Gaussian 09 GINC-KIMIK2025 CBGUSER 000244081 EM64L-G09RevD.01 19-Jan-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 263.04249999999985 0 1 AuxInfo=1/0/N:14,11,13,15,10,9,16,17,12,2,1,7,8,3,6,4,5/E:(7,8)(12,13)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.2,16.2,17.2/rA:25ClClNN2N2N2NNC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;s3;s1s9;s9;s3s4s5;s10;s11;s2s13s14;s4s6s7;s5s6s8;s3;s11;s13;s14;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2448.inp" -scrdir="/scratch/" chk=000244081.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 000244081 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 35 35 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 3 3 2 2 2 2 2 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 11 11 13 13 14 14 10 15 9 12 18 12 16 12 17 16 17 16 22 23 17 24 25 10 11 13 14 19 15 20 15 21 1.7205 1.7215 1.4247 1.3942 1.0315 1.3882 1.3871 1.3785 1.3922 1.3887 1.3833 1.3745 1.008 1.0079 1.3775 1.0086 1.0091 1.4149 1.4099 1.3952 1.3935 1.0963 1.3955 1.0924 1.3984 1.0915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 9 9 12 12 12 16 16 16 22 17 17 24 3 3 10 1 1 9 9 9 14 3 3 4 10 10 15 11 11 15 2 2 13 4 4 6 5 5 6 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 12 18 18 16 17 17 22 23 23 24 25 25 10 11 11 9 13 13 14 19 19 4 5 5 15 20 20 15 21 21 13 14 14 6 7 7 6 8 8 126.2325 117.8524 115.6145 115.2749 115.1267 114.8023 120.1253 120.1134 118.9467 119.6619 119.5144 118.2258 118.7739 122.6354 118.5432 120.4468 118.0524 121.5008 120.4434 120.0153 119.5402 113.8648 121.3386 124.7962 118.3108 120.6624 121.026 119.4962 120.1622 120.3413 119.0315 119.2649 121.7036 124.8471 117.5588 117.592 125.1201 117.1315 117.7302 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 12 12 18 18 9 9 18 18 16 16 12 12 17 17 12 12 17 17 16 16 22 22 23 23 24 24 25 25 3 3 11 11 3 3 10 10 1 1 9 9 9 9 19 19 10 10 20 20 11 11 21 21 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 9 9 9 9 12 12 12 12 12 12 16 16 12 12 17 17 16 16 17 17 16 16 16 16 17 17 17 17 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 10 11 10 11 4 5 4 5 3 5 6 7 3 4 6 8 4 7 5 8 4 6 4 6 5 6 5 6 1 13 1 13 14 19 14 19 15 20 15 20 15 21 15 21 2 14 2 14 2 13 2 13 -150.6845 31.86 22.7166 -154.7389 177.4348 -2.3642 3.9046 -175.8944 179.971 -0.238 1.4484 -177.9993 179.7158 -0.0604 -0.8103 177.5993 -2.1883 177.2593 1.8489 -176.552 -5.6049 174.9064 -175.1624 5.3489 10.7208 -170.7488 172.1318 -9.3378 2.7071 -177.4049 -179.7321 0.1559 177.7295 -2.6615 0.2684 179.8774 179.4715 -0.2042 -0.4191 179.9052 -0.4157 179.79 179.9734 0.1792 -179.7526 0.2696 -0.0781 179.9441 -179.8339 0.1439 -0.04 179.9378 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 150 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= 8001 NPrTT= 40282 LenC2= 6802 LenP2D= 22023. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 5.07D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00615 0.01341 0.01707 0.01759 0.01847 0.01871 0.01907 0.01913 0.01933 0.01943 0.01960 0.01984 0.02020 0.02029 0.02050 0.02099 0.02124 0.02137 0.02141 0.02150 0.02214 0.05005 0.14908 0.15958 0.15999 0.16000 0.16001 0.16001 0.16005 0.16043 0.18310 0.22351 0.23214 0.24383 0.24972 0.24992 0.24997 0.25000 0.25000 0.25018 0.25210 0.26066 0.27631 0.33386 0.34076 0.34550 0.34670 0.38305 0.41047 0.41602 0.42689 0.43836 0.44214 0.44561 0.45480 0.45551 0.46150 0.46192 0.46252 0.46316 0.46487 0.47269 0.47715 0.48040 0.48446 0.49725 0.49947 0.53254 0.60230 RFO step: Lambda=-7.01503352D-07. 1 2 3 0.00275835 0.00000634 0.00000000 0.00000234 0.00000137 0.00000137 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 3.46586 3.44386 2.65581 2.62360 1.93895 2.59660 2.59072 2.58106 2.60750 2.59868 2.58519 2.58866 1.92085 1.92081 2.58926 1.92032 1.92102 2.69342 2.69142 2.65202 2.66222 2.06261 2.66120 2.06401 2.65886 2.06649 2.28660 2.03470 1.96187 1.99685 1.98981 1.99072 2.08094 2.07924 2.12300 2.08563 2.07647 2.12106 2.07533 2.16731 2.04055 2.07966 2.05564 2.14788 2.11357 2.04903 2.12059 1.97360 2.11342 2.19616 2.05769 2.10661 2.11889 2.08819 2.09430 2.10070 2.07368 2.09100 2.11850 2.19322 2.04659 2.04338 2.19961 2.03748 2.04609 -3.13675 0.00417 -0.00106 3.13986 3.13521 -0.00677 -0.00067 3.14054 3.14034 -0.00085 0.00022 -3.14123 -3.14021 0.00095 -0.00046 3.14143 0.00020 -3.14154 -0.00007 3.14123 0.00074 -3.14072 3.14132 -0.00014 -0.00382 3.13804 -3.13924 0.00262 0.00042 3.14063 -3.14055 -0.00034 -3.14061 0.00238 0.00032 -3.13987 3.14047 -0.00105 0.00024 -3.14128 -0.00022 3.14126 3.13992 -0.00179 3.14136 -0.00012 -0.00031 3.14140 -3.14136 0.00011 0.00034 -3.14137 0.00002 0.00015 -0.00003 0.00002 -0.00001 -0.00007 -0.00010 -0.00007 -0.00009 -0.00006 -0.00009 0.00002 0.00004 0.00003 -0.00001 0.00003 0.00002 0.00002 0.00001 0.00005 0.00005 -0.00004 0.00002 0.00004 0.00011 0.00002 0.00024 -0.00010 -0.00015 0.00001 0.00002 -0.00002 -0.00003 -0.00004 0.00007 -0.00004 -0.00002 0.00007 -0.00013 0.00010 0.00003 -0.00001 0.00010 -0.00009 0.00002 -0.00002 -0.00001 -0.00006 0.00009 -0.00003 0.00014 -0.00009 -0.00006 0.00001 0.00000 -0.00001 0.00004 0.00007 -0.00012 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00003 0.00004 0.00005 0.00001 0.00002 0.00002 0.00001 0.00000 -0.00002 -0.00003 -0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00004 0.00003 -0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00001 -0.00002 -0.00006 0.00000 -0.00004 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00008 0.00006 0.00004 -0.00004 -0.00013 -0.00012 -0.00010 -0.00014 -0.00008 -0.00013 0.00004 0.00006 0.00006 0.00005 0.00007 0.00006 0.00015 -0.00005 0.00002 0.00001 -0.00010 -0.00001 0.00012 0.00017 0.00007 0.00046 -0.00017 -0.00031 -0.00003 0.00008 -0.00005 -0.00008 -0.00008 0.00016 -0.00012 -0.00003 0.00015 -0.00005 -0.00003 0.00008 0.00022 0.00006 -0.00028 0.00006 0.00008 -0.00015 -0.00006 0.00013 -0.00005 0.00035 -0.00024 -0.00012 0.00003 -0.00002 -0.00001 0.00009 0.00015 -0.00025 0.00007 0.00002 -0.00009 -0.00003 0.00001 0.00002 0.00159 0.00176 0.00201 0.00219 0.00111 0.00161 0.00070 0.00120 0.00023 -0.00029 0.00037 0.00048 -0.00045 0.00012 0.00001 0.00007 -0.00026 -0.00037 0.00005 -0.00001 -0.00051 -0.00041 0.00015 0.00025 0.00085 0.00090 -0.00079 -0.00074 0.00005 -0.00001 -0.00011 -0.00017 -0.00020 -0.00027 -0.00003 -0.00010 0.00010 -0.00002 0.00016 0.00004 0.00023 0.00012 0.00031 0.00020 -0.00015 0.00005 -0.00003 0.00018 -0.00004 -0.00025 0.00008 -0.00013 -0.00009 0.00020 -0.00028 -0.00007 0.00008 -0.00002 -0.00012 -0.00011 -0.00011 -0.00003 -0.00004 0.00002 0.00000 -0.00001 -0.00007 -0.00002 -0.00003 -0.00008 -0.00001 0.00005 0.00006 0.00002 0.00002 0.00002 0.00009 -0.00001 0.00022 0.00001 -0.00022 0.00003 -0.00004 0.00003 -0.00010 -0.00022 0.00031 -0.00020 -0.00012 0.00034 -0.00024 0.00011 0.00013 -0.00010 0.00041 -0.00031 0.00005 -0.00010 0.00005 -0.00002 -0.00001 0.00003 0.00040 -0.00026 -0.00014 0.00001 0.00001 -0.00002 0.00010 0.00017 -0.00027 -0.00007 0.00007 0.00000 0.00003 -0.00005 0.00002 -0.00390 -0.00292 -0.00123 -0.00025 0.00244 0.00265 -0.00014 0.00006 0.00113 0.00091 -0.00006 -0.00115 -0.00161 -0.00137 0.00108 0.00027 -0.00019 0.00090 -0.00036 0.00045 -0.00001 -0.00101 0.00073 -0.00027 0.00166 0.00093 -0.00029 -0.00103 -0.00004 0.00138 -0.00095 0.00047 -0.00106 -0.00273 -0.00010 -0.00177 0.00090 0.00100 -0.00050 -0.00040 -0.00021 -0.00019 0.00153 0.00155 0.00051 0.00017 0.00041 0.00006 -0.00017 0.00018 -0.00019 0.00016 -0.00018 0.00028 -0.00022 -0.00003 0.00004 -0.00014 -0.00024 -0.00021 -0.00025 -0.00011 -0.00017 0.00006 0.00007 0.00005 -0.00002 0.00005 0.00003 0.00007 -0.00006 0.00007 0.00007 -0.00008 0.00002 0.00014 0.00026 0.00006 0.00069 -0.00015 -0.00053 0.00000 0.00004 -0.00002 -0.00018 -0.00029 0.00048 -0.00033 -0.00015 0.00049 -0.00029 0.00007 0.00021 0.00012 0.00047 -0.00060 0.00011 -0.00001 -0.00009 -0.00008 0.00011 -0.00002 0.00075 -0.00050 -0.00026 0.00004 -0.00001 -0.00003 0.00019 0.00032 -0.00052 0.00000 0.00008 -0.00009 0.00000 -0.00004 0.00004 -0.00231 -0.00116 0.00078 0.00194 0.00356 0.00426 0.00056 0.00126 0.00136 0.00062 0.00031 -0.00068 -0.00205 -0.00126 0.00109 0.00034 -0.00045 0.00054 -0.00031 0.00045 -0.00052 -0.00142 0.00088 -0.00002 0.00251 0.00182 -0.00108 -0.00176 0.00001 0.00137 -0.00107 0.00029 -0.00126 -0.00301 -0.00013 -0.00187 0.00100 0.00098 -0.00034 -0.00037 0.00002 -0.00007 0.00183 0.00174 0.00036 0.00022 0.00038 0.00024 -0.00020 -0.00007 -0.00011 0.00002 3.46568 3.44414 2.65558 2.62357 1.93899 2.59646 2.59048 2.58085 2.60725 2.59857 2.58502 2.58871 1.92092 1.92086 2.58924 1.92037 1.92105 2.69349 2.69136 2.65209 2.66229 2.06253 2.66122 2.06416 2.65912 2.06655 2.28729 2.03455 1.96134 1.99685 1.98985 1.99070 2.08076 2.07895 2.12348 2.08530 2.07632 2.12156 2.07505 2.16738 2.04076 2.07979 2.05611 2.14728 2.11367 2.04902 2.12049 1.97352 2.11353 2.19613 2.05844 2.10611 2.11863 2.08823 2.09429 2.10067 2.07388 2.09132 2.11799 2.19322 2.04667 2.04329 2.19961 2.03744 2.04614 -3.13906 0.00302 -0.00028 -3.14138 3.13877 -0.00251 -0.00011 -3.14139 -3.14148 -0.00022 0.00053 3.14128 3.14093 -0.00031 0.00064 -3.14141 -0.00025 -3.14101 -0.00038 -3.14151 0.00022 3.14104 -3.14098 -0.00016 -0.00131 3.13987 -3.14032 0.00086 0.00042 -3.14119 3.14157 -0.00004 3.14131 -0.00062 0.00020 3.14144 3.14147 -0.00007 -0.00010 3.14154 -0.00020 3.14119 -3.14143 -0.00004 -3.14147 0.00011 0.00007 -3.14154 -3.14157 0.00004 0.00023 -3.14135 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000244 0.000053 0.009807 0.002759 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.108957e-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 R26 1 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 11 11 13 13 14 14 10 15 9 12 18 12 16 12 17 16 17 16 22 23 17 24 25 10 11 13 14 19 15 20 15 21 1.8341 1.8224 1.4054 1.3883 1.026 1.3741 1.3709 1.3658 1.3798 1.3752 1.368 1.3699 1.0165 1.0164 1.3702 1.0162 1.0166 1.4253 1.4242 1.4034 1.4088 1.0915 1.4082 1.0922 1.407 1.0935 -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|-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 = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 9 9 12 12 12 16 16 16 22 17 17 24 3 3 10 1 1 9 9 9 14 3 3 4 10 10 15 11 11 15 2 2 13 4 4 6 5 5 6 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 12 18 18 16 17 17 22 23 23 24 25 25 10 11 11 9 13 13 14 19 19 4 5 5 15 20 20 15 21 21 13 14 14 6 7 7 6 8 8 131.0126 116.5796 112.4071 114.4111 114.0076 114.0599 119.2293 119.1317 121.639 119.4979 118.9731 121.528 118.9077 124.1776 116.9146 119.1559 117.7796 123.0644 121.0984 117.4009 121.5006 113.0792 121.0902 125.8306 117.8971 120.6997 121.4032 119.6442 119.9946 120.3612 118.8134 119.8054 121.3812 125.6624 117.2609 117.0768 126.0285 116.7389 117.2326 -DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 12 12 18 18 9 9 18 18 16 16 12 12 17 17 12 12 17 17 16 16 22 22 23 23 24 24 25 25 3 3 11 11 3 3 10 10 1 1 9 9 9 9 19 19 10 10 20 20 11 11 21 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 9 9 9 9 12 12 12 12 12 12 16 16 12 12 17 17 16 16 17 17 16 16 16 16 17 17 17 17 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 10 11 10 11 4 5 4 5 3 5 6 7 3 4 6 8 4 7 5 8 4 6 4 6 5 6 5 6 1 13 1 13 14 19 14 19 15 20 15 20 15 21 15 21 2 14 2 14 2 13 2 -179.7223 0.2392 -0.0608 -180.0993 179.6342 -0.3878 -0.0383 -180.0604 -180.0718 -0.0485 0.0126 180.021 180.0794 0.0544 -0.0261 -180.0091 0.0112 -179.9972 -0.0039 -180.021 0.0421 180.0498 -180.0157 -0.0081 -0.2188 179.7966 -179.8651 0.1503 0.0239 -180.0551 180.0597 -0.0194 180.0562 0.1365 0.0184 180.0986 179.9357 -0.0602 0.0137 180.0178 -0.0124 179.9811 -180.0959 -0.1025 -180.0135 -0.0066 -0.0177 -180.0108 -179.9869 0.0062 0.0197 -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 = -0.0001|-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 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 0 263.04249999999985 AuxInfo=1/0/N:14,11,13,15,10,9,16,17,12,2,1,7,8,3,6,4,5/E:(7,8)(12,13)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.2,16.2,17.2/rA:25ClClNN2N2N2NNC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;s3;s1s9;s9;s3s4s5;s10;s11;s2s13s14;s4s6s7;s5s6s8;s3;s11;s13;s14;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.358198 0.000000 2.982448 5.941144 0.000000 4.836070 8.184808 2.331750 0.000000 5.177645 6.766278 2.417302 2.451808 0.000000 6.910154 9.226737 4.168039 2.460493 2.463305 0.000000 7.024458 10.492765 4.693143 2.361640 4.143845 2.363446 0.000000 7.481794 8.324560 4.777261 4.141336 2.363291 2.363185 4.722974 0.000000 2.725663 4.517957 1.424658 3.698033 2.953775 5.180221 6.044287 5.198097 0.000000 1.720489 3.979894 2.443819 4.723146 4.280242 6.427872 7.071202 6.508375 1.414920 0.000000 4.021440 3.991457 2.486730 4.420905 2.904454 5.333329 6.635916 4.759726 1.409874 2.428192 0.000000 4.255977 6.894944 1.394237 1.388187 1.378498 2.775893 3.599972 3.592788 2.514283 3.717401 3.075840 0.000000 2.676628 2.691271 3.734906 6.041202 5.247429 7.557235 8.394270 7.297331 2.451835 1.395186 2.818014 4.927689 0.000000 4.512643 2.696823 3.752626 5.798729 4.183382 6.637710 8.022535 5.773028 2.433242 2.792353 1.393535 4.450878 2.440095 0.000000 3.969929 1.721537 4.219735 6.470500 5.183567 7.624477 8.790084 6.958262 2.796431 2.395994 2.411715 5.198992 1.395522 1.398385 0.000000 6.166734 9.218857 3.587781 1.387110 2.769790 1.388736 1.374456 3.597292 4.850193 5.973727 5.335492 2.344233 7.240098 6.712678 7.534512 0.000000 6.426872 8.051930 3.642921 2.764479 1.392230 1.383339 3.592482 1.377543 4.339187 5.648979 4.232146 2.338464 6.626948 5.452922 6.520747 2.335373 0.000000 2.572620 6.455970 1.031490 2.426787 3.312822 4.669563 4.680647 5.632308 2.113463 2.641799 3.363365 2.061874 4.018447 4.519715 4.761961 3.807606 4.399584 0.000000 4.900648 4.853270 2.738528 4.161185 2.308292 4.652487 6.176462 3.881230 2.176263 3.427234 1.096340 2.834817 3.914327 2.156480 3.404562 4.849795 3.481966 3.712554 0.000000 2.821390 2.851402 4.609399 6.882153 6.262810 8.515787 9.220368 8.330215 3.442450 2.166673 3.910432 5.858015 1.092421 3.431329 2.170807 8.124203 7.634371 4.723739 5.006737 0.000000 5.604046 2.846922 4.641629 6.510674 4.636828 7.035672 8.623351 5.843603 3.423223 3.883848 2.159150 5.144907 3.425387 1.091534 2.165418 7.286284 5.764552 5.475145 2.482531 4.328222 0.000000 6.812261 10.707737 4.785713 2.549398 4.729847 3.283462 1.008000 5.618583 6.196377 7.083971 6.959878 3.922694 8.452777 8.342515 8.988142 2.072653 4.403570 4.552577 6.625446 9.202144 9.031729 0.000000 7.975756 11.290185 5.597001 3.281629 4.734050 2.550593 1.007917 4.837876 6.905395 7.975351 7.397304 4.411877 9.274093 8.772828 9.605857 2.072464 3.917549 5.653134 6.851816 10.121579 9.305375 1.736497 0.000000 7.432660 7.665599 4.893609 4.721408 2.545074 3.276876 5.612724 1.008578 5.032429 6.291776 4.383291 3.908183 6.910423 5.211306 6.422723 4.401903 2.071229 5.839397 3.522032 7.943127 5.160624 6.462168 5.797172 0.000000 8.370642 9.297768 5.664251 4.727927 3.280237 2.547648 4.836111 1.009103 6.171417 7.470855 5.768584 4.402413 8.282799 6.769344 7.953346 3.919952 2.070155 6.461664 4.883563 9.304980 6.803454 5.800936 4.738691 1.731535 0.000000 0.7070104 0.1832346 0.1481823 -13.99536 -13.99341 -13.99317 -10.01657 -10.01502 -10.01484 -9.97061 -9.96762 -9.96290 -9.92559 -9.91778 -9.91469 -9.20399 -9.18927 -7.02917 -7.01583 -7.01539 -7.01456 -7.00111 -7.00059 -0.94305 -0.89378 -0.87518 -0.84984 -0.82800 -0.81900 -0.79027 -0.78444 -0.76063 -0.68938 -0.67405 -0.61331 -0.60638 -0.57109 -0.55591 -0.53399 -0.52299 -0.49583 -0.48940 -0.45642 -0.44640 -0.43299 -0.42732 -0.42604 -0.41027 -0.40830 -0.39822 -0.38271 -0.35937 -0.34752 -0.33680 -0.33446 -0.32961 -0.30874 -0.29144 -0.28851 -0.27332 -0.25026 -0.23375 -0.22019 -0.21246 -0.21213 -0.21082 -0.19181 -0.05871 -0.05050 -0.03969 -0.02183 -0.00100 0.04208 0.06383 0.06848 0.07414 0.07892 0.09554 0.10670 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8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V|V|V -100.72274 -100.70800 -14.04430 -14.02420 -14.02254 -13.99536 -13.99341 -13.99317 -10.01657 -10.01502 -10.01484 -9.97061 -9.96762 -9.96290 -9.92559 -9.91778 -9.91469 -9.20399 -9.18927 -7.02917 -7.01583 -7.01539 -7.01456 -7.00111 -7.00059 -0.94305 -0.89378 -0.87518 -0.84984 -0.82800 -0.81900 -0.79027 -0.78444 -0.76063 -0.68938 -0.67405 -0.61331 -0.60638 -0.57109 -0.55591 -0.53399 -0.52299 -0.49583 -0.48940 -0.45642 -0.44640 -0.43299 -0.42732 -0.42604 -0.41027 -0.40830 -0.39822 -0.38271 -0.35937 -0.34752 -0.33680 -0.33446 -0.32961 -0.30874 -0.29144 -0.28851 -0.27332 -0.25026 -0.23375 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10.788087 4.722168 2.516111 4.693722 3.266379 1.016469 5.574726 6.125425 6.980028 6.974441 3.875480 8.370207 8.364125 8.965709 2.066295 4.364159 4.423437 6.658884 9.081819 9.086779 0.000000 7.926712 11.461036 5.550009 3.263555 4.694132 2.513274 1.016449 4.772062 6.878861 7.964338 7.425497 4.369512 9.295585 8.832249 9.660632 2.065275 3.865828 5.549198 6.860510 10.130462 9.382301 1.774916 0.000000 7.756712 8.057272 4.846101 4.687153 2.515526 3.262875 5.575179 1.016191 5.094372 6.499799 4.370115 3.866001 7.197903 5.323120 6.670525 4.367317 2.069108 5.767522 3.283290 8.287697 5.215081 6.424004 5.745176 0.000000 8.645674 9.700593 5.626046 4.686371 3.266283 2.510012 4.772386 1.016561 6.240051 7.663796 5.809550 4.362813 8.554964 6.919551 8.206475 3.869814 2.064024 6.379315 4.772412 9.624375 6.924670 5.745340 4.648133 1.773811 0.000000 0.6962223 0.1779096 0.1417005 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= 192 192 192 193 193 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= 8001 NPrTT= 40282 LenC2= 6770 LenP2D= 21884. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 5.23D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 193 193 193 193 193 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1595.07219801513 -1595.10879862785 -0.036600612716 -1595.36351746381 -0.254718835957 -1595.35634181095 0.007175652860 -1595.38712109889 -0.030779287942 -1595.38994223843 -0.002821139542 -1595.39010940731 -0.000167168883 -1595.39012870890 -0.000019301583 -1595.39013143789 -0.000002728993 -1595.39010175171 0.000029686181 -1595.39010202234 -0.000000270636 -1595.39010185854 0.000000163805 -1595.39010223789 -0.000000379354 -1595.39010224255 -0.000000004659 -1595.39010224325 -0.000000000694 -1595.39010224326 -0.000000000011 -1595.39010224326 -0.000000000001 -1595.39010224 17 1.590016532503e+03 -6.413422898411e+03 1.901674096324e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522804. IVT= 143436 IEndB= 143436 NGot= 939524096 MDV= 729183905 LenX= 729183905 LenY= 729142660 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.22850404e+00 2.95089871e-01 1.13634678e-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 17 17 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.008216875 -0.047005889 0.011151233 -0.044178487 0.017948400 0.002993464 -0.001550413 0.009048466 0.002932492 0.002749462 0.005193991 -0.000033577 0.004595600 -0.001835893 -0.002000495 -0.004743556 -0.000877139 -0.002244743 -0.006581992 0.004322193 0.003446767 -0.000835389 -0.009471951 0.002702614 0.014622170 -0.008233161 -0.002608457 -0.003829519 0.033083278 -0.009114671 0.008979239 0.007610418 -0.005018553 0.018185876 -0.000799704 0.000453128 -0.004171613 -0.002379742 0.000890807 -0.000473940 0.006307112 -0.000867593 0.023480068 -0.008631570 -0.001670265 -0.015230496 0.008376853 0.001195649 -0.001152524 -0.016651091 -0.004311076 0.003271578 0.006869662 0.003033751 -0.001544761 -0.004935213 0.002601115 -0.000188572 -0.000288263 0.000240495 -0.000734783 0.001255557 -0.000576400 -0.004763555 -0.007528915 -0.002386570 0.006030960 0.007032651 0.000997902 -0.009210759 0.001805150 -0.000915092 0.009058531 -0.000215202 -0.000891924 0.047005889 0.010805530 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1595.40597998998 -1595.40646227562 -0.000482285645 -1595.40646235153 -0.000000075911 -1595.40646320127 -0.000000849740 -1595.40653646616 -0.000073264884 -1595.40653669117 -0.000000225014 -1595.40653649268 0.000000198488 -1595.40653676701 -0.000000274326 -1595.40653677415 -0.000000007140 -1595.40653677439 -0.000000000240 -1595.40653677442 -0.000000000032 -1595.40653677442 0.000000000001 -1595.40653677 12 1.589764427174e+03 -6.386108467526e+03 1.888056402791e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522804. IVT= 143436 IEndB= 143436 NGot= 939524096 MDV= 729183905 LenX= 729183905 LenY= 729142660 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V -100.720259 -100.705061 -14.048171 -14.027445 -14.025005 -14.000211 -13.997180 -13.996544 -10.018057 -10.017923 -10.016090 -9.979899 -9.977064 -9.971185 -9.934008 -9.925456 -9.917181 -9.199196 -9.184057 -7.024774 -7.011337 -7.010970 -7.009887 -6.996000 -6.995766 -0.957857 -0.902050 -0.882140 -0.844311 -0.818599 -0.800768 -0.793948 -0.791390 -0.754114 -0.690994 -0.680973 -0.619633 -0.611528 -0.572680 -0.561247 -0.539198 -0.523712 -0.498017 -0.493233 -0.453859 -0.446775 -0.431834 -0.430611 -0.422261 -0.418505 -0.407703 -0.397630 -0.383531 -0.356396 -0.347352 -0.341749 -0.337120 -0.317323 -0.313481 -0.290007 -0.289131 -0.271173 -0.257364 -0.236908 -0.223636 -0.221082 -0.219064 -0.217410 -0.194874 -0.063892 -0.056331 -0.043118 -0.039519 -0.019382 -0.000681 0.058607 0.064068 0.076523 0.084145 0.092648 0.101493 0.109028 0.119742 0.134024 0.150068 0.160618 0.165000 0.171265 0.172996 0.204186 0.213641 0.227069 0.230297 0.237850 0.260584 0.262985 0.263513 0.276018 0.282563 0.295260 0.312929 0.314735 0.324614 0.327600 0.334398 0.343604 0.344792 0.349418 0.357768 0.363710 0.368484 0.383379 0.383771 0.392833 0.403294 0.408669 0.415165 0.420557 0.436968 0.443552 0.459089 0.472435 0.474619 0.497479 0.502087 0.509133 0.530861 0.535695 0.551234 0.566282 0.568489 0.586570 0.590544 0.601359 0.613782 0.627949 0.645024 0.650741 0.681870 0.685303 0.698079 0.701863 0.723331 0.724059 0.744598 0.755662 0.774226 0.789916 0.802058 0.825757 0.841315 0.866548 0.878845 0.890231 0.911709 0.921335 0.923841 0.935847 0.962707 0.997771 1.021905 1.027112 1.054878 1.085646 1.119930 1.132085 1.190283 1.240465 1.261714 1.274821 1.335570 1.340567 1.364298 1.426338 1.453010 1.475029 1.509287 5.859957 5.875242 5.894658 5.903035 5.907758 5.923486 8.784976 8.857728 22.250175 22.414672 22.444259 22.449473 22.515655 22.565475 22.628303 22.675438 22.763551 31.441587 31.450779 31.477236 31.515888 31.534119 31.556315 217.680933 217.768902 137.016861 137.016898 22.044301 22.045739 22.045780 22.045340 22.045554 22.045888 15.957934 15.957470 15.958036 15.955503 15.956352 15.956547 15.954091 15.954715 15.954037 21.398261 21.398119 20.479563 20.496896 20.498052 20.479026 20.497675 20.497574 1.807797 1.910705 1.950750 1.931464 1.988343 2.168644 2.148930 2.557697 2.385427 1.910894 2.068576 1.810894 1.876814 1.599052 1.722834 1.618687 1.563357 1.469079 1.464705 1.637632 1.697182 1.912869 1.847785 1.165302 1.639860 1.591775 1.485630 1.147268 1.949173 1.325978 1.364524 1.616659 1.789262 1.966367 1.775467 2.392701 2.399274 1.899761 1.510694 1.758765 1.912898 1.926556 1.779786 1.778186 1.773386 1.502146 2.707295 1.978351 1.927142 2.758470 1.430508 1.373227 2.251747 1.561287 1.982856 1.351191 1.357131 1.517593 1.710377 1.871384 1.565218 1.794498 1.841345 1.585873 1.260069 1.645212 1.560306 1.161366 2.046711 1.656357 1.525035 1.280376 1.674758 1.509521 1.365269 1.363523 1.889218 1.379156 2.116867 1.290711 2.382158 1.427480 2.063263 1.920924 1.802517 1.486431 1.531756 2.495087 2.362733 2.209350 2.381525 2.010908 1.596938 2.249181 2.635719 2.202522 2.682267 1.972749 1.678384 3.319787 2.740358 2.012689 3.625514 3.186517 2.443258 2.107461 2.157572 1.982862 3.105038 2.308971 2.272407 3.205620 2.281753 2.743458 3.089744 2.578804 3.025108 2.537442 2.194164 2.766465 2.579089 2.763004 2.759444 2.833500 2.777498 2.720175 2.731462 2.825233 2.832384 2.831286 3.078100 3.148586 2.532946 2.859607 2.937044 2.941318 2.870202 2.760378 2.852567 3.329646 2.822903 3.429024 2.810306 2.994199 3.505249 3.127034 3.619200 3.716932 3.424947 3.787885 3.932376 3.803994 16.517999 16.518067 16.564080 16.555736 16.548628 16.521025 34.841999 34.897122 57.408369 57.394317 57.398146 57.398700 57.407317 57.407086 57.395003 57.397578 57.383541 80.071392 80.073670 80.073157 80.075171 80.071040 80.070946 561.896586 561.999108 1.589764427174D+03 PT1430.400S 2018-01-19T20:53:13.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl Cl N N N N N N C C C C C C C C C H H H H H H H H 0.002841 -0.008060 -0.441121 -0.165450 -0.166211 -0.140847 -0.580484 -0.577255 0.607105 -0.400525 -0.276050 0.112211 -0.199367 -0.231353 -0.154033 0.053555 0.084677 0.333842 0.295522 0.274736 0.254474 0.332164 0.331611 0.327740 0.330277 0.00000 -14.00021 -13.99718 -13.99654 -10.01806 -10.01792 -10.01609 -9.97990 -9.97706 -9.97119 -9.93401 -9.92546 -9.91718 -9.19920 -9.18406 -7.02477 -7.01134 -7.01097 -7.00989 -6.99600 -6.99577 -0.95786 -0.90205 -0.88214 -0.84431 -0.81860 -0.80077 -0.79395 -0.79139 -0.75411 -0.69099 -0.68097 -0.61963 -0.61153 -0.57268 -0.56125 -0.53920 -0.52371 -0.49802 -0.49323 -0.45386 -0.44678 -0.43183 -0.43061 -0.42226 -0.41851 -0.40770 -0.39763 -0.38353 -0.35640 -0.34735 -0.34175 -0.33712 -0.31732 -0.31348 -0.29001 -0.28913 -0.27117 -0.25736 -0.23691 -0.22364 -0.22108 -0.21906 -0.21741 -0.19487 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6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22401 0.97481 1.00990 1.08818 0.93543 1.80234 1.78229 1.80278 0.22717 0.22895 0.22780 0.91930 0.66226 0.91848 0.95005 0.58048 0.98086 0.74383 1.22402 0.97459 1.01036 1.08818 0.92830 1.78408 1.80082 1.80262 0.22873 0.22743 0.22789 0.68606 0.89914 0.91559 0.60841 0.92335 0.98295 1.15906 0.83120 0.82039 0.73646 0.95735 1.00972 1.17521 0.07626 0.18594 0.45970 1.15965 0.83045 0.87661 0.72961 0.90211 1.10387 0.95532 -0.05878 0.32076 0.33806 1.15963 0.83045 0.87511 0.72927 1.02935 0.98117 0.95806 0.17619 0.08670 0.34569 1.15966 0.83046 0.87932 0.71646 1.07995 0.92506 0.95567 0.26286 -0.00926 0.33479 1.15906 0.83135 0.82384 0.72002 0.97384 0.98611 1.19671 0.18226 0.18575 0.52850 1.15907 0.83134 0.82401 0.71989 1.00343 0.95620 1.19686 0.18804 0.17998 0.52849 1.17434 0.81408 0.76350 0.27635 0.83175 0.93050 0.82383 -0.12965 -0.25006 0.18960 1.17444 0.81389 0.73637 0.74810 0.94325 0.73009 0.87099 0.11373 -0.04437 0.27065 1.17434 0.81406 0.75457 0.53813 0.95397 0.90488 0.76788 0.05790 0.08117 0.23693 1.17439 0.81431 0.78319 0.22337 0.86577 0.88540 0.79107 0.01857 0.14184 0.18774 1.17435 0.81407 0.75190 0.51246 0.92217 0.91747 0.78970 0.08784 0.03182 0.21721 1.17437 0.81408 0.75197 0.53272 0.90284 0.94548 0.77130 -0.04104 0.13990 0.23437 1.17447 0.81402 0.74737 0.64826 0.77462 0.92122 0.84593 -0.04303 -0.03002 0.25510 1.17445 0.81430 0.78612 0.21431 0.87543 0.87962 0.77251 0.10457 0.14086 0.18562 1.17445 0.81428 0.78783 0.20176 0.88726 0.86930 0.77065 0.21869 0.00168 0.18457 0.48134 0.18094 0.50202 0.17758 0.50723 0.21328 0.51123 0.23548 0.48781 0.17671 0.48793 0.17730 0.48866 0.18085 0.48776 0.17624 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 Cl Cl N N N N N N C C C C C C C C C H H H H H H H H -0.058930 -0.056374 -0.411285 -0.157657 -0.171622 -0.134973 -0.587444 -0.587308 0.575757 -0.357132 -0.283836 0.114368 -0.218992 -0.225988 -0.107952 0.052211 0.089530 0.337721 0.320404 0.279488 0.253292 0.335471 0.334767 0.330489 0.335997 0.00000 1.62261942e+00 4.74164623e-01 2.08949351e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1243 1.2052 0.0531 4.2971 -104.0366 -95.5558 -117.0268 0.8106 -0.0143 0.4289 1.5032 9.9839 -11.4871 0.8106 -0.0143 0.4289 317.8708 86.6359 13.5222 103.0829 -34.6143 4.4117 49.2223 9.8500 5.4702 0.7478 -6672.9590 -1562.3596 -124.2482 -93.1994 -33.6502 27.1828 -16.5577 -34.2742 -24.0132 -1248.4763 -1271.1269 -347.2291 0.0252 -9.6025 -9.1821 0 -1595.4065368 6.26E-9 6.857E-5 1.1175577,7.4228077,-8.5403654,0.6026803,-0.0106652,0.3188615 C01 [X(C9H8Cl2N6)] 1.6226194 0.4741646 0.0208949 @ 0.000039301 -0.000015584 -0.000021594 -0.000142838 0.000031761 0.000006340 -0.000103232 0.000109644 0.000092951 0.000035056 0.000092392 -0.000047450 0.000135269 -0.000048256 -0.000042887 -0.000062829 0.000002805 0.000004101 0.000066794 -0.000031831 -0.000011794 0.000022314 0.000055116 -0.000080675 0.000015068 0.000031665 0.000017076 0.000009287 -0.000244462 0.000057787 0.000037191 0.000001431 -0.000134572 0.000071639 -0.000030605 -0.000034850 0.000158773 0.000202810 -0.000019706 0.000089095 0.000011337 0.000006316 -0.000128911 -0.000058737 0.000003545 -0.000111978 0.000023471 -0.000024594 -0.000027557 -0.000072507 0.000074225 0.000028764 0.000009639 -0.000001860 -0.000033031 -0.000032194 0.000088228 -0.000017698 -0.000044294 -0.000001465 -0.000010016 0.000015605 -0.000017828 -0.000050518 -0.000024178 0.000015126 0.000010742 0.000072276 0.000008779 -0.000065073 -0.000026291 0.000040064 0.000034387 -0.000031013 0.000024740 263.04249999999985 AuxInfo=1/0/N:14,11,13,15,10,9,16,17,12,2,1,7,8,3,6,4,5/E:(7,8)(12,13)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.2,16.2,17.2/rA:25ClClNN2N2N2NNC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;s3;s1s9;s9;s3s4s5;s10;s11;s2s13s14;s4s6s7;s5s6s8;s3;s11;s13;s14;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000244081 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H8Cl2N6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 263.04249999999985 0 1 AuxInfo=1/0/N:14,11,13,15,10,9,16,17,12,2,1,7,8,3,6,4,5/E:(7,8)(12,13)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.2,16.2,17.2/rA:25ClClNN2N2N2NNC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;s3;s1s9;s9;s3s4s5;s10;s11;s2s13s14;s4s6s7;s5s6s8;s3;s11;s13;s14;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24582.inp" -scrdir="/scratch/" chk=000244081-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 000244081 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 35 35 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 3 3 2 2 2 2 2 2 0 0 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 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| 0.000244 0.000069 0.015973 0.004716 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.526480e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1312.8811101127 202 464 202 69 69 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 0 263.04249999999985 AuxInfo=1/0/N:14,11,13,15,10,9,16,17,12,2,1,7,8,3,6,4,5/E:(7,8)(12,13)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.2,16.2,17.2/rA:25ClClNN2N2N2NNC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;s3;s1s9;s9;s3s4s5;s10;s11;s2s13s14;s4s6s7;s5s6s8;s3;s11;s13;s14;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.554263 0.000000 3.021109 6.066480 0.000000 4.788356 8.326303 2.304603 0.000000 5.398875 7.051600 2.398213 2.439430 0.000000 7.023733 9.488031 4.129778 2.443121 2.448669 0.000000 6.922728 10.637510 4.644720 2.340177 4.113683 2.341478 0.000000 7.740198 8.698565 4.735605 4.105680 2.341491 2.337601 4.677328 0.000000 2.818211 4.662754 1.405392 3.677178 3.017887 5.201733 6.008094 5.259392 0.000000 1.834053 4.087968 2.437869 4.701585 4.428358 6.511934 7.029542 6.684676 1.425298 0.000000 4.126598 4.114625 2.500487 4.458366 2.939316 5.373654 6.670755 4.793193 1.424239 2.428521 0.000000 4.356404 7.093373 1.388348 1.374064 1.365837 2.743825 3.561098 3.552501 2.542333 3.781683 3.119282 0.000000 2.780734 2.788934 3.745603 6.043865 5.435966 7.687246 8.382075 7.546669 2.486677 1.403388 2.837213 5.015079 0.000000 4.631725 2.801768 3.776755 5.850153 4.288204 6.736068 8.078678 5.911370 2.466947 2.797815 1.408784 4.523626 2.454871 0.000000 4.090308 1.822413 4.244318 6.506777 5.354016 7.760606 8.823752 7.190997 2.840343 2.408742 2.434164 5.291201 1.408248 1.407006 0.000000 6.158703 9.396182 3.543082 1.370950 2.743826 1.375164 1.369858 3.556973 4.833169 5.978612 5.367008 2.307511 7.277257 6.775215 7.598017 0.000000 6.623056 8.360044 3.604306 2.735517 1.379827 1.368024 3.553978 1.370179 4.385631 5.783708 4.270510 2.302820 6.815641 5.569126 6.701033 2.301414 0.000000 2.462904 6.553242 1.026048 2.339473 3.265105 4.578172 4.569280 5.553368 2.078057 2.574726 3.390080 2.016505 3.976689 4.544982 4.761872 3.704999 4.318429 0.000000 4.974175 4.988629 2.722944 4.187516 2.187354 4.619957 6.209884 3.757240 2.156534 3.410449 1.091486 2.816757 3.928459 2.186985 3.434126 4.853684 3.397932 3.733539 0.000000 2.897587 2.931992 4.611983 6.866950 6.469731 8.657473 9.184876 8.619617 3.471673 2.174303 3.929416 5.943772 1.092229 3.449030 2.186101 8.152716 7.846277 4.659384 5.020592 0.000000 5.725217 2.935691 4.668160 6.576875 4.711794 7.130531 8.704776 5.953305 3.454895 3.891347 2.172741 5.211381 3.443408 1.093538 2.175057 7.360685 5.862098 5.514921 2.525827 4.351400 0.000000 6.609107 10.788087 4.722168 2.516111 4.693721 3.266379 1.016469 5.574726 6.125425 6.980028 6.974440 3.875480 8.370207 8.364124 8.965709 2.066295 4.364159 4.423437 6.658884 9.081819 9.086778 0.000000 7.926712 11.461037 5.550009 3.263555 4.694132 2.513275 1.016449 4.772063 6.878862 7.964338 7.425497 4.369512 9.295586 8.832249 9.660632 2.065275 3.865829 5.549199 6.860511 10.130463 9.382301 1.774916 0.000000 7.756712 8.057272 4.846101 4.687153 2.515527 3.262875 5.575179 1.016190 5.094373 6.499799 4.370115 3.866001 7.197903 5.323120 6.670526 4.367317 2.069108 5.767522 3.283291 8.287697 5.215081 6.424004 5.745176 0.000000 8.645673 9.700592 5.626045 4.686370 3.266283 2.510012 4.772386 1.016561 6.240051 7.663796 5.809549 4.362812 8.554964 6.919550 8.206475 3.869814 2.064024 6.379314 4.772412 9.624375 6.924670 5.745340 4.648133 1.773810 0.000000 C9H8Cl2N6 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 0 263.04249999999985 AuxInfo=1/0/N:14,11,13,15,10,9,16,17,12,2,1,7,8,3,6,4,5/E:(7,8)(12,13)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.2,16.2,17.2/rA:25ClClNN2N2N2NNC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;s3;s1s9;s9;s3s4s5;s10;s11;s2s13s14;s4s6s7;s5s6s8;s3;s11;s13;s14;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.6962223 0.1779096 0.1417005 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= 8001 NPrTT= 40282 LenC2= 6770 LenP2D= 21884. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 5.23D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 193 193 193 193 193 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1595.10694154161 -1595.13536429222 -0.028422750618 -1595.38091667963 -0.245552387400 -1595.36273305477 0.018183624859 -1595.40342319695 -0.040690142185 -1595.40631170752 -0.002888510571 -1595.40643300521 -0.000121297693 -1595.40645834788 -0.000025342665 -1595.40646030308 -0.000001955204 -1595.40653184545 -0.000071542362 -1595.40653205881 -0.000000213363 -1595.40653193057 0.000000128238 -1595.40653214066 -0.000000210088 -1595.40653214390 -0.000000003241 -1595.40653214458 -0.000000000681 -1595.40653214462 -0.000000000035 -1595.40653214458 0.000000000032 -1595.40653214 17 1.589764450823e+03 -6.386108519978e+03 1.888056426898e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523132. IVT= 143764 IEndB= 143764 NGot= 939524096 MDV= 729183577 LenX= 729183577 LenY= 729142332 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= 20503 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= 939523640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214387063. 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= 20503 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= 1.18D-14 1.28D-09 XBig12= 6.29D+02 1.92D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.18D-14 1.28D-09 XBig12= 1.03D+02 1.97D+00. 75 vectors produced by pass 2 Test12= 1.18D-14 1.28D-09 XBig12= 8.38D-01 1.44D-01. 75 vectors produced by pass 3 Test12= 1.18D-14 1.28D-09 XBig12= 1.34D-03 5.04D-03. 69 vectors produced by pass 4 Test12= 1.18D-14 1.28D-09 XBig12= 3.72D-07 5.29D-05. 18 vectors produced by pass 5 Test12= 1.18D-14 1.28D-09 XBig12= 4.83D-11 7.41D-07. 2 vectors produced by pass 6 Test12= 1.18D-14 1.28D-09 XBig12= 8.47D-15 8.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 389 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 285.757 -14.808 187.734 -0.030 0.057 60.829 485.029 -38.027 396.441 -0.067 0.118 89.006 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1336.700S 2018-01-19T20:59:24.000+01:00 -100.72026 -100.70506 -14.04817 -14.02744 -14.02501 -14.00021 -13.99718 -13.99654 -10.01806 -10.01792 -10.01609 -9.97990 -9.97706 -9.97118 -9.93401 -9.92546 -9.91718 -9.19920 -9.18406 -7.02477 -7.01134 -7.01097 -7.00989 -6.99600 -6.99577 -0.95786 -0.90205 -0.88214 -0.84431 -0.81860 -0.80077 -0.79395 -0.79139 -0.75411 -0.69099 -0.68097 -0.61963 -0.61153 -0.57268 -0.56125 -0.53920 -0.52371 -0.49802 -0.49323 -0.45386 -0.44678 -0.43183 -0.43061 -0.42226 -0.41851 -0.40770 -0.39763 -0.38353 -0.35640 -0.34735 -0.34175 -0.33712 -0.31732 -0.31348 -0.29001 -0.28913 -0.27117 -0.25736 -0.23691 -0.22364 -0.22108 -0.21906 -0.21741 -0.19487 -0.06389 -0.05633 -0.04312 -0.03952 -0.01938 -0.00068 0.05861 0.06407 0.07652 0.08415 0.09265 0.10149 0.10903 0.11974 0.13402 0.15007 0.16062 0.16500 0.17126 0.17300 0.20419 0.21364 0.22707 0.23029 0.23785 0.26058 0.26299 0.26352 0.27602 0.28256 0.29526 0.31293 0.31473 0.32461 0.32760 0.33440 0.34360 0.34480 0.34942 0.35777 0.36371 0.36848 0.38338 0.38377 0.39284 0.40330 0.40867 0.41516 0.42056 0.43697 0.44355 0.45909 0.47244 0.47462 0.49748 0.50209 0.50913 0.53086 0.53570 0.55124 0.56628 0.56849 0.58657 0.59055 0.60136 0.61378 0.62795 0.64502 0.65074 0.68187 0.68530 0.69808 0.70186 0.72333 0.72405 0.74460 0.75566 0.77422 0.78991 0.80206 0.82576 0.84132 0.86655 0.87885 0.89023 0.91171 0.92134 0.92384 0.93584 0.96271 0.99777 1.02191 1.02711 1.05488 1.08565 1.11993 1.13209 1.19028 1.24047 1.26172 1.27482 1.33557 1.34057 1.36429 1.42634 1.45300 1.47503 1.50929 5.85995 5.87524 5.89466 5.90304 5.90776 5.92349 8.78498 8.85773 22.25018 22.41467 22.44426 22.44947 22.51566 22.56548 22.62830 22.67544 22.76355 31.44159 31.45078 31.47724 31.51589 31.53412 31.55632 217.68093 217.76890 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 Cl Cl N N N N N N C C C C C C C C C H H H H H H H H -0.058931 -0.056375 -0.411290 -0.157645 -0.171621 -0.134967 -0.587444 -0.587315 0.575768 -0.357128 -0.283850 0.114362 -0.218995 -0.225993 -0.107950 0.052210 0.089527 0.337722 0.320406 0.279490 0.253294 0.335471 0.334767 0.330490 0.335998 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 17 Cl Cl N N N N N N C C C C C C C C C -0.058931 -0.056375 -0.073569 -0.157645 -0.171621 -0.134967 0.082795 0.079172 0.575768 -0.357128 0.036556 0.114362 0.060495 0.027302 -0.107950 0.052210 0.089527 0.00000 -1.62475225e+00 -4.67269141e-01 -3.46000159e-03 2.85757452e+02 -1.48079200e+01 1.87734060e+02 -3.03175784e-02 5.73506069e-02 6.08286730e+01 -6.9055 -3.9686 -0.0020 -0.0018 0.0021 2.9196 30.4078 42.3289 76.2722 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 30.3987 42.3067 76.2719 113.8403 165.3258 166.2097 185.9133 191.4831 191.8079 220.6430 235.8251 322.4124 346.0193 363.3999 394.9192 440.8459 447.5365 476.1110 487.3899 488.7016 541.4837 543.3840 545.4608 556.3241 592.5379 644.8382 675.3703 705.0934 713.4266 717.9337 734.1614 748.6558 797.8166 832.9026 838.3878 855.1359 901.7798 937.1844 983.5946 1015.1948 1016.7187 1079.3606 1116.9346 1128.2171 1143.5165 1229.9405 1269.4891 1296.9647 1335.6928 1385.0785 1396.2516 1431.3277 1463.5960 1494.0247 1498.2716 1532.9928 1545.3960 1574.6481 1600.1073 1608.8980 1639.0828 3165.3594 3180.7113 3185.6493 3486.9549 3557.6966 3559.7574 3717.5348 3718.3303 6.7656 7.1408 8.1223 7.4269 6.0500 17.3429 6.3637 8.7835 7.9352 6.2229 8.5196 2.9515 6.5948 8.0713 6.9962 3.5098 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