Gaussian 09 GINC-KIMIK2027 CBGUSER 000267680 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 140.1017 0 1 AuxInfo=1/0/N:9,7,11,5,8,6,10,4,1,2,3/CRV:3.3,5.3,6.3,7.3,10.2,11.2/rA:21NN2N2NCC3CC3CC3C3HHHHHHHHHH/rB:;;;s1;s2s5;s1;s6s7;s5;s3s4s8;s2s3;s5;s7;s7;s1;s9;s9;s9;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15513.inp" -scrdir="/scratch/" chk=000267680.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 000267680 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 1 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 (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 1 1 1 2 2 3 3 4 4 4 5 5 5 6 7 7 7 8 9 9 9 11 5 7 15 6 11 10 11 10 20 21 6 9 12 8 8 13 14 10 16 17 18 19 1.512 1.5115 1.0247 1.3488 1.3785 1.3924 1.3538 1.389 1.0054 1.0118 1.5243 1.5225 1.1247 1.4159 1.4996 1.1055 1.1146 1.4051 1.0968 1.1015 1.0959 1.1026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 6 10 10 10 20 1 1 1 6 6 9 2 2 5 1 1 1 8 8 13 6 6 7 5 5 5 16 16 17 3 3 4 2 2 3 1 1 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 7 15 15 11 11 20 21 21 6 9 12 9 12 12 5 8 8 8 13 14 13 14 14 7 10 10 16 17 18 17 18 18 4 8 8 3 19 19 108.224 110.1746 109.7543 115.1497 117.7849 118.9423 118.2243 115.918 104.8286 113.3959 106.4083 112.6551 108.9736 110.2317 126.4286 123.5621 110.0064 105.8887 111.9523 107.0872 113.0786 110.951 107.7538 109.9614 117.7426 132.2569 111.4721 110.2909 112.6669 107.497 108.0715 106.5877 116.6262 119.6123 123.6839 126.125 116.6918 117.1819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D53 7 7 7 15 15 15 5 5 5 15 15 15 11 11 6 6 11 11 10 10 20 20 21 21 1 1 9 9 12 12 1 1 1 6 6 6 12 12 12 2 2 5 5 1 1 13 13 14 14 6 6 7 7 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 5 5 5 5 5 5 7 7 7 7 7 7 6 6 11 11 10 10 11 11 10 10 10 10 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 8 10 10 10 10 6 9 12 6 9 12 8 13 14 8 13 14 5 8 3 19 4 8 2 19 3 8 3 8 2 8 2 8 2 8 16 17 18 16 17 18 16 17 18 7 10 7 10 6 10 6 10 6 10 3 4 3 4 9.8301 133.1074 -105.5469 -110.1744 13.1029 134.4485 -10.4909 -134.1433 107.9622 109.7766 -13.8757 -131.7703 179.5296 0.2111 0.1776 179.7452 -175.0669 1.8481 -1.2163 179.218 -161.1818 22.0415 -11.4497 171.7736 175.0551 -5.5492 51.3024 -129.3019 -71.3652 108.0305 61.4547 -179.2121 -60.2482 -179.6797 -60.3465 58.6174 -57.7206 61.6126 -179.4234 178.464 0.4606 -0.9524 -178.9559 7.0903 -175.2974 130.0319 -52.3558 -108.7657 68.8466 -1.5044 175.1812 -178.9686 -2.283 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 126 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 21 21 21 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= 3741 NPrTT= 19176 LenC2= 3608 LenP2D= 13012. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.40D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00466 0.00689 0.01004 0.01182 0.01466 0.01825 0.01967 0.02138 0.02258 0.02372 0.03758 0.04516 0.05029 0.05592 0.05654 0.05774 0.06926 0.07038 0.07936 0.08650 0.10415 0.13819 0.15166 0.16001 0.16006 0.16041 0.16076 0.16239 0.20820 0.22831 0.23897 0.24316 0.25112 0.25260 0.27879 0.29339 0.30209 0.31013 0.31544 0.31798 0.32300 0.33148 0.33472 0.33637 0.34092 0.35369 0.39365 0.41924 0.43468 0.44666 0.45912 0.47910 0.48511 0.51514 0.51789 0.53368 RFO step: Lambda=-2.60107908D-07. 1 2 3 0.00194776 0.00000362 0.00000000 0.00000403 0.00000253 0.00000253 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 D53 2.84767 2.84492 1.94748 2.58335 2.59030 2.61076 2.56949 2.60588 1.91940 1.92456 2.89049 2.90434 2.09793 2.65876 2.87754 2.09301 2.09714 2.68506 2.08694 2.08437 2.09137 2.06859 1.89201 1.91101 1.92586 1.98308 2.04786 2.12865 2.05784 2.09653 1.81245 1.96952 1.90253 1.99484 1.88732 1.89352 2.18998 2.17369 1.91934 1.82036 1.92773 1.92457 1.98547 1.93508 1.87116 1.91507 2.04268 2.32486 1.93206 1.91285 1.93662 1.90112 1.89957 1.88055 2.02984 2.09379 2.15953 2.22482 2.03372 2.02464 0.32845 2.49807 -1.68016 -1.77341 0.39621 2.50117 -0.33173 -2.47153 1.74666 1.76087 -0.37893 -2.44392 3.13250 0.01316 -0.01857 3.12523 -3.12303 0.02476 -0.00011 3.13928 3.12435 -0.02370 0.00246 3.13760 2.96078 -0.20031 0.80764 -2.35345 -1.30302 1.81907 1.09430 -3.09150 -1.01676 -3.12301 -1.02563 1.04912 -1.01579 1.08160 -3.12685 3.11935 0.00924 -0.00296 -3.11308 0.20561 -2.97446 2.30713 -0.87293 -1.86563 1.23749 -0.02887 3.11940 -3.12981 0.01846 -0.00002 -0.00008 -0.00002 0.00016 -0.00009 -0.00005 0.00010 -0.00004 -0.00007 -0.00005 0.00000 -0.00002 0.00003 -0.00008 0.00009 -0.00003 0.00001 0.00006 -0.00002 -0.00002 -0.00002 0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00003 0.00000 0.00003 0.00004 -0.00002 -0.00001 0.00001 -0.00003 0.00001 -0.00005 0.00000 0.00005 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00000 0.00003 0.00000 -0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00004 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00001 -0.00009 0.00008 0.00020 0.00047 0.00000 -0.00014 0.00009 -0.00005 -0.00002 0.00008 0.00019 0.00030 -0.00007 -0.00021 0.00039 -0.00002 -0.00016 0.00026 -0.00005 -0.00007 0.00006 0.00000 -0.00065 -0.00070 -0.00062 -0.00027 0.00009 0.00028 -0.00055 0.00036 -0.00007 -0.00021 -0.00011 0.00054 -0.00016 -0.00002 -0.00010 0.00019 -0.00010 -0.00009 -0.00021 -0.00007 0.00043 -0.00018 0.00010 -0.00030 -0.00007 0.00035 -0.00042 -0.00007 -0.00021 0.00047 0.00010 0.00016 -0.00011 -0.00003 0.00015 0.00009 -0.00001 -0.00008 0.00289 0.00338 0.00315 0.00443 0.00492 0.00469 -0.00296 -0.00331 -0.00326 -0.00456 -0.00491 -0.00486 -0.00054 -0.00003 0.00026 -0.00012 0.00096 -0.00005 -0.00022 0.00016 0.00346 0.00452 -0.00057 0.00049 -0.00133 -0.00177 -0.00134 -0.00178 -0.00155 -0.00199 -0.00001 0.00026 0.00029 0.00013 0.00040 0.00043 0.00027 0.00054 0.00057 -0.00053 -0.00020 -0.00009 0.00024 0.00191 0.00149 0.00183 0.00142 0.00213 0.00172 0.00024 -0.00085 0.00068 -0.00041 0.00014 -0.00017 -0.00003 0.00001 -0.00017 -0.00002 0.00012 -0.00006 -0.00010 -0.00013 -0.00006 -0.00034 0.00011 -0.00001 0.00020 -0.00014 0.00010 -0.00004 -0.00002 -0.00001 -0.00007 0.00002 -0.00030 0.00001 -0.00020 0.00008 0.00000 -0.00020 0.00025 -0.00003 0.00017 0.00006 -0.00019 0.00008 -0.00014 0.00000 0.00007 -0.00005 -0.00001 0.00019 -0.00008 -0.00027 0.00032 -0.00027 0.00009 -0.00020 0.00003 0.00015 0.00009 0.00004 0.00005 -0.00006 -0.00002 -0.00010 0.00017 -0.00001 -0.00016 -0.00004 0.00009 -0.00005 0.00020 0.00045 0.00036 0.00062 0.00087 0.00077 -0.00052 -0.00097 -0.00086 -0.00080 -0.00125 -0.00115 -0.00006 -0.00032 0.00035 0.00056 0.00013 -0.00011 -0.00014 -0.00035 0.00067 0.00092 -0.00037 -0.00012 -0.00003 0.00020 -0.00027 -0.00004 -0.00022 0.00001 -0.00017 -0.00016 -0.00024 0.00016 0.00016 0.00009 0.00003 0.00003 -0.00004 -0.00033 0.00011 -0.00056 -0.00012 0.00070 0.00016 0.00091 0.00036 0.00105 0.00050 0.00012 -0.00014 0.00070 0.00044 0.00005 -0.00008 0.00017 0.00048 -0.00017 -0.00016 0.00022 -0.00011 -0.00012 -0.00005 0.00014 -0.00005 0.00005 -0.00022 0.00058 -0.00016 -0.00006 0.00022 -0.00007 -0.00008 -0.00001 0.00003 -0.00094 -0.00068 -0.00081 -0.00018 0.00009 0.00007 -0.00031 0.00032 0.00010 -0.00015 -0.00029 0.00062 -0.00030 -0.00002 -0.00003 0.00013 -0.00010 0.00010 -0.00029 -0.00034 0.00075 -0.00045 0.00019 -0.00050 -0.00004 0.00051 -0.00034 -0.00003 -0.00016 0.00041 0.00008 0.00006 0.00006 -0.00004 -0.00002 0.00005 0.00008 -0.00013 0.00309 0.00383 0.00351 0.00505 0.00579 0.00547 -0.00347 -0.00427 -0.00412 -0.00537 -0.00616 -0.00601 -0.00059 -0.00036 0.00060 0.00043 0.00109 -0.00017 -0.00035 -0.00018 0.00414 0.00544 -0.00094 0.00037 -0.00136 -0.00156 -0.00161 -0.00181 -0.00177 -0.00198 -0.00018 0.00009 0.00005 0.00028 0.00056 0.00052 0.00030 0.00057 0.00053 -0.00085 -0.00009 -0.00065 0.00012 0.00261 0.00165 0.00273 0.00178 0.00317 0.00222 0.00036 -0.00099 0.00138 0.00003 2.84772 2.84483 1.94765 2.58383 2.59013 2.61060 2.56971 2.60577 1.91928 1.92451 2.89063 2.90429 2.09798 2.65854 2.87813 2.09285 2.09708 2.68528 2.08687 2.08430 2.09135 2.06862 1.89107 1.91034 1.92504 1.98289 2.04795 2.12872 2.05753 2.09685 1.81255 1.96937 1.90223 1.99546 1.88702 1.89351 2.18994 2.17383 1.91924 1.82046 1.92744 1.92423 1.98622 1.93463 1.87134 1.91458 2.04264 2.32537 1.93172 1.91282 1.93646 1.90153 1.89964 1.88061 2.02990 2.09375 2.15952 2.22487 2.03380 2.02451 0.33154 2.50190 -1.67665 -1.76836 0.40200 2.50663 -0.33521 -2.47580 1.74254 1.75550 -0.38509 -2.44993 3.13191 0.01280 -0.01796 3.12567 -3.12194 0.02459 -0.00047 3.13910 3.12848 -0.01826 0.00152 3.13796 2.95943 -0.20187 0.80604 -2.35526 -1.30479 1.81710 1.09411 -3.09141 -1.01671 -3.12273 -1.02507 1.04963 -1.01550 1.08217 -3.12632 3.11850 0.00915 -0.00361 -3.11296 0.20821 -2.97281 2.30987 -0.87115 -1.86246 1.23971 -0.02851 3.11841 -3.12843 0.01849 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000159 0.000031 0.008435 0.001948 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.970114e-07 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 1 1 1 2 2 3 3 4 4 4 5 5 5 6 7 7 7 8 9 9 9 11 5 7 15 6 11 10 11 10 20 21 6 9 12 8 8 13 14 10 16 17 18 19 1.5069 1.5055 1.0306 1.367 1.3707 1.3816 1.3597 1.379 1.0157 1.0184 1.5296 1.5369 1.1102 1.407 1.5227 1.1076 1.1098 1.4209 1.1044 1.103 1.1067 1.0947 -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 = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 5 5 7 6 10 10 10 20 1 1 1 6 6 9 2 2 5 1 1 1 8 8 13 6 6 7 5 5 5 16 16 17 3 3 4 2 2 3 1 1 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 7 15 15 11 11 20 21 21 6 9 12 9 12 12 5 8 8 8 13 14 13 14 14 7 10 10 16 17 18 17 18 18 4 8 8 3 19 19 108.4044 109.493 110.3434 113.6219 117.334 121.9624 117.9056 120.1223 103.846 112.8451 109.0069 114.2961 108.1352 108.491 125.4765 124.5434 109.97 104.2992 110.4508 110.2697 113.7591 110.8722 107.2093 109.7257 117.0371 133.2046 110.6988 109.5984 110.9601 108.9264 108.8372 107.7473 116.3015 119.9653 123.7321 127.4729 116.5238 116.0032 -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 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 7 7 7 15 15 15 5 5 5 15 15 15 11 11 6 6 11 11 10 10 20 20 21 21 1 1 9 9 12 12 1 1 1 6 6 6 12 12 12 2 2 5 5 1 1 13 13 14 14 6 6 7 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 5 5 5 5 5 5 7 7 7 7 7 7 6 6 11 11 10 10 11 11 10 10 10 10 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 8 10 10 10 6 9 12 6 9 12 8 13 14 8 13 14 5 8 3 19 4 8 2 19 3 8 3 8 2 8 2 8 2 8 16 17 18 16 17 18 16 17 18 7 10 7 10 6 10 6 10 6 10 3 4 3 18.8187 143.1289 -96.2663 -101.6087 22.7014 143.3062 -19.0069 -141.6081 100.0762 100.8904 -21.7109 -140.0266 179.4791 0.7537 -1.0637 179.0626 -178.9364 1.4185 -0.0065 179.8678 179.0119 -1.3578 0.1408 179.7711 169.6403 -11.4768 46.2745 -134.8426 -74.6577 104.2252 62.6985 -177.13 -58.256 -178.9356 -58.764 60.1099 -58.2006 61.9709 -179.1552 178.7259 0.5295 -0.1697 -178.3661 11.7803 -170.4239 132.1889 -50.0153 -106.8928 70.903 -1.6543 178.7283 -179.3247 -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|-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 0 140.1017 AuxInfo=1/0/N:9,7,11,5,8,6,10,4,1,2,3/CRV:3.3,5.3,6.3,7.3,10.2,11.2/rA:21NN2N2NCC3CC3CC3C3HHHHHHHHHH/rB:;;;s1;s2s5;s1;s6s7;s5;s3s4s8;s2s3;s5;s7;s7;s1;s9;s9;s9;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.718968 0.000000 4.751060 2.435865 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4.430790 5.531747 2.755399 3.037423 4.827118 7.015103 6.828318 6.174498 5.351665 0.000000 5.587304 4.733951 2.490886 1.018432 5.756870 4.473774 4.242852 3.365627 6.892589 2.062357 3.844324 6.254317 4.226042 4.421106 5.977807 7.801651 7.213258 6.764431 4.498296 1.762699 0.000000 1.9013454 0.9862431 0.6732369 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= 129 129 129 129 129 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3741 NPrTT= 19176 LenC2= 3606 LenP2D= 12989. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.43D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 129 129 129 129 129 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -490.928002463271 -490.970988192519 -0.042985729249 -491.084630806230 -0.113642613710 -491.086924838355 -0.002294032125 -491.094602101670 -0.007677263315 -491.096010960092 -0.001408858422 -491.096070464658 -0.000059504566 -491.096076838235 -0.000006373576 -491.096077620461 -0.000000782227 -491.096169033729 -0.000091413268 -491.096169307052 -0.000000273322 -491.096169248946 0.000000058106 -491.096169391292 -0.000000142346 -491.096169394803 -0.000000003510 -491.096169395054 -0.000000000252 -491.096169395098 -0.000000000043 -491.096169395092 0.000000000006 -491.096169395 17 4.888842620941e+02 -2.350706459403e+03 7.670733423562e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 939524096 MDV= 903196375 LenX= 903196375 LenY= 903179034 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.05250866e-01 -1.28717337e+00 8.55129012e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.008028463 0.004217773 0.005795221 -0.003321888 0.016333755 -0.002044255 -0.003647925 -0.006661143 -0.000866321 0.005717210 0.008216964 0.005003548 0.001118871 -0.003400660 -0.013678006 -0.005888995 -0.014390873 0.001922189 0.005419274 -0.011487829 -0.012155180 0.009299630 0.005988177 -0.000081816 0.006756018 0.008264892 -0.001217043 -0.013297997 0.008983750 -0.003170773 0.007121010 -0.001067092 0.001006890 -0.002291023 0.004010991 0.009136337 0.001412061 -0.002134690 0.001194152 -0.004429141 -0.000707555 0.004059333 0.003818185 0.000014046 0.003928333 0.005070647 -0.002559339 -0.001360136 -0.001137115 0.001393004 -0.001726569 -0.003793088 -0.003158868 0.005783913 0.001841209 -0.005454624 0.000339862 0.005377684 -0.012394060 -0.000396549 -0.007116164 0.005993382 -0.001473130 0.016333755 0.006269638 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -491.100576414633 -491.100613645858 -0.000037231226 -491.100612899298 0.000000746561 -491.100614058666 -0.000001159369 -491.100614123604 -0.000000064938 -491.100614148401 -0.000000024796 -491.100614149043 -0.000000000642 -491.100614149158 -0.000000000116 -491.100614149177 -0.000000000019 -491.100614149182 -0.000000000005 -491.100614149 10 4.887854661681e+02 -2.348259793867e+03 7.659480623578e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 939524096 MDV= 903196375 LenX= 903196375 LenY= 903179034 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -14.027253 -13.998658 -13.993519 -13.987938 -9.994239 -9.957399 -9.943788 -9.940088 -9.935383 -9.918966 -9.887826 -0.910053 -0.858151 -0.842758 -0.790447 -0.713641 -0.689935 -0.615830 -0.603570 -0.571222 -0.539548 -0.508384 -0.480191 -0.449162 -0.431658 -0.410968 -0.393634 -0.391102 -0.380729 -0.374490 -0.355586 -0.334876 -0.321791 -0.311719 -0.304416 -0.248241 -0.239604 -0.205969 -0.199086 -0.179377 -0.055445 -0.045259 0.038667 0.059652 0.078070 0.095075 0.101375 0.112594 0.122293 0.129163 0.145598 0.160341 0.164402 0.169609 0.186940 0.189062 0.197047 0.212107 0.216127 0.216483 0.235255 0.253411 0.255940 0.260392 0.277058 0.292987 0.298905 0.308906 0.320786 0.345819 0.356892 0.359571 0.372349 0.380294 0.382859 0.404722 0.423795 0.427783 0.431386 0.441655 0.470445 0.493791 0.506004 0.533697 0.544549 0.564975 0.578671 0.591348 0.615346 0.643263 0.673146 0.682513 0.703529 0.720514 0.733041 0.785971 0.823952 0.831701 0.864215 0.905845 0.922305 0.936048 0.942740 0.989423 1.024775 1.044119 1.077938 1.096069 1.102497 1.114042 1.136493 1.165115 1.207188 1.249571 1.308763 1.318491 1.450313 1.483520 1.562849 22.348409 22.484830 22.550709 22.596047 22.613080 22.652229 22.749125 31.446894 31.502526 31.539579 31.549964 22.046131 22.046075 22.045924 22.049428 15.956716 15.955811 15.953157 15.958234 15.958649 15.952045 15.956600 1.794234 1.885646 1.722117 2.121189 1.762915 1.538398 1.614263 1.625340 1.604524 1.496669 1.391922 1.503842 1.435114 1.294286 1.368829 1.192243 1.325393 1.354996 1.332741 1.237322 1.304052 1.316178 1.317011 1.350558 1.466898 1.917352 1.610025 1.878311 1.751592 1.683563 1.811840 1.294981 1.207987 1.960109 1.353612 1.336623 1.358864 1.217503 1.467469 1.485115 1.451923 1.272520 1.198972 1.670966 1.238804 1.376419 1.323209 1.600808 1.500890 1.607404 1.344139 1.173888 1.669969 1.212522 1.791591 1.468769 1.961523 1.673752 1.576868 1.737316 2.110818 2.059265 2.324819 1.817193 2.319450 2.357159 2.048574 2.034927 2.535641 2.092996 1.831492 1.985966 1.987960 2.609926 2.442754 3.205826 2.035564 2.175260 2.653024 2.094066 2.126079 2.184173 2.195556 2.390591 2.580357 2.418411 2.631192 2.689417 2.939515 2.940446 2.775789 3.067232 2.830590 2.959421 2.826833 2.666105 2.649975 2.612238 2.609862 2.865718 2.842404 2.858301 2.740296 3.508940 2.797642 4.004815 3.986860 3.604418 57.411057 57.398604 57.410985 57.397860 57.401168 57.384617 57.393315 80.071527 80.072604 80.072208 80.069415 4.887854661681D+02 PT909.300S Fri Mar 2 07:52:09 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 N N N N C C C C C C C H H H H H H H H H H -0.305339 -0.032664 -0.062702 -0.601169 -0.161297 0.049324 -0.533296 0.104907 -0.737136 0.110327 -0.376052 0.244369 0.211051 0.240864 0.268720 0.234408 0.255259 0.214536 0.241619 0.307716 0.326551 0.00000 -9.95740 -9.94379 -9.94009 -9.93538 -9.91897 -9.88783 -0.91005 -0.85815 -0.84276 -0.79045 -0.71364 -0.68993 -0.61583 -0.60357 -0.57122 -0.53955 -0.50838 -0.48019 -0.44916 -0.43166 -0.41097 -0.39363 -0.39110 -0.38073 -0.37449 -0.35559 -0.33488 -0.32179 -0.31172 -0.30442 -0.24824 -0.23960 -0.20597 -0.19909 -0.17938 -0.05544 -0.04526 0.03867 0.05965 0.07807 0.09507 0.10137 0.11259 0.12229 0.12916 0.14560 0.16034 0.16440 0.16961 0.18694 0.18906 0.19705 0.21211 0.21613 0.21648 0.23526 0.25341 0.25594 0.26039 0.27706 0.29299 0.29890 0.30891 0.32079 0.34582 0.35689 0.35957 0.37235 0.38029 0.38286 0.40472 0.42379 0.42778 0.43139 0.44165 0.47045 0.49379 0.50600 0.53370 0.54455 0.56497 0.57867 0.59135 0.61535 0.64326 0.67315 0.68251 0.70353 0.72051 0.73304 0.78597 0.82395 0.83170 0.86422 0.90584 0.92230 0.93605 0.94274 0.98942 1.02477 1.04412 1.07794 1.09607 1.10250 1.11404 1.13649 1.16512 1.20719 1.24957 1.30876 1.31849 1.45031 1.48352 1.56285 22.34841 22.48483 22.55071 22.59605 22.61308 22.65223 22.74913 31.44689 31.50253 31.53958 31.54996 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 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 -14.02725 -13.99866 -13.99352 -13.98794 -9.99424 -9.95740 -9.94379 -9.94009 -9.93538 -9.91897 -9.88783 -0.91005 -0.85815 -0.84276 -0.79045 -0.71364 -0.68993 -0.61583 -0.60357 -0.57122 -0.53955 -0.50838 -0.48019 -0.44916 -0.43166 -0.41097 -0.39363 -0.39110 -0.38073 -0.37449 -0.35559 -0.33488 -0.32179 -0.31172 -0.30442 -0.24824 -0.23960 -0.20597 -0.19909 -0.17938 -0.05544 -0.04526 0.03867 0.05965 0.07807 0.09507 0.10137 0.11259 0.12229 0.12916 0.14560 0.16034 0.16440 0.16961 0.18694 0.18906 0.19705 0.21211 0.21613 0.21648 0.23526 0.25341 0.25594 0.26039 0.27706 0.29299 0.29890 0.30891 0.32079 0.34582 0.35689 0.35957 0.37235 0.38029 0.38286 0.40472 0.42379 0.42778 0.43139 0.44165 0.47045 0.49379 0.50600 0.53370 0.54455 0.56497 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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 1 N 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.15947 0.83088 0.84316 0.77017 0.99528 0.96010 1.05363 0.25542 0.19491 0.23442 1.15979 0.83027 0.88883 0.75697 0.98925 1.06471 0.86674 0.02226 0.17103 0.28950 1.15974 0.83037 0.88581 0.73275 1.13695 0.91379 0.88306 0.29853 -0.08392 0.31068 1.15906 0.83135 0.81943 0.73617 0.98150 0.97165 1.20042 0.21513 0.17604 0.53861 1.17437 0.81408 0.73273 0.58256 0.87979 0.78218 0.93083 0.05144 0.02825 0.19112 1.17446 0.81383 0.76946 0.40034 0.92372 0.88678 0.73934 -0.04705 0.06643 0.22245 1.17431 0.81421 0.72886 0.67601 0.78594 0.90257 0.95095 0.11074 0.13308 0.25246 1.17428 0.81392 0.74842 0.38270 0.90030 0.90537 0.82181 -0.05048 -0.02834 0.23405 1.17423 0.81434 0.72608 0.69426 0.89901 0.91962 0.89614 0.18707 0.21932 0.18688 1.17442 0.81406 0.77341 0.27731 0.90937 0.85794 0.77771 0.13393 -0.03324 0.18224 1.17448 0.81419 0.78416 0.47242 0.86474 0.94301 0.74648 0.20592 0.16910 0.20901 0.51349 0.24380 0.51331 0.27057 0.51230 0.25273 0.50535 0.22698 0.50976 0.25840 0.50638 0.24158 0.50900 0.28560 0.51616 0.24094 0.49378 0.18424 0.48626 0.17963 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 N N N N C C C C C C C H H H H H H H H H H -0.297441 -0.039342 -0.067737 -0.629358 -0.167331 0.050259 -0.529142 0.097973 -0.716962 0.132857 -0.383501 0.242710 0.216116 0.234977 0.267664 0.231840 0.252035 0.205391 0.242898 0.321986 0.334109 0.00000 -3.42362054e-01 -1.38299878e+00 4.67194381e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8702 -3.5152 1.1875 3.8111 -63.1455 -62.1188 -65.4008 8.7476 2.3992 -2.4095 0.4095 1.4362 -1.8457 8.7476 2.3992 -2.4095 -26.5749 -13.6367 -9.6334 -32.0310 -8.0952 6.2703 2.8425 -0.2311 3.9517 -3.1898 -1309.8557 -690.7457 -111.2515 98.7757 0.4396 3.7513 -6.5123 0.0741 2.8692 -332.8072 -255.0072 -144.3232 -24.6768 5.7349 -12.1827 0 -491.1006141 4.024E-9 6.381E-5 0.3044627,1.0678026,-1.3722653,6.5035945,1.7837262,-1.7913798 C01 [X(C7H10N4)] -0.3423621 -1.3829988 0.4671944 @ -0.000009244 -0.000034748 0.000014274 -0.000126637 0.000153729 0.000032642 -0.000027812 -0.000114475 0.000004795 -0.000010199 -0.000060091 -0.000082112 -0.000029755 -0.000004951 0.000070751 0.000020473 -0.000250415 -0.000038416 0.000133881 -0.000022614 0.000050777 -0.000014943 0.000093731 -0.000023392 0.000035674 0.000011723 0.000005966 -0.000126256 0.000059586 0.000111531 0.000173875 0.000075142 -0.000059602 0.000000950 0.000002559 -0.000030631 0.000021966 0.000008552 -0.000024049 -0.000009392 0.000021103 -0.000020501 -0.000029455 0.000001586 -0.000009959 -0.000022421 -0.000017578 -0.000002469 -0.000005347 -0.000022142 0.000003211 -0.000000177 -0.000002553 -0.000021355 -0.000016747 0.000012590 -0.000009571 -0.000004150 0.000077350 0.000037525 0.000045716 0.000011915 -0.000009414 140.1017 AuxInfo=1/0/N:9,7,11,5,8,6,10,4,1,2,3/CRV:3.3,5.3,6.3,7.3,10.2,11.2/rA:21NN2N2NCC3CC3CC3C3HHHHHHHHHH/rB:;;;s1;s2s5;s1;s6s7;s5;s3s4s8;s2s3;s5;s7;s7;s1;s9;s9;s9;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000267680 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H10N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 140.1017 0 1 AuxInfo=1/0/N:9,7,11,5,8,6,10,4,1,2,3/CRV:3.3,5.3,6.3,7.3,10.2,11.2/rA:21NN2N2NCC3CC3CC3C3HHHHHHHHHH/rB:;;;s1;s2s5;s1;s6s7;s5;s3s4s8;s2s3;s5;s7;s7;s1;s9;s9;s9;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16073.inp" -scrdir="/scratch/" chk=000267680-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 000267680 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 1 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 (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| 0.000417 0.000093 0.009962 0.003255 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.809802e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 602.4256222235 130 304 130 40 40 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 21 21 21 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 0 140.1017 AuxInfo=1/0/N:9,7,11,5,8,6,10,4,1,2,3/CRV:3.3,5.3,6.3,7.3,10.2,11.2/rA:21NN2N2NCC3CC3CC3C3HHHHHHHHHH/rB:;;;s1;s2s5;s1;s6s7;s5;s3s4s8;s2s3;s5;s7;s7;s1;s9;s9;s9;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.713007 0.000000 4.739598 2.448578 0.000000 4.599242 4.208208 2.344902 0.000000 1.506923 2.575958 4.270605 4.874362 0.000000 2.390324 1.367049 2.751287 3.707647 1.529581 0.000000 1.505464 3.717327 3.907064 3.229378 2.443305 2.396755 0.000000 2.391132 2.455520 2.426632 2.469115 2.406059 1.406957 1.522730 0.000000 2.535990 3.127266 5.179442 6.062358 1.536910 2.576086 3.732890 3.647717 0.000000 3.794983 2.831460 1.381557 1.378971 3.733314 2.411610 2.701855 1.420874 4.863589 0.000000 4.629663 1.370726 1.359716 3.580703 3.757641 2.291160 4.214290 2.715863 4.419164 2.341511 0.000000 2.143130 2.975226 4.747974 5.390975 1.110177 2.151563 2.993820 3.016036 2.162608 4.270375 4.171010 0.000000 2.158319 4.508245 4.359347 3.236153 3.325043 3.249182 1.107573 2.214589 4.386596 3.066689 4.855815 4.008213 0.000000 2.157681 4.316690 4.360938 3.437279 3.040657 3.058396 1.109761 2.180463 4.472127 3.130851 4.752250 3.222281 1.784826 0.000000 1.030559 4.170961 5.183836 5.007735 2.090286 2.940161 2.099332 2.943896 2.530093 4.261132 5.072888 2.928391 2.283229 2.934897 0.000000 2.826900 4.170710 6.211757 6.918867 2.186675 3.525185 4.247325 4.479122 1.104360 5.788019 5.484530 2.494975 4.856079 4.868940 2.734815 0.000000 3.478566 2.875666 5.204910 6.475312 2.171623 2.820169 4.518689 4.123801 1.103003 5.171150 4.205206 2.502608 5.260181 5.204876 3.591542 1.796225 0.000000 2.797492 3.370116 5.152731 5.965928 2.191752 2.853107 3.848206 3.728696 1.106704 4.835455 4.490707 3.094077 4.257810 4.772684 2.421943 1.798236 1.784824 0.000000 5.656136 2.101733 2.086193 4.429788 4.661149 3.282762 5.307096 3.810397 5.128582 3.318113 1.094653 5.002613 5.937477 5.827884 6.068156 6.197724 4.715761 5.188719 0.000000 4.448365 4.856755 3.287186 1.015703 5.025028 4.105761 2.971473 2.724628 6.270803 2.101449 4.430790 5.531747 2.755398 3.037423 4.827118 7.015103 6.828318 6.174498 5.351665 0.000000 5.587304 4.733951 2.490886 1.018432 5.756869 4.473774 4.242852 3.365627 6.892589 2.062357 3.844324 6.254317 4.226041 4.421106 5.977807 7.801650 7.213258 6.764431 4.498297 1.762698 0.000000 C7H10N4 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 0 140.1017 AuxInfo=1/0/N:9,7,11,5,8,6,10,4,1,2,3/CRV:3.3,5.3,6.3,7.3,10.2,11.2/rA:21NN2N2NCC3CC3CC3C3HHHHHHHHHH/rB:;;;s1;s2s5;s1;s6s7;s5;s3s4s8;s2s3;s5;s7;s7;s1;s9;s9;s9;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 1.9013451 0.9862431 0.6732369 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= 3741 NPrTT= 19176 LenC2= 3606 LenP2D= 12989. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.43D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 129 129 129 129 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -490.937327990826 -490.978503548524 -0.041175557698 -491.087491836533 -0.108988288009 -491.089279290286 -0.001787453753 -491.099001911006 -0.009722620719 -491.100516027056 -0.001514116050 -491.100582974108 -0.000066947052 -491.100590856848 -0.000007882740 -491.100591864599 -0.000001007751 -491.100623793798 -0.000031929199 -491.100623921436 -0.000000127638 -491.100623937288 -0.000000015852 -491.100624006302 -0.000000069014 -491.100624009694 -0.000000003391 -491.100624009918 -0.000000000224 -491.100624009924 -0.000000000006 -491.100624009929 -0.000000000005 -491.100624010 17 4.887854250229e+02 -2.348259661402e+03 7.659479901454e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451918. IVT= 71068 IEndB= 71068 NGot= 939524096 MDV= 903196159 LenX= 903196159 LenY= 903178818 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= 8515 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37387139. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 5.45D-15 1.52D-09 XBig12= 2.18D+02 1.01D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.45D-15 1.52D-09 XBig12= 9.28D+01 2.15D+00. 63 vectors produced by pass 2 Test12= 5.45D-15 1.52D-09 XBig12= 2.64D-01 7.17D-02. 63 vectors produced by pass 3 Test12= 5.45D-15 1.52D-09 XBig12= 1.63D-04 1.24D-03. 38 vectors produced by pass 4 Test12= 5.45D-15 1.52D-09 XBig12= 1.81D-08 1.96D-05. 6 vectors produced by pass 5 Test12= 5.45D-15 1.52D-09 XBig12= 1.18D-12 1.15D-07. 1 vectors produced by pass 6 Test12= 5.45D-15 1.52D-09 XBig12= 3.73D-16 2.91D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 297 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 123.999 7.053 112.818 -2.850 -2.004 58.824 226.092 27.613 226.680 -12.997 -8.017 96.009 (Enter /mnt/data/applications/G09/g09/l716.exe) PT676.300S Fri Mar 2 07:55:03 2018 -14.02725 -13.99866 -13.99352 -13.98795 -9.99424 -9.95740 -9.94379 -9.94009 -9.93538 -9.91897 -9.88783 -0.91005 -0.85815 -0.84276 -0.79045 -0.71364 -0.68994 -0.61583 -0.60357 -0.57122 -0.53955 -0.50838 -0.48019 -0.44916 -0.43166 -0.41097 -0.39363 -0.39110 -0.38073 -0.37449 -0.35559 -0.33488 -0.32179 -0.31172 -0.30442 -0.24824 -0.23960 -0.20597 -0.19909 -0.17938 -0.05545 -0.04526 0.03867 0.05966 0.07807 0.09507 0.10138 0.11260 0.12229 0.12916 0.14559 0.16034 0.16440 0.16962 0.18694 0.18907 0.19704 0.21209 0.21613 0.21647 0.23525 0.25341 0.25595 0.26039 0.27703 0.29299 0.29890 0.30890 0.32078 0.34581 0.35690 0.35957 0.37235 0.38030 0.38285 0.40471 0.42380 0.42777 0.43139 0.44165 0.47046 0.49378 0.50601 0.53370 0.54455 0.56498 0.57867 0.59135 0.61535 0.64326 0.67314 0.68251 0.70352 0.72053 0.73303 0.78596 0.82394 0.83170 0.86421 0.90584 0.92230 0.93605 0.94274 0.98943 1.02479 1.04412 1.07793 1.09607 1.10249 1.11404 1.13648 1.16511 1.20718 1.24957 1.30876 1.31847 1.45031 1.48349 1.56285 22.34841 22.48483 22.55071 22.59605 22.61308 22.65223 22.74913 31.44689 31.50252 31.53958 31.54997 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 N N N N C C C C C C C H H H H H H H H H H -0.297466 -0.039314 -0.067696 -0.629335 -0.167328 0.050240 -0.529142 0.098031 -0.716996 0.132781 -0.383568 0.242709 0.216120 0.234978 0.267672 0.231856 0.252058 0.205402 0.242908 0.321985 0.334106 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 N N N N C C C C C C C -0.029795 -0.039314 -0.067696 0.026756 0.075381 0.050240 -0.078043 0.098031 -0.027681 0.132781 -0.140660 0.00000 -4.45808341e-01 -1.35866155e+00 4.51281755e-01 1.23998589e+02 7.05251149e+00 1.12818001e+02 -2.85012476e+00 -2.00431340e+00 5.88244682e+01 -0.0008 -0.0007 -0.0006 8.0489 10.4998 12.4867 69.6140 121.1223 158.4303 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 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