014658364 -701.181872765547 -0.000027518917 -701.181843861062 0.000028904486 -701.181843712237 0.000000148824 -701.181843972513 -0.000000260276 -701.181844024432 -0.000000051919 -701.181844046035 -0.000000021603 -701.181844047441 -0.000000001406 -701.181844047538 -0.000000000097 -701.181844047576 -0.000000000038 -701.181844047564 0.000000000012 -701.181844048 14 6.976378542697e+02 -3.567530819294e+03 1.200654365846e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 939524096 MDV= 812501963 LenX= 812501963 LenY= 812469838 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.785034 -14.100622 -14.031526 -14.028988 -10.050243 -10.010433 -9.996165 -9.974208 -9.968456 -9.966696 -9.939345 -9.933122 -9.933094 -9.928358 -9.928275 -9.927745 -1.002167 -0.923956 -0.856707 -0.846197 -0.801583 -0.773055 -0.726659 -0.700861 -0.694574 -0.648484 -0.598690 -0.574893 -0.570530 -0.524665 -0.516782 -0.477139 -0.470051 -0.455217 -0.429777 -0.426530 -0.408764 -0.399901 -0.397782 -0.389171 -0.384393 -0.363658 -0.352097 -0.337960 -0.332595 -0.326846 -0.317968 -0.316216 -0.316073 -0.310965 -0.303405 -0.252471 -0.248328 -0.245755 -0.234645 -0.120658 -0.069964 -0.060305 -0.058003 -0.048776 -0.015190 -0.007262 0.045136 0.062015 0.067175 0.074532 0.079832 0.083631 0.105834 0.107623 0.116873 0.120038 0.128691 0.129491 0.137476 0.140793 0.156277 0.176972 0.189333 0.200616 0.203550 0.210027 0.222159 0.237673 0.243384 0.253658 0.254172 0.273739 0.275835 0.284256 0.287534 0.291893 0.298680 0.317033 0.325266 0.336035 0.341896 0.342994 0.348167 0.351501 0.351913 0.383877 0.384814 0.389549 0.395408 0.400575 0.412160 0.422752 0.426716 0.438622 0.449455 0.457310 0.460013 0.470994 0.491525 0.496504 0.522224 0.535765 0.577849 0.583115 0.585435 0.589185 0.604255 0.610122 0.612133 0.639074 0.649618 0.656778 0.663716 0.666650 0.712467 0.730850 0.778999 0.790172 0.806145 0.812764 0.836059 0.870267 0.875588 0.895311 0.913016 0.929459 0.947174 0.960259 1.019114 1.027145 1.035587 1.048604 1.066468 1.087084 1.088781 1.114334 1.150872 1.236955 1.243833 1.309467 1.312016 1.314442 1.361694 1.489765 1.506692 1.650198 22.253762 22.338177 22.383135 22.507869 22.538876 22.575561 22.590882 22.609357 22.628602 22.645742 22.674102 22.751775 31.460364 31.484358 31.497311 41.511801 29.116723 22.044557 22.048176 22.047863 15.958065 15.955108 15.956202 15.955699 15.948236 15.947892 15.954596 15.953656 15.955257 15.956006 15.955609 15.956222 2.460630 2.110462 2.152804 2.257057 1.538487 1.788088 1.502418 1.615189 1.671576 1.740983 1.528252 1.452339 1.529158 1.527407 1.587838 1.446400 1.209860 1.221567 1.460369 1.227143 1.475692 1.176923 1.436826 1.177955 1.846580 1.426652 1.059740 1.440771 1.507975 1.666614 1.871141 1.441275 1.583729 1.838697 1.566063 1.660174 1.155383 1.997922 1.750923 1.807615 1.536521 1.483001 2.019794 1.818062 1.877785 2.002560 1.405433 1.444890 1.372396 1.664979 1.892962 1.579437 1.146769 2.071157 1.284852 1.223258 1.213672 1.470926 1.514413 1.191788 1.651279 1.645226 1.417433 0.921362 1.442089 1.135702 2.037347 1.221563 1.387352 1.577355 1.231556 1.704141 1.271589 1.563299 1.633209 1.288727 1.816798 1.586053 1.633102 1.594885 1.885412 1.371864 1.731627 1.674771 1.784226 2.316530 2.065869 1.769413 1.509569 1.631190 1.339369 2.198536 2.299689 2.299763 1.793024 1.862528 1.616113 2.534600 1.754689 2.081398 2.308070 2.075463 1.920957 2.046165 2.099268 2.202372 2.858978 2.178747 1.991015 2.219113 2.218015 2.426617 2.067003 2.006216 2.759166 2.251419 2.568916 2.855916 2.548328 3.598279 3.693762 3.167073 3.427586 2.970227 2.933942 2.822831 2.945086 2.774641 2.979745 3.050664 2.568625 2.925758 3.177729 2.773485 3.243737 2.760027 2.508347 2.703714 2.935169 2.679555 3.849414 2.954031 3.998273 3.131375 3.925813 5.123739 57.411144 57.406656 57.406317 57.406010 57.406054 57.393351 57.400041 57.396099 57.407399 57.396102 57.391979 57.382881 80.060542 80.059215 80.070421 105.844972 6.976378542697D+02 PT1451.100S 2018-04-10T11:53:38.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O N N N C C C C C C C C C C C C H H H H H H H H H -0.155719 -0.298066 0.027016 0.024010 0.435087 -0.330128 -0.330032 0.233072 -0.198686 -0.198697 -0.217883 -0.222698 -0.817606 0.244967 -0.265570 -0.208390 0.254719 0.254717 0.235458 0.235465 0.271332 0.236949 0.281680 0.254529 0.254473 0.00000 -10.01043 -9.99617 -9.97421 -9.96846 -9.96670 -9.93935 -9.93312 -9.93309 -9.92836 -9.92827 -9.92774 -1.00217 -0.92396 -0.85671 -0.84620 -0.80158 -0.77305 -0.72666 -0.70086 -0.69457 -0.64848 -0.59869 -0.57489 -0.57053 -0.52466 -0.51678 -0.47714 -0.47005 -0.45522 -0.42978 -0.42653 -0.40876 -0.39990 -0.39778 -0.38917 -0.38439 -0.36366 -0.35210 -0.33796 -0.33260 -0.32685 -0.31797 -0.31622 -0.31607 -0.31097 -0.30341 -0.25247 -0.24833 -0.24575 -0.23465 -0.12066 -0.06996 -0.06030 -0.05800 -0.04878 -0.01519 -0.00726 0.04514 0.06201 0.06718 0.07453 0.07983 0.08363 0.10583 0.10762 0.11687 0.12004 0.12869 0.12949 0.13748 0.14079 0.15628 0.17697 0.18933 0.20062 0.20355 0.21003 0.22216 0.23767 0.24338 0.25366 0.25417 0.27374 0.27584 0.28426 0.28753 0.29189 0.29868 0.31703 0.32527 0.33603 0.34190 0.34299 0.34817 0.35150 0.35191 0.38388 0.38481 0.38955 0.39541 0.40058 0.41216 0.42275 0.42672 0.43862 0.44946 0.45731 0.46001 0.47099 0.49153 0.49650 0.52222 0.53576 0.57785 0.58311 0.58543 0.58919 0.60426 0.61012 0.61213 0.63907 0.64962 0.65678 0.66372 0.66665 0.71247 0.73085 0.77900 0.79017 0.80614 0.81276 0.83606 0.87027 0.87559 0.89531 0.91302 0.92946 0.94717 0.96026 1.01911 1.02715 1.03559 1.04860 1.06647 1.08708 1.08878 1.11433 1.15087 1.23695 1.24383 1.30947 1.31202 1.31444 1.36169 1.48977 1.50669 1.65020 22.25376 22.33818 22.38314 22.50787 22.53888 22.57556 22.59088 22.60936 22.62860 22.64574 22.67410 22.75177 31.46036 31.48436 31.49731 41.51180 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.78503 -14.10062 -14.03153 -14.02899 -10.05024 -10.01043 -9.99617 -9.97421 -9.96846 -9.96670 -9.93935 -9.93312 -9.93309 -9.92836 -9.92827 -9.92774 -1.00217 -0.92396 -0.85671 -0.84620 -0.80158 -0.77305 -0.72666 -0.70086 -0.69457 -0.64848 -0.59869 -0.57489 -0.57053 -0.52466 -0.51678 -0.47714 -0.47005 -0.45522 -0.42978 -0.42653 -0.40876 -0.39990 -0.39778 -0.38917 -0.38439 -0.36366 -0.35210 -0.33796 -0.33260 -0.32685 -0.31797 -0.31622 -0.31607 -0.31097 -0.30341 -0.25247 -0.24833 -0.24575 -0.23465 -0.12066 -0.06996 -0.06030 -0.05800 -0.04878 -0.01519 -0.00726 0.04514 0.06201 0.06718 0.07453 0.07983 0.08363 0.10583 0.10762 0.11687 0.12004 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10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 1 O 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0.95584 0.77381 0.88566 0.95445 0.85423 0.19047 0.17964 0.21665 1.17436 0.81400 0.75954 0.36246 0.80197 0.84527 0.92905 -0.04071 0.03478 -0.12330 1.17439 0.81403 0.75623 0.53098 0.87204 0.82791 0.91315 0.11732 0.13380 0.18133 1.17439 0.81403 0.75625 0.53099 0.87054 0.84647 0.89609 0.11122 0.20192 0.11880 1.17462 0.81408 0.79840 0.25494 0.90317 0.81003 0.73969 0.03451 0.09794 0.14913 1.17442 0.81415 0.75786 0.52901 0.85953 0.83641 0.90762 0.08014 0.18199 0.05919 1.17442 0.81415 0.75785 0.52907 0.86064 0.82362 0.91928 0.08682 0.10175 0.13296 1.17442 0.81401 0.76881 0.48203 0.86901 0.91767 0.78894 0.12128 0.08606 0.18513 1.17444 0.81415 0.75880 0.54217 0.87899 0.82858 0.88955 0.16617 0.15470 0.01165 1.17417 0.81430 0.72479 0.72994 0.89476 0.92216 0.93055 0.17085 0.23041 0.20203 1.17415 0.81425 0.73902 0.36543 0.85617 0.90029 0.91582 -0.10184 -0.07792 0.16530 1.17458 0.81370 0.78218 0.34564 0.93412 0.80113 0.79759 0.13346 0.24380 0.21882 1.17456 0.81362 0.78325 0.32096 0.84155 0.87960 0.81593 0.19974 0.17471 0.19741 0.51325 0.23743 0.51326 0.23761 0.51459 0.25118 0.51459 0.25119 0.51377 0.21063 0.51474 0.25000 0.50360 0.21323 0.50368 0.24575 0.50371 0.24582 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O N N N C C C C C C C C C C C C H H H H H H H H H -0.190253 -0.276163 -0.000530 -0.000793 0.442590 -0.321196 -0.320727 0.223486 -0.200310 -0.200564 -0.207359 -0.219198 -0.793947 0.249330 -0.245012 -0.201325 0.249316 0.249134 0.234233 0.234223 0.275597 0.235264 0.283168 0.250566 0.250469 0.00000 -7.24170915e-01 1.40369163e+00 -6.71722735e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8407 3.5678 -1.7073 4.3626 -105.2264 -99.5167 -87.5928 20.5677 -9.9086 7.4080 -7.7811 -2.0714 9.8525 20.5677 -9.9086 7.4080 -108.4285 70.2184 5.9783 19.9990 15.9055 -0.3305 1.2791 16.4917 -16.0577 -13.8158 -3074.4710 -1657.3221 -592.9819 260.0862 -148.3482 68.4264 327.6759 -43.2604 299.9184 -708.1998 -514.0554 -376.0790 121.8415 -30.2088 22.1454 0 -701.181844 6.469E-9 1.078E-4 -5.7850378,-1.5400712,7.325109,15.2915603,-7.3668041,5.5076782 C01 [X(C12H9N3O1)] -0.7241709 1.4036916 -0.6717227 @ 0.000009573 -0.000032021 -0.000015381 0.000176733 0.000046042 -0.000010039 0.000246759 -0.000116908 -0.000037822 -0.000066768 -0.000201471 0.000111347 -0.000016249 -0.000062956 0.000029057 0.000126972 0.000065051 -0.000059894 0.000120029 0.000092974 -0.000007769 -0.000219162 0.000202352 -0.000042229 -0.000057552 -0.000085020 -0.000061897 -0.000059348 -0.000001200 0.000104385 0.000191365 -0.000319708 0.000123954 -0.000115045 -0.000082296 0.000035047 -0.000070549 -0.000242225 0.000108839 -0.000200184 0.000274482 -0.000211732 -0.000036371 0.000133475 0.000135952 -0.000082136 0.000113721 -0.000074549 0.000010991 -0.000022707 -0.000022465 0.000008923 0.000008221 0.000029814 -0.000019673 -0.000030899 -0.000024568 -0.000021639 0.000005022 0.000039841 -0.000089783 0.000017147 -0.000019983 -0.000024474 -0.000007292 0.000005340 0.000069407 0.000072394 -0.000037881 0.000059297 0.000069887 -0.000086616 0.000058883 0.000103936 -0.000010751 202.14789999999994 AuxInfo=1/0/N:13,12,9,10,6,7,15,16,11,8,14,5,3,4,2,1/E:(3,4)(5,6)(7,8)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.3,10.3,11.3,12.3,13.1,14.1,16.1/rA:25O1NN1N1C3C3C3C3C3C3C3C3CC3C2C2HHHHHHHHH/rB:;;;s2;s5;s5;s1s2;s6;s7;s2;s9s10;s8;s11;s3s14;s4s14;s6;s7;s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000292043 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C12H9N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.14789999999994 0 1 AuxInfo=1/0/N:13,12,9,10,6,7,15,16,11,8,14,5,3,4,2,1/E:(3,4)(5,6)(7,8)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.3,10.3,11.3,12.3,13.1,14.1,16.1/rA:25O1NN1N1C3C3C3C3C3C3C3C3CC3C2C2HHHHHHHHH/rB:;;;s2;s5;s5;s1s2;s6;s7;s2;s9s10;s8;s11;s3s14;s4s14;s6;s7;s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17853.inp" -scrdir="/scratch/" chk=000292043-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 000292043 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000342 0.000113 0.013735 0.005358 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.675941e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 968.0567206621 178 420 178 55 55 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.14789999999994 AuxInfo=1/0/N:13,12,9,10,6,7,15,16,11,8,14,5,3,4,2,1/E:(3,4)(5,6)(7,8)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.3,10.3,11.3,12.3,13.1,14.1,16.1/rA:25O1NN1N1C3C3C3C3C3C3C3C3CC3C2C2HHHHHHHHH/rB:;;;s2;s5;s5;s1s2;s6;s7;s2;s9s10;s8;s11;s3s14;s4s14;s6;s7;s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.332303 0.000000 7.062717 4.869685 0.000000 6.118800 4.049077 4.411601 0.000000 2.727508 1.464963 5.654464 3.474111 0.000000 3.370837 2.481199 6.236373 3.615524 1.410371 0.000000 3.363927 2.480984 6.243597 3.620998 1.410304 2.460362 0.000000 1.252595 1.449216 5.872293 5.491790 2.481213 3.325157 3.320949 0.000000 4.393843 3.770392 7.265862 3.855129 2.431987 1.411008 2.832147 4.579266 0.000000 4.388326 3.770210 7.272248 3.860543 2.431888 2.832047 1.411001 4.576080 2.450793 0.000000 3.595794 1.383363 3.497138 3.672278 2.484731 3.344690 3.348430 2.475566 4.611949 4.614715 0.000000 4.823439 4.270584 7.729412 3.968018 2.805622 2.447572 2.447643 5.090636 1.413715 1.413745 5.129021 0.000000 2.441460 2.545619 5.725160 6.439553 3.872446 4.690370 4.686401 1.522343 6.017314 6.014120 2.895337 6.579875 0.000000 4.835843 2.507792 2.637433 2.631054 3.034397 3.687943 3.694333 3.808050 4.730519 4.735652 1.391141 5.173261 4.269520 0.000000 6.011661 3.753012 1.197062 3.469877 4.462894 5.068104 5.075720 4.868047 6.103925 6.110420 2.415909 6.560954 4.945792 1.440374 0.000000 5.369761 3.134349 3.511056 1.197007 2.955749 3.354738 3.360936 4.577921 4.020921 4.026315 2.530947 4.314646 5.373427 1.436310 2.437422 0.000000 3.536955 2.695761 6.140626 4.084950 2.176107 1.094935 3.447736 3.380758 2.185039 3.926897 3.391238 3.445234 4.547076 3.799721 5.041520 3.691488 0.000000 3.525474 2.695494 6.153547 4.093384 2.176060 3.447743 1.094901 3.373586 3.926966 2.184994 3.397789 3.445255 4.539986 3.810641 5.055005 3.701347 4.344101 0.000000 5.167767 4.651305 7.900683 4.452639 3.425334 2.172931 3.926896 5.396389 1.094750 3.443179 5.427491 2.179976 6.784219 5.481462 6.781812 4.726695 2.515494 5.021712 0.000000 5.159485 4.651098 7.911163 4.460979 3.425247 3.926800 2.172930 5.391645 3.443150 1.094755 5.431722 2.179961 6.779256 5.489377 6.792244 4.734878 5.021648 2.515456 4.348347 0.000000 3.864413 2.093723 3.354641 4.646313 3.438748 4.281458 4.284983 2.619896 5.610637 5.613360 1.092703 6.168554 2.409549 2.108864 2.538877 3.463414 4.174703 4.181148 6.391533 6.395839 0.000000 5.810469 5.365662 8.646716 4.624160 3.900707 3.438645 3.438723 6.158265 2.177591 2.177659 6.197801 1.095119 7.657581 6.151078 7.501574 5.165718 4.350427 4.350455 2.509856 2.509880 7.248284 0.000000 2.528102 3.436097 6.792129 7.436768 4.605667 5.351078 5.344278 2.124538 6.611409 6.605764 3.970509 7.156943 1.099147 5.353893 6.040993 6.408469 5.193105 5.180884 7.340432 7.331468 3.502597 8.200898 0.000000 3.170617 2.875505 5.340094 6.469918 4.246654 4.839825 5.273355 2.192079 6.232165 6.573142 2.899990 6.980257 1.105043 4.168215 4.662989 5.363265 4.465274 5.261282 6.885829 7.427150 2.241215 8.061718 1.788816 0.000000 3.171967 2.873151 5.336012 6.464270 4.244470 5.273612 4.835233 2.192111 6.573008 6.228098 2.896578 6.978176 1.105041 4.163819 4.659166 5.358005 5.263355 4.458669 7.428101 6.880685 2.239228 8.059646 1.788927 1.791618 0.000000 C12H9N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.14789999999994 AuxInfo=1/0/N:13,12,9,10,6,7,15,16,11,8,14,5,3,4,2,1/E:(3,4)(5,6)(7,8)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.3,10.3,11.3,12.3,13.1,14.1,16.1/rA:25O1NN1N1C3C3C3C3C3C3C3C3CC3C2C2HHHHHHHHH/rB:;;;s2;s5;s5;s1s2;s6;s7;s2;s9s10;s8;s11;s3s14;s4s14;s6;s7;s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.6481844 0.4812384 0.3074414 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= 6555 NPrTT= 34293 LenC2= 6050 LenP2D= 20733. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 9.96D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 175 175 175 175 175 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -700.879696416878 -700.920355740191 -0.040659323313 -701.082181030773 -0.161825290582 -700.260086952941 0.822094077832 -701.115195969628 -0.855109016687 -701.167446877407 -0.052250907779 -701.180713513173 -0.013266635766 -701.181746044215 -0.001032531042 -701.181788162243 -0.000042118028 -701.181792296621 -0.000004134378 -701.181797357752 -0.000005061131 -701.181797886127 -0.000000528374 -701.181797377497 0.000000508630 -701.181798140396 -0.000000762900 -701.181798170811 -0.000000030415 -701.181798245248 -0.000000074437 -701.181798249349 -0.000000004100 -701.181798249454 -0.000000000105 -701.181798249502 -0.000000000048 -701.181798249497 0.000000000004 -701.181798249 20 6.976382006902e+02 -3.567531435240e+03 1.200654715638e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890006. IVT= 116080 IEndB= 116080 NGot= 939524096 MDV= 812501671 LenX= 812501671 LenY= 812469546 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= 15931 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129781482. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.67D-15 1.28D-09 XBig12= 5.05D+02 1.71D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.67D-15 1.28D-09 XBig12= 3.12D+02 4.49D+00. 75 vectors produced by pass 2 Test12= 8.67D-15 1.28D-09 XBig12= 3.03D+00 1.84D-01. 75 vectors produced by pass 3 Test12= 8.67D-15 1.28D-09 XBig12= 3.21D-03 8.06D-03. 64 vectors produced by pass 4 Test12= 8.67D-15 1.28D-09 XBig12= 6.31D-07 1.32D-04. 14 vectors produced by pass 5 Test12= 8.67D-15 1.28D-09 XBig12= 4.84D-11 8.56D-07. 2 vectors produced by pass 6 Test12= 8.67D-15 1.28D-09 XBig12= 7.58D-15 2.12D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 380 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.936 2.740 167.181 -0.075 -0.049 103.223 369.746 25.437 371.838 -0.207 -0.103 203.833 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1362.600S 2018-04-10T11:59:31.000+02:00 -18.78505 -14.10061 -14.03152 -14.02899 -10.05025 -10.01042 -9.99616 -9.97419 -9.96845 -9.96669 -9.93934 -9.93311 -9.93308 -9.92835 -9.92826 -9.92773 -1.00217 -0.92395 -0.85670 -0.84620 -0.80157 -0.77305 -0.72666 -0.70086 -0.69457 -0.64848 -0.59868 -0.57489 -0.57053 -0.52466 -0.51678 -0.47714 -0.47004 -0.45521 -0.42977 -0.42653 -0.40876 -0.39990 -0.39778 -0.38917 -0.38440 -0.36366 -0.35209 -0.33795 -0.33259 -0.32684 -0.31796 -0.31621 -0.31607 -0.31096 -0.30341 -0.25247 -0.24832 -0.24576 -0.23464 -0.12066 -0.06996 -0.06030 -0.05801 -0.04878 -0.01519 -0.00726 0.04514 0.06204 0.06719 0.07453 0.07984 0.08363 0.10585 0.10764 0.11689 0.12006 0.12870 0.12949 0.13748 0.14079 0.15629 0.17699 0.18935 0.20066 0.20356 0.21006 0.22216 0.23769 0.24341 0.25370 0.25419 0.27376 0.27581 0.28428 0.28758 0.29190 0.29870 0.31709 0.32526 0.33605 0.34191 0.34304 0.34819 0.35155 0.35195 0.38389 0.38482 0.38956 0.39540 0.40060 0.41218 0.42277 0.42672 0.43863 0.44944 0.45731 0.45998 0.47102 0.49150 0.49653 0.52223 0.53578 0.57787 0.58310 0.58542 0.58917 0.60424 0.61013 0.61212 0.63909 0.64961 0.65682 0.66372 0.66662 0.71247 0.73085 0.77895 0.79020 0.80612 0.81279 0.83609 0.87026 0.87561 0.89532 0.91305 0.92947 0.94719 0.96027 1.01912 1.02713 1.03558 1.04862 1.06648 1.08708 1.08878 1.11436 1.15090 1.23697 1.24388 1.30948 1.31200 1.31443 1.36172 1.48976 1.50675 1.65015 22.25377 22.33819 22.38313 22.50789 22.53889 22.57556 22.59088 22.60937 22.62860 22.64576 22.67411 22.75179 31.46037 31.48437 31.49732 41.51178 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O N N N C C C C C C C C C C C C H H H H H H H H H -0.190148 -0.276156 -0.000554 -0.000797 0.442866 -0.321265 -0.320908 0.223232 -0.200323 -0.200569 -0.207253 -0.219218 -0.793920 0.249329 -0.244984 -0.201381 0.249340 0.249165 0.234239 0.234222 0.275607 0.235272 0.283167 0.250560 0.250476 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O N N N C C C C C C C C C C C C -0.190148 -0.276156 -0.000554 -0.000797 0.442866 -0.071925 -0.071743 0.223232 0.033916 0.033653 0.068354 0.016054 -0.009716 0.249329 -0.244984 -0.201381 0.00000 6.40954351e-01 1.59229826e+00 2.22962157e-03 1.85936310e+02 2.73989347e+00 1.67181251e+02 -7.45057993e-02 -4.91313204e-02 1.03222686e+02 -8.9904 -8.7421 -0.0009 -0.0004 0.0002 7.9428 15.2026 50.6602 61.2159 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.5087 50.6255 61.2135 72.0323 94.4075 110.2074 139.6932 183.4765 194.0485 208.0643 255.7273 307.7266 329.1989 370.5120 404.0923 429.5941 448.8242 494.4295 496.8970 535.2097 590.4415 595.2034 620.3276 631.4702 635.2072 692.8383 731.3541 767.6136 795.1734 841.1654 901.4296 926.0340 935.3294 975.2886 990.3366 998.8294 1002.2744 1025.2849 1035.3258 1081.2467 1155.6897 1160.2100 1176.6071 1182.5397 1226.0205 1312.0010 1334.4111 1380.1463 1386.4124 1400.1096 1441.7410 1458.8568 1477.3210 1480.0149 1597.2691 1603.1420 1609.3702 1644.4596 2166.4001 2176.8065 2995.4102 3081.9721 3137.5290 3137.6712 3143.5744 3153.3529 3163.2113 3176.0285 3183.5054 5.7463 5.4917 6.5695 4.9630 5.1075 7.3040 12.3943 2.5768 8.0687 1.4431 4.7147 3.9199 4.1362 7.6817 2.7941 7.8120 8.8067 4.0401 5.5447 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