Gaussian 09 GINC-KIMIK2075 CBGUSER 000297802 EM64L-G09RevD.01 21-Apr-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 156.1044 0 1 AuxInfo=1/0/N:11,7,9,8,10,12,2,3,4,5,6,1/CRV:5.3,6.3,7.2,8.2,9.2,11.2/rA:22NN2N2N2NN2CCCC3CC3HHHHHHHHHH/rB:;;;s3;s4s5;;s1s7;s7;s1s2s9;s1;s2s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s11;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14107.inp" -scrdir="/scratch/" chk=000297802.chk nprocshared=4 mem=3GB #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 000297802 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 14 14 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 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 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 1 1 1 2 2 3 3 4 4 5 5 7 7 7 7 8 8 9 9 9 11 11 11 8 10 11 10 12 5 12 6 12 6 22 8 9 13 14 15 16 10 17 18 19 20 21 1.4923 1.3905 1.4725 1.3271 1.3843 1.3666 1.3767 1.2922 1.453 1.3649 1.0158 1.5447 1.5382 1.1042 1.1035 1.1103 1.1092 1.5153 1.1103 1.1096 1.1019 1.1111 1.1028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A40 8 8 10 10 5 6 3 3 6 4 8 8 8 9 9 13 1 1 1 7 7 15 7 7 7 10 10 17 1 1 2 1 1 1 19 19 20 2 2 3 1 1 1 2 3 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 10 11 11 12 12 12 6 22 22 5 9 13 14 13 14 14 7 15 16 15 16 16 10 17 18 17 18 18 2 9 9 19 20 21 20 21 21 3 4 4 112.1537 119.4188 123.7087 122.5887 103.8384 107.7586 112.4991 121.9296 125.5711 108.0249 106.1971 111.0311 111.1796 110.9193 111.1947 106.3967 105.1753 108.7253 111.4025 111.9534 111.902 107.6804 106.2287 112.4188 112.3993 110.6793 110.6141 104.5959 119.8223 109.1453 131.0031 109.8195 109.6977 112.4303 107.9762 109.3533 107.4401 123.9633 128.1577 107.879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 11 11 11 8 8 11 11 8 8 8 10 10 10 12 12 10 10 12 12 5 5 12 6 6 3 22 9 9 9 13 13 13 14 14 14 8 8 8 13 13 13 14 14 14 7 7 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 10 10 12 12 5 5 12 12 6 12 12 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 7 15 16 7 15 16 2 9 2 9 19 20 21 19 20 21 1 9 3 4 6 22 2 4 5 2 3 4 4 1 15 16 1 15 16 1 15 16 10 17 18 10 17 18 10 17 18 1 2 1 2 1 2 -10.3555 -130.4184 111.0729 -166.9195 73.0176 -45.4911 -170.8159 10.9423 -15.4271 166.3312 -53.9745 -172.4949 68.0216 152.309 33.7886 -85.695 -173.2292 4.5697 179.8112 -0.2651 0.035 179.8719 179.931 -0.006 0.046 -179.959 -0.0255 -0.0531 -179.8829 5.5242 123.4264 -115.5777 -115.1416 2.7606 123.7566 126.6087 -115.4891 5.5069 0.4383 -120.7562 121.541 121.1763 -0.0183 -117.7211 -120.6365 118.169 0.4662 -6.8171 175.2043 115.4876 -62.4911 -129.06 52.9614 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 132 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 3999 LenP2D= 14025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.58D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00121 0.00394 0.00872 0.01256 0.01607 0.01755 0.02417 0.02705 0.03080 0.03581 0.04847 0.05218 0.05616 0.05864 0.06041 0.06605 0.06940 0.07305 0.07384 0.07483 0.08271 0.08778 0.09569 0.10985 0.15214 0.15846 0.16208 0.16397 0.21629 0.22808 0.23585 0.25056 0.25405 0.27203 0.27811 0.28327 0.30102 0.31647 0.32486 0.32516 0.32570 0.32627 0.32767 0.33204 0.33306 0.33325 0.33422 0.33915 0.35213 0.37510 0.37800 0.45044 0.45219 0.46669 0.48842 0.51510 0.54818 0.62697 0.68964 RFO step: Lambda=-2.32152375D-07. 1 2 3 0.00193963 0.00000369 0.00000000 0.00000298 0.00000154 0.00000154 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2.79095 2.60898 2.76225 2.50219 2.59241 2.58625 2.61739 2.55520 2.68976 2.62490 1.92521 2.93453 2.93262 2.08612 2.08259 2.08955 2.09894 2.89139 2.08056 2.08983 2.09062 2.08151 2.09370 1.97956 2.13468 2.16178 2.14703 1.76815 1.87840 2.01575 2.13452 2.13290 1.82281 1.82296 1.91605 1.95419 1.91976 1.96664 1.88398 1.80416 1.92835 1.92628 1.96786 1.95658 1.88067 1.82000 1.99175 1.96992 1.93980 1.89953 1.84332 2.09826 1.89226 2.29261 1.93248 1.87791 1.93911 1.91345 1.89510 1.90561 2.11410 2.22911 1.93966 -0.30267 -2.41230 1.79266 2.96279 0.85317 -1.22506 -3.08042 0.05164 -0.06492 3.06714 -1.07374 3.11868 1.03362 2.20481 0.11405 -1.97101 3.11254 -0.01700 3.02371 -0.14774 -0.00332 -3.13848 3.11907 0.00279 -0.00056 -3.11568 -0.00148 0.00255 3.13771 0.41804 2.50064 -1.65645 -1.63967 0.44293 2.56903 2.55130 -1.64928 0.47682 -0.39346 -2.51313 1.66537 1.66170 -0.45797 -2.56265 -2.51855 1.64497 -0.45972 0.22339 -2.92918 2.37716 -0.77541 -1.88316 1.24745 0.00000 -0.00009 -0.00001 0.00001 -0.00001 0.00013 -0.00009 0.00003 0.00003 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00008 -0.00001 -0.00004 -0.00004 0.00001 0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00005 -0.00011 0.00006 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00005 -0.00003 -0.00004 -0.00002 0.00006 0.00004 0.00001 -0.00005 -0.00003 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00003 -0.00017 -0.00002 -0.00004 0.00016 0.00009 -0.00010 0.00012 -0.00012 0.00000 0.00000 0.00003 -0.00001 0.00003 0.00003 -0.00006 -0.00015 0.00001 0.00003 0.00001 -0.00008 0.00001 0.00013 -0.00001 -0.00011 -0.00031 0.00013 0.00024 -0.00003 0.00006 -0.00003 -0.00004 0.00014 0.00009 -0.00011 0.00016 -0.00014 -0.00012 -0.00003 -0.00005 -0.00008 0.00003 0.00014 -0.00002 0.00004 0.00015 -0.00011 0.00001 -0.00007 -0.00003 -0.00005 0.00002 0.00003 -0.00013 0.00009 -0.00003 -0.00009 0.00017 -0.00001 0.00018 0.00013 -0.00029 0.00053 0.00053 0.00064 0.00049 0.00049 0.00060 -0.00010 -0.00016 -0.00006 -0.00011 0.00161 0.00173 0.00171 0.00155 0.00167 0.00165 -0.00026 -0.00019 -0.00042 0.00039 -0.00028 -0.00021 0.00095 0.00026 -0.00001 -0.00092 -0.00017 0.00019 0.00012 -0.00066 -0.00072 -0.00062 -0.00096 -0.00102 -0.00092 -0.00081 -0.00087 -0.00076 0.00055 0.00042 0.00044 0.00081 0.00068 0.00070 0.00067 0.00054 0.00056 -0.00027 -0.00034 -0.00006 -0.00013 -0.00013 -0.00020 -0.00004 -0.00018 0.00008 0.00016 0.00000 0.00019 -0.00016 -0.00004 0.00007 0.00001 0.00001 0.00010 0.00008 -0.00003 -0.00003 -0.00001 0.00003 0.00006 -0.00001 -0.00008 -0.00002 0.00006 0.00001 0.00004 -0.00009 0.00009 -0.00015 -0.00025 -0.00048 -0.00010 -0.00007 0.00017 0.00034 0.00006 -0.00015 0.00003 -0.00004 -0.00008 0.00017 0.00019 -0.00002 0.00014 -0.00015 -0.00011 -0.00004 0.00007 -0.00015 -0.00004 -0.00003 0.00010 0.00007 -0.00001 0.00012 -0.00010 -0.00002 0.00010 0.00017 0.00013 -0.00017 -0.00022 0.00002 -0.00050 0.00050 0.00070 0.00078 0.00075 0.00044 0.00051 0.00048 -0.00054 -0.00018 -0.00029 0.00008 0.00273 0.00252 0.00262 0.00244 0.00223 0.00233 -0.00066 -0.00112 -0.00255 -0.00189 -0.00024 -0.00036 0.00094 0.00039 0.00025 -0.00103 -0.00043 -0.00001 0.00011 -0.00093 -0.00091 -0.00115 -0.00084 -0.00082 -0.00106 -0.00097 -0.00095 -0.00119 0.00087 0.00095 0.00101 0.00070 0.00079 0.00084 0.00084 0.00092 0.00097 -0.00044 -0.00001 -0.00060 -0.00017 -0.00047 -0.00005 -0.00005 -0.00021 -0.00009 0.00014 -0.00003 0.00036 -0.00007 -0.00013 0.00019 -0.00011 0.00000 0.00010 0.00011 -0.00003 0.00000 0.00002 -0.00003 -0.00009 0.00000 -0.00004 -0.00001 -0.00002 0.00003 0.00017 -0.00010 -0.00003 -0.00046 -0.00013 -0.00025 -0.00013 -0.00001 0.00014 0.00030 0.00021 -0.00006 -0.00008 0.00011 -0.00022 0.00005 0.00016 -0.00007 0.00005 -0.00012 0.00003 -0.00006 0.00012 -0.00001 -0.00015 -0.00002 0.00002 0.00004 -0.00006 0.00014 -0.00008 -0.00015 0.00018 0.00014 0.00004 0.00000 -0.00023 0.00020 -0.00037 0.00021 0.00123 0.00130 0.00138 0.00092 0.00100 0.00108 -0.00065 -0.00033 -0.00034 -0.00003 0.00433 0.00425 0.00433 0.00398 0.00390 0.00398 -0.00092 -0.00132 -0.00298 -0.00150 -0.00052 -0.00057 0.00189 0.00065 0.00025 -0.00195 -0.00060 0.00018 0.00023 -0.00159 -0.00163 -0.00177 -0.00181 -0.00185 -0.00198 -0.00178 -0.00182 -0.00195 0.00142 0.00137 0.00144 0.00151 0.00147 0.00154 0.00151 0.00146 0.00153 -0.00071 -0.00035 -0.00066 -0.00030 -0.00061 -0.00024 2.79090 2.60877 2.76216 2.50233 2.59238 2.58660 2.61732 2.55506 2.68995 2.62479 1.92522 2.93463 2.93273 2.08609 2.08259 2.08956 2.09891 2.89130 2.08056 2.08979 2.09061 2.08149 2.09373 1.97972 2.13458 2.16175 2.14656 1.76803 1.87815 2.01562 2.13451 2.13304 1.82311 1.82317 1.91598 1.95411 1.91988 1.96642 1.88403 1.80433 1.92828 1.92633 1.96775 1.95661 1.88061 1.82012 1.99174 1.96977 1.93978 1.89956 1.84336 2.09820 1.89241 2.29253 1.93234 1.87809 1.93925 1.91350 1.89510 1.90538 2.11429 2.22874 1.93986 -0.30145 -2.41100 1.79404 2.96371 0.85417 -1.22398 -3.08107 0.05130 -0.06526 3.06711 -1.06941 3.12293 1.03795 2.20880 0.11795 -1.96703 3.11162 -0.01832 3.02073 -0.14924 -0.00384 -3.13904 3.12096 0.00344 -0.00031 -3.11763 -0.00208 0.00273 3.13794 0.41644 2.49901 -1.65821 -1.64148 0.44108 2.56704 2.54952 -1.65109 0.47487 -0.39204 -2.51176 1.66681 1.66322 -0.45650 -2.56111 -2.51704 1.64643 -0.45818 0.22268 -2.92952 2.37650 -0.77571 -1.88377 1.24721 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000133 0.000028 0.008622 0.001940 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.543054e-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 R23 1 1 1 2 2 3 3 4 4 5 5 7 7 7 7 8 8 9 9 9 11 11 11 8 10 11 10 12 5 12 6 12 6 22 8 9 13 14 15 16 10 17 18 19 20 21 1.4769 1.3806 1.4617 1.3241 1.3718 1.3686 1.3851 1.3522 1.4234 1.389 1.0188 1.5529 1.5519 1.1039 1.1021 1.1057 1.1107 1.5301 1.101 1.1059 1.1063 1.1015 1.1079 -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 = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 8 8 10 10 5 6 3 3 6 4 8 8 8 9 9 13 1 1 1 7 7 15 7 7 7 10 10 17 1 1 2 1 1 1 19 19 20 2 2 3 1 1 1 2 3 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 10 11 11 12 12 12 6 22 22 5 9 13 14 13 14 14 7 15 16 15 16 16 10 17 18 17 18 18 2 9 9 19 20 21 20 21 21 3 4 4 113.4202 122.3081 123.8607 123.0156 101.3078 107.6244 115.494 122.299 122.206 104.4394 104.4481 109.7814 111.9671 109.9942 112.68 107.944 103.3709 110.4861 110.3678 112.7503 112.1037 107.7542 104.2784 114.1186 112.868 111.1426 108.8351 105.6142 120.2215 108.4187 131.3569 110.7232 107.5963 111.1026 109.6328 108.5813 109.1831 121.129 127.7184 111.1342 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001 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 10 10 10 11 11 11 8 8 11 11 8 8 8 10 10 10 12 12 10 10 12 12 5 5 12 6 6 3 22 9 9 9 13 13 13 14 14 14 8 8 8 13 13 13 14 14 14 7 7 17 17 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 10 10 12 12 5 5 12 12 6 12 12 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 7 15 16 7 15 16 2 9 2 9 19 20 21 19 20 21 1 9 3 4 6 22 2 4 5 2 3 4 4 1 15 16 1 15 16 1 15 16 10 17 18 10 17 18 10 17 18 1 2 1 2 1 -17.342 -138.2146 102.7116 169.7554 48.8828 -70.191 -176.495 2.9587 -3.7195 175.7342 -61.5208 178.6871 59.2222 126.3265 6.5344 -112.9305 178.3352 -0.9743 173.2457 -8.4646 -0.1903 -179.8214 178.7096 0.16 -0.032 -178.5152 -0.0848 0.1462 179.7776 23.9517 143.2763 -94.9073 -93.9464 25.3781 147.1945 146.1787 -94.4967 27.3196 -22.5437 -143.9919 95.4185 95.2085 -26.2396 -146.8292 -144.3021 94.2498 -26.3398 12.7994 -167.8294 136.201 -44.4278 -107.8974 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.1044 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1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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|22 H 1S|2S 1.15926 0.83103 0.82761 0.70511 0.94570 0.94837 1.16057 0.07473 0.08642 0.40887 1.15951 0.83061 0.86557 0.70190 0.90027 1.13678 0.95800 -0.11769 0.29039 0.30776 1.16003 0.83002 0.91136 0.80187 0.82992 1.09281 0.90851 -0.05055 0.26479 0.29277 1.16002 0.82994 0.91331 0.79946 0.89433 1.07257 0.88669 0.00656 0.27699 0.30574 1.15938 0.83090 0.86497 0.67461 0.99524 0.91866 1.13426 0.19390 0.15433 0.41598 1.16019 0.82982 0.93171 0.81079 0.98538 0.93890 0.87288 0.10183 0.13530 0.25902 1.17424 0.81424 0.72182 0.63231 0.85190 0.88715 0.93819 0.06562 0.13500 0.24849 1.17435 0.81424 0.73476 0.62377 0.86814 0.80217 0.95317 0.10739 0.05838 0.23731 1.17422 0.81421 0.72719 0.62766 0.89550 0.85517 0.94380 0.05980 0.09833 0.27455 1.17450 0.81419 0.77895 0.29489 0.85128 0.90767 0.75518 -0.06901 0.11384 0.16411 1.17424 0.81442 0.73364 0.70194 0.95630 0.79307 0.94221 0.20707 0.10989 0.20163 1.17443 0.81429 0.78899 0.37033 0.88945 0.81568 0.83963 -0.04593 0.20640 0.23658 0.51508 0.24368 0.51484 0.24929 0.51436 0.25172 0.51438 0.26179 0.50428 0.22623 0.50473 0.23550 0.51264 0.26366 0.50020 0.21687 0.51124 0.25841 0.48488 0.15730 -3.4772 -0.5302 0.1460 3.5204 -50.6657 -74.4730 -69.9365 6.5592 0.7504 -0.2316 14.3594 -9.4479 -4.9115 6.5592 0.7504 -0.2316 53.2001 7.2144 -25.1073 -21.5465 40.2223 1.7757 4.6426 0.6364 -11.0573 -0.1029 -1979.3682 -687.0271 -115.0059 78.0605 -16.4885 -82.7074 -35.4788 -74.4972 -28.5069 -531.6301 -415.8000 -128.2043 1.2070 -28.8988 -22.0714 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.1044 AuxInfo=1/0/N:11,7,9,8,10,12,2,3,4,5,6,1/CRV:5.3,6.3,7.2,8.2,9.2,11.2/rA:22NN2N2N2NN2CCCC3CC3HHHHHHHHHH/rB:;;;s3;s4s5;;s1s7;s7;s1s2s9;s1;s2s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s11;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.345132 0.000000 4.743420 2.401027 0.000000 4.345186 2.509396 2.316456 0.000000 5.752807 3.451526 1.368584 2.166661 0.000000 5.626754 3.574066 2.332148 1.352152 1.389040 0.000000 2.377701 3.734058 5.855543 4.493568 6.451306 5.820775 0.000000 1.476908 3.630378 6.002867 5.148136 6.861485 6.493725 1.552886 0.000000 2.362637 2.602233 4.461754 2.950991 4.949055 4.285777 1.551878 2.454044 0.000000 1.380614 1.324102 3.625646 2.968719 4.487280 4.260590 2.433238 2.389199 1.530059 0.000000 1.461719 2.863398 5.043181 5.262507 6.251853 6.421287 3.785800 2.574013 3.777474 2.508298 0.000000 3.625380 1.371846 1.385064 1.423358 2.129505 2.240469 4.504210 4.754749 3.082621 2.369529 4.231566 0.000000 2.914294 4.177664 6.188023 4.895879 6.769559 6.161700 1.103930 2.188709 2.190556 2.979098 4.219454 4.900308 0.000000 3.296973 4.634979 6.672218 5.069423 7.144663 6.362902 1.102057 2.215027 2.223005 3.350180 4.662222 5.292081 1.784047 0.000000 2.132372 4.391268 6.762027 6.058204 7.688988 7.388846 2.227592 1.105740 3.370569 3.233524 2.812995 5.579621 2.397203 2.823656 0.000000 2.134669 4.183918 6.524724 5.621622 7.359092 6.957724 2.223323 1.110710 3.023622 3.014736 2.955204 5.280933 3.071068 2.431820 1.790350 0.000000 3.208985 2.904512 4.293570 2.572501 4.573259 3.788477 2.239832 3.379975 1.100984 2.183680 4.561598 2.994055 2.424179 2.843249 4.146327 4.067974 0.000000 3.008615 3.008461 4.613384 2.853705 4.934932 4.126018 2.228269 3.033415 1.105890 2.157923 4.337515 3.255839 3.073998 2.450866 4.073023 3.236966 1.758009 0.000000 2.122495 3.668539 5.776839 6.062491 7.011193 7.214263 4.149313 2.894848 4.413711 3.266138 1.106309 5.020747 4.340854 5.054688 2.697639 3.419005 5.104347 5.129670 0.000000 2.079271 2.371220 4.227842 4.874312 5.517508 5.890087 4.428530 3.458109 4.053097 2.568814 1.101487 3.654222 4.835266 5.365107 3.806407 3.878132 4.691070 4.574210 1.804456 0.000000 2.128454 3.573398 5.688205 5.869173 6.874632 7.024858 4.264692 2.885918 4.340755 3.197242 1.107939 4.891969 4.868450 4.960469 3.158561 2.842182 5.260659 4.686392 1.797944 1.800780 0.000000 6.718897 4.391096 2.097848 3.140769 1.018779 2.115600 7.465129 7.863359 5.964387 5.481505 7.127731 3.114094 7.757184 8.156435 8.674955 8.357436 5.552880 5.932409 7.865333 6.321460 7.738443 0.000000 2.2497629 0.5325213 0.4375889 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 3999 LenP2D= 14015. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.37D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -562.189551568490 -562.196410335036 -0.006858766546 -562.308455489858 -0.112045154822 -562.297706762109 0.010748727749 -562.351093437122 -0.053386675013 -562.353304853834 -0.002211416711 -562.353351735012 -0.000046881179 -562.353382480900 -0.000030745888 -562.353385613952 -0.000003133052 -562.353525627298 -0.000140013346 -562.353525066801 0.000000560497 -562.353525892771 -0.000000825970 -562.353525908018 -0.000000015247 -562.353525935315 -0.000000027297 -562.353525937455 -0.000000002140 -562.353525937581 -0.000000000127 -562.353525937581 0.000000000000 -562.353525937592 -0.000000000011 -562.353525938 18 5.599833972917e+02 -2.683053589191e+03 8.745678551466e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 402653184 MDV= 353860726 LenX= 353860726 LenY= 353840685 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.36802848e+00 -2.08596354e-01 5.74435467e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 7 7 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.002491128 -0.005948967 0.015514382 0.010429946 -0.001092991 -0.000526110 -0.010922104 0.022178919 0.002136997 -0.047494666 0.003180403 -0.002811872 -0.016321229 0.013012340 0.000546015 0.052504809 -0.029295432 -0.000308490 -0.004835344 -0.008743518 -0.002493468 -0.003643215 0.008085281 -0.007215726 0.011154117 -0.009299624 0.000142371 0.000253037 0.010275686 -0.004924201 0.009237325 0.004782823 -0.010234193 0.005946025 -0.006549512 0.001436916 -0.000188781 0.001255255 0.000432330 -0.000417727 0.001169624 0.000102691 -0.000051421 -0.000248980 0.002986005 0.001238520 0.002551473 0.000412941 -0.000655465 0.002936079 0.003571765 -0.000118603 0.003868620 -0.002952605 -0.002288751 -0.000893198 -0.000220522 -0.001980566 -0.006734923 0.001032443 -0.001582281 -0.002196390 0.003530731 0.002227502 -0.002292968 -0.000158402 0.052504809 0.011252279 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -562.362638229916 -562.362708206625 -0.000069976709 -562.362708606988 -0.000000400364 -562.362708444883 0.000000162105 -562.362710093656 -0.000001648772 -562.362710310185 -0.000000216529 -562.362710311346 -0.000000001161 -562.362710311771 -0.000000000425 -562.362710311775 -0.000000000004 -562.362710311785 -0.000000000010 -562.362710312 10 5.598998755823e+02 -2.683859514619e+03 8.750365636376e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 402653184 MDV= 353860726 LenX= 353860726 LenY= 353840685 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= 9870 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 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 -14.099684 -14.069260 -14.039269 -14.038896 -14.023801 -13.982665 -9.984331 -9.981369 -9.947862 -9.926472 -9.914519 -9.908744 -1.039934 -0.907168 -0.863657 -0.846618 -0.774230 -0.732943 -0.666818 -0.637122 -0.613357 -0.581759 -0.553113 -0.519354 -0.485877 -0.465339 -0.454178 -0.426468 -0.417105 -0.395460 -0.381546 -0.373736 -0.365809 -0.341093 -0.337318 -0.325110 -0.313017 -0.302043 -0.278769 -0.256557 -0.253872 -0.238645 -0.205722 -0.182613 -0.065802 -0.045255 0.043937 0.052897 0.066614 0.072441 0.086955 0.107306 0.121658 0.123545 0.137166 0.138710 0.142749 0.147773 0.166709 0.174933 0.180333 0.187191 0.197478 0.202165 0.205911 0.219273 0.234186 0.254409 0.259806 0.278280 0.282908 0.290697 0.303866 0.313388 0.315853 0.327067 0.336742 0.347172 0.381938 0.387524 0.394099 0.406858 0.420821 0.433332 0.439647 0.448479 0.468077 0.473616 0.482567 0.503352 0.506821 0.522112 0.554844 0.567387 0.583219 0.607051 0.615053 0.622089 0.672903 0.693380 0.708671 0.737660 0.802575 0.805412 0.823798 0.850022 0.869413 0.879528 0.910847 0.950813 0.958606 0.994581 1.030333 1.076079 1.084189 1.092961 1.121410 1.148685 1.164456 1.194051 1.206005 1.254756 1.307823 1.354902 1.385092 1.403073 1.467360 1.490641 22.397766 22.464996 22.524945 22.564463 22.609035 22.660712 31.303405 31.413366 31.477384 31.495280 31.520310 31.565484 22.044398 22.048302 22.046142 22.047391 22.045886 22.045421 15.957888 15.955322 15.958722 15.957403 15.957585 15.956009 1.926728 1.831550 2.279632 1.981335 2.096067 1.450785 1.668777 1.531286 1.982283 1.778325 1.493481 1.763667 1.552086 1.443732 1.069599 1.352782 1.572078 1.037771 1.355430 1.123789 1.341684 1.332630 1.231400 1.379778 1.825970 1.302233 1.751365 1.533985 2.050878 2.062498 1.957345 1.868519 2.298025 1.947968 2.073678 1.666768 1.333342 1.173530 1.318140 1.175913 1.352005 1.507151 1.857752 1.479085 1.934723 2.318193 1.198799 1.311940 1.479273 1.963525 1.122837 1.904914 1.355614 1.463943 1.397500 1.700576 1.723111 1.944651 1.485804 1.377551 1.578968 1.514759 2.285555 1.958123 2.269168 1.502911 1.978015 2.029850 1.880289 2.514156 1.841623 2.207501 2.433129 2.034867 1.842853 2.549669 2.041127 2.481847 2.335401 2.522142 2.986297 2.184206 1.993235 2.144901 2.030212 1.925154 2.173258 2.178199 2.209777 2.275020 2.455432 2.778986 2.361189 2.820084 2.682175 2.884333 3.011225 3.099728 2.632042 2.806941 2.517985 2.839506 2.542216 2.510394 2.652894 2.838216 2.585250 3.131185 2.931462 3.086636 3.623556 3.992368 3.782475 3.296168 3.928529 3.886217 57.404701 57.405694 57.404380 57.399638 57.394641 57.373820 80.109923 80.073162 80.058260 80.066926 80.055931 80.069471 5.598998755823D+02 PT1497.900S 2018-04-21T09:40:26.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 N N N N N N C C C C C C H H H H H H H H H H -0.147670 -0.033111 -0.041507 -0.145597 -0.342234 -0.025843 -0.468974 -0.373674 -0.470429 0.214408 -0.634432 -0.089851 0.241237 0.235870 0.233921 0.223829 0.269495 0.259764 0.223703 0.282932 0.230349 0.357814 0.00000 -13.98267 -9.98433 -9.98137 -9.94786 -9.92647 -9.91452 -9.90874 -1.03993 -0.90717 -0.86366 -0.84662 -0.77423 -0.73294 -0.66682 -0.63712 -0.61336 -0.58176 -0.55311 -0.51935 -0.48588 -0.46534 -0.45418 -0.42647 -0.41711 -0.39546 -0.38155 -0.37374 -0.36581 -0.34109 -0.33732 -0.32511 -0.31302 -0.30204 -0.27877 -0.25656 -0.25387 -0.23865 -0.20572 -0.18261 -0.06580 -0.04525 0.04394 0.05290 0.06661 0.07244 0.08696 0.10731 0.12166 0.12354 0.13717 0.13871 0.14275 0.14777 0.16671 0.17493 0.18033 0.18719 0.19748 0.20217 0.20591 0.21927 0.23419 0.25441 0.25981 0.27828 0.28291 0.29070 0.30387 0.31339 0.31585 0.32707 0.33674 0.34717 0.38194 0.38752 0.39410 0.40686 0.42082 0.43333 0.43965 0.44848 0.46808 0.47362 0.48257 0.50335 0.50682 0.52211 0.55484 0.56739 0.58322 0.60705 0.61505 0.62209 0.67290 0.69338 0.70867 0.73766 0.80257 0.80541 0.82380 0.85002 0.86941 0.87953 0.91085 0.95081 0.95861 0.99458 1.03033 1.07608 1.08419 1.09296 1.12141 1.14869 1.16446 1.19405 1.20600 1.25476 1.30782 1.35490 1.38509 1.40307 1.46736 1.49064 22.39777 22.46500 22.52494 22.56446 22.60904 22.66071 31.30341 31.41337 31.47738 31.49528 31.52031 31.56548 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 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 -14.09968 -14.06926 -14.03927 -14.03890 -14.02380 -13.98267 -9.98433 -9.98137 -9.94786 -9.92647 -9.91452 -9.90874 -1.03993 -0.90717 -0.86366 -0.84662 -0.77423 -0.73294 -0.66682 -0.63712 -0.61336 -0.58176 -0.55311 -0.51935 -0.48588 -0.46534 -0.45418 -0.42647 -0.41711 -0.39546 -0.38155 -0.37374 -0.36581 -0.34109 -0.33732 -0.32511 -0.31302 -0.30204 -0.27877 -0.25656 -0.25387 -0.23865 -0.20572 -0.18261 -0.06580 -0.04525 0.04394 0.05290 0.06661 0.07244 0.08696 0.10731 0.12166 0.12354 0.13717 0.13871 0.14275 0.14777 0.16671 0.17493 0.18033 0.18719 0.19748 0.20217 0.20591 0.21927 0.23419 0.25441 0.25981 0.27828 0.28291 0.29070 0.30387 0.31339 0.31585 0.32707 0.33674 0.34717 0.38194 0.38752 0.39410 0.40686 0.42082 0.43333 0.43965 0.44848 0.46808 0.47362 0.48257 0.50335 0.50682 0.52211 0.55484 0.56739 0.58322 0.60705 0.61505 0.62209 0.67290 0.69338 0.70867 0.73766 0.80257 0.80541 0.82380 0.85002 0.86941 0.87953 0.91085 0.95081 0.95861 0.99458 1.03033 1.07608 1.08419 1.09296 1.12141 1.14869 1.16446 1.19405 1.20600 1.25476 1.30782 1.35490 1.38509 1.40307 1.46736 1.49064 22.39777 22.46500 22.52494 22.56446 22.60904 22.66071 31.30341 31.41337 31.47738 31.49528 31.52031 31.56548 -0.00003 -0.00003 0.59304 0.00164 0.00001 0.00003 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00063 -0.09585 0.00310 0.05400 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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|22 H 1S|2S 1.15918 0.83110 0.82287 0.69063 0.95429 0.95550 1.16926 0.07374 0.07838 0.41507 1.15948 0.83064 0.86346 0.69250 0.90754 1.13734 0.96453 -0.11857 0.29650 0.31543 1.16011 0.82991 0.91873 0.81452 0.82347 1.07615 0.90929 -0.04459 0.25344 0.29097 1.16007 0.82993 0.91297 0.81250 0.87572 1.06876 0.88685 0.03434 0.27142 0.31425 1.15942 0.83088 0.86503 0.68637 0.99486 0.92094 1.11566 0.20631 0.16122 0.41630 1.16039 0.82966 0.94361 0.84547 0.95794 0.89523 0.87547 0.11077 0.13052 0.27704 1.17427 0.81424 0.72267 0.64265 0.84699 0.89044 0.92810 0.07034 0.14809 0.22375 1.17434 0.81425 0.73454 0.62427 0.87168 0.80581 0.94928 0.10679 0.05489 0.23151 1.17424 0.81420 0.72765 0.62905 0.89725 0.85060 0.93938 0.07576 0.10314 0.25570 1.17449 0.81422 0.77745 0.29053 0.85319 0.90761 0.75541 -0.09650 0.11148 0.17329 1.17423 0.81440 0.73281 0.70667 0.97282 0.78128 0.94404 0.21522 0.09656 0.20032 1.17441 0.81425 0.79146 0.35862 0.89341 0.82452 0.84006 -0.05160 0.19285 0.23309 0.51448 0.24939 0.51349 0.25463 0.51518 0.25615 0.51357 0.25910 0.50741 0.21838 0.50659 0.23984 0.51083 0.26366 0.50151 0.20418 0.51004 0.26746 0.48594 0.16098 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 N N N N N N C C C C C C H H H H H H H H H H -0.150030 -0.048831 -0.031999 -0.166809 -0.357006 -0.026088 -0.461530 -0.367368 -0.466970 0.238831 -0.638351 -0.071058 0.236138 0.231876 0.228672 0.227330 0.274206 0.253570 0.225512 0.294310 0.222506 0.353088 0.00000 -1.39975382e+00 -1.46463965e-01 -1.17156975e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5578 -0.3723 -0.2978 3.5896 -51.0452 -74.5360 -70.3044 6.8870 -0.9558 1.4998 14.2500 -9.2408 -5.0092 6.8870 -0.9558 1.4998 50.6710 7.1993 -28.7060 -19.0881 40.6592 -9.0430 2.6523 2.8048 -10.8219 4.9032 -1981.4155 -689.3815 -116.3743 74.6125 -51.9677 -87.8701 -15.8714 -64.2532 -13.1340 -524.7111 -421.5593 -130.8290 11.1039 -27.6899 -25.1852 0 -562.3627103 5.538E-9 5.16E-5 10.5945195,-6.8703028,-3.7242167,5.1203224,-0.7106037,1.1150709 C01 [X(C6H10N6)] -1.3997538 -0.146464 -0.117157 @ 0.000086912 -0.000044013 0.000019284 -0.000008662 -0.000017504 -0.000019415 -0.000194033 0.000017740 0.000056284 -0.000093398 -0.000080497 0.000069907 0.000153079 -0.000076875 -0.000035763 -0.000005377 0.000022421 -0.000015194 -0.000028191 -0.000056555 -0.000008331 -0.000007671 0.000054037 -0.000015917 0.000059487 -0.000015563 0.000042059 -0.000105256 0.000023826 -0.000041548 0.000010840 -0.000014130 -0.000009280 0.000142601 0.000148493 -0.000008020 0.000000309 0.000020642 0.000004191 0.000005403 0.000017080 0.000017533 0.000006074 -0.000009620 -0.000002538 -0.000007253 -0.000014382 0.000004040 -0.000006484 0.000006866 -0.000024055 -0.000011604 0.000003380 -0.000015659 -0.000002748 -0.000003545 0.000008630 0.000004886 0.000017738 -0.000002597 0.000000632 -0.000002875 -0.000003846 0.000000455 0.000003335 -0.000019764 156.1044 AuxInfo=1/0/N:11,7,9,8,10,12,2,3,4,5,6,1/CRV:5.3,6.3,7.2,8.2,9.2,11.2/rA:22NN2N2N2NN2CCCC3CC3HHHHHHHHHH/rB:;;;s3;s4s5;;s1s7;s7;s1s2s9;s1;s2s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s11;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000297802 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C6H10N6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 156.1044 0 1 AuxInfo=1/0/N:11,7,9,8,10,12,2,3,4,5,6,1/CRV:5.3,6.3,7.2,8.2,9.2,11.2/rA:22NN2N2N2NN2CCCC3CC3HHHHHHHHHH/rB:;;;s3;s4s5;;s1s7;s7;s1s2s9;s1;s2s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s11;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14841.inp" -scrdir="/scratch/" chk=000297802-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000297802 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 14 14 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 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 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| 0.000219 0.000069 0.016889 0.003575 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.368609e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 686.5603508439 140 328 140 44 44 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 22 22 22 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 0 156.1044 AuxInfo=1/0/N:11,7,9,8,10,12,2,3,4,5,6,1/CRV:5.3,6.3,7.2,8.2,9.2,11.2/rA:22NN2N2N2NN2CCCC3CC3HHHHHHHHHH/rB:;;;s3;s4s5;;s1s7;s7;s1s2s9;s1;s2s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s11;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.345131 0.000000 4.743419 2.401027 0.000000 4.345186 2.509395 2.316456 0.000000 5.752808 3.451526 1.368585 2.166662 0.000000 5.626754 3.574067 2.332148 1.352153 1.389040 0.000000 2.377700 3.734058 5.855542 4.493568 6.451306 5.820775 0.000000 1.476908 3.630378 6.002867 5.148136 6.861486 6.493726 1.552886 0.000000 2.362637 2.602233 4.461755 2.950991 4.949056 4.285778 1.551877 2.454044 0.000000 1.380614 1.324102 3.625646 2.968719 4.487280 4.260590 2.433238 2.389199 1.530059 0.000000 1.461720 2.863398 5.043181 5.262507 6.251854 6.421288 3.785800 2.574014 3.777475 2.508298 0.000000 3.625380 1.371846 1.385064 1.423358 2.129505 2.240469 4.504209 4.754750 3.082621 2.369529 4.231566 0.000000 2.914294 4.177663 6.188022 4.895879 6.769559 6.161700 1.103929 2.188709 2.190555 2.979098 4.219453 4.900307 0.000000 3.296973 4.634979 6.672218 5.069423 7.144663 6.362902 1.102058 2.215026 2.223005 3.350180 4.662222 5.292080 1.784047 0.000000 2.132372 4.391268 6.762027 6.058204 7.688989 7.388847 2.227592 1.105740 3.370569 3.233524 2.812995 5.579622 2.397203 2.823657 0.000000 2.134668 4.183918 6.524724 5.621621 7.359092 6.957724 2.223323 1.110710 3.023621 3.014737 2.955205 5.280933 3.071068 2.431820 1.790350 0.000000 3.208985 2.904511 4.293569 2.572500 4.573259 3.788477 2.239831 3.379974 1.100984 2.183680 4.561598 2.994054 2.424179 2.843248 4.146327 4.067974 0.000000 3.008615 3.008460 4.613383 2.853704 4.934932 4.126017 2.228270 3.033415 1.105890 2.157923 4.337515 3.255839 3.073997 2.450866 4.073023 3.236966 1.758008 0.000000 2.122495 3.668539 5.776839 6.062491 7.011193 7.214264 4.149313 2.894848 4.413711 3.266138 1.106309 5.020747 4.340853 5.054688 2.697639 3.419005 5.104347 5.129670 0.000000 2.079271 2.371220 4.227842 4.874312 5.517509 5.890088 4.428530 3.458110 4.053097 2.568814 1.101487 3.654222 4.835266 5.365107 3.806407 3.878132 4.691069 4.574210 1.804456 0.000000 2.128454 3.573398 5.688206 5.869173 6.874632 7.024859 4.264691 2.885918 4.340755 3.197242 1.107939 4.891969 4.868449 4.960469 3.158560 2.842182 5.260659 4.686393 1.797944 1.800780 0.000000 6.718897 4.391096 2.097848 3.140769 1.018778 2.115600 7.465128 7.863359 5.964388 5.481504 7.127731 3.114094 7.757184 8.156434 8.674955 8.357436 5.552879 5.932409 7.865334 6.321460 7.738443 0.000000 C6H10N6 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 0 156.1044 AuxInfo=1/0/N:11,7,9,8,10,12,2,3,4,5,6,1/CRV:5.3,6.3,7.2,8.2,9.2,11.2/rA:22NN2N2N2NN2CCCC3CC3HHHHHHHHHH/rB:;;;s3;s4s5;;s1s7;s7;s1s2s9;s1;s2s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s11;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.2497629 0.5325213 0.4375889 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= 4278 NPrTT= 22018 LenC2= 3999 LenP2D= 14015. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.37D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -562.194916122407 -562.182116708000 0.012799414407 -562.310902917268 -0.128786209268 -562.304300879787 0.006602037481 -562.356357549647 -0.052056669860 -562.362429077097 -0.006071527450 -562.362654256999 -0.000225179902 -562.362757529720 -0.000103272720 -562.362770407282 -0.000012877563 -562.362743991880 0.000026415403 -562.362743772381 0.000000219499 -562.362744189554 -0.000000417173 -562.362744211074 -0.000000021520 -562.362744227625 -0.000000016551 -562.362744229527 -0.000000001902 -562.362744229792 -0.000000000264 -562.362744229788 0.000000000003 -562.362744229790 -0.000000000002 -562.362744230 18 5.598997031409e+02 -2.683859183094e+03 8.750363848793e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194231. IVT= 79306 IEndB= 79306 NGot= 402653184 MDV= 353860494 LenX= 353860494 LenY= 353840453 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= 9870 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121532. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.12D-15 1.45D-09 XBig12= 4.13D+02 1.61D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.12D-15 1.45D-09 XBig12= 1.87D+02 3.93D+00. 66 vectors produced by pass 2 Test12= 6.12D-15 1.45D-09 XBig12= 8.88D-01 1.21D-01. 66 vectors produced by pass 3 Test12= 6.12D-15 1.45D-09 XBig12= 1.04D-03 3.60D-03. 42 vectors produced by pass 4 Test12= 6.12D-15 1.45D-09 XBig12= 1.34D-07 4.95D-05. 9 vectors produced by pass 5 Test12= 6.12D-15 1.45D-09 XBig12= 2.66D-11 6.31D-07. 2 vectors produced by pass 6 Test12= 6.12D-15 1.45D-09 XBig12= 2.27D-15 3.96D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 317 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.422 -1.683 100.004 -2.385 -2.740 60.897 331.933 4.432 199.662 -7.669 -13.680 100.620 (Enter /mnt/data/applications/G09/g09/l716.exe) PT681S 2018-04-21T09:43:30.000+02:00 -14.09969 -14.06926 -14.03927 -14.03890 -14.02381 -13.98267 -9.98434 -9.98137 -9.94786 -9.92647 -9.91452 -9.90875 -1.03994 -0.90717 -0.86366 -0.84662 -0.77423 -0.73295 -0.66682 -0.63712 -0.61336 -0.58176 -0.55311 -0.51936 -0.48588 -0.46534 -0.45418 -0.42647 -0.41711 -0.39546 -0.38155 -0.37374 -0.36581 -0.34110 -0.33732 -0.32511 -0.31302 -0.30204 -0.27877 -0.25656 -0.25387 -0.23865 -0.20573 -0.18261 -0.06580 -0.04526 0.04393 0.05290 0.06661 0.07243 0.08695 0.10731 0.12165 0.12355 0.13717 0.13870 0.14275 0.14777 0.16672 0.17497 0.18034 0.18719 0.19748 0.20216 0.20591 0.21928 0.23419 0.25442 0.25980 0.27827 0.28290 0.29068 0.30386 0.31336 0.31583 0.32706 0.33673 0.34717 0.38194 0.38752 0.39410 0.40686 0.42079 0.43333 0.43965 0.44848 0.46806 0.47361 0.48255 0.50334 0.50683 0.52212 0.55484 0.56739 0.58320 0.60705 0.61504 0.62208 0.67290 0.69337 0.70867 0.73764 0.80260 0.80540 0.82381 0.85003 0.86940 0.87953 0.91084 0.95081 0.95860 0.99459 1.03033 1.07608 1.08420 1.09296 1.12141 1.14869 1.16445 1.19406 1.20600 1.25476 1.30782 1.35491 1.38507 1.40306 1.46736 1.49061 22.39776 22.46499 22.52494 22.56447 22.60903 22.66071 31.30340 31.41336 31.47738 31.49527 31.52030 31.56549 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 N N N N N N C C C C C C H H H H H H H H H H -0.150059 -0.048830 -0.031976 -0.166826 -0.356992 -0.026088 -0.461628 -0.367335 -0.466843 0.238853 -0.638356 -0.071141 0.236174 0.231900 0.228647 0.227330 0.274182 0.253553 0.225509 0.294322 0.222514 0.353090 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N N N N N N C C C C C C -0.150059 -0.048830 -0.031976 -0.166826 -0.003903 -0.026088 0.006445 0.088641 0.060893 0.238853 0.103989 -0.071141 0.00000 -1.41162483e+00 -2.13942865e-02 -3.75439382e-02 1.77421889e+02 -1.68314139e+00 1.00003898e+02 -2.38537519e+00 -2.73956313e+00 6.08966460e+01 -10.3946 -0.0004 0.0003 0.0007 4.9419 7.9649 34.1420 88.0899 119.7513 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 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 34.1175 88.0819 119.7504 135.5141 149.6324 157.6265 219.5995 247.9594 334.5348 362.4838 443.9222 538.4192 584.5039 599.4650 633.5033 695.2929 711.8512 729.1673 798.6053 854.2265 889.5266 906.8135 928.8892 933.0336 979.8325 1006.2002 1048.1887 1068.9244 1087.7149 1112.1728 1122.7950 1128.7468 1166.7528 1196.3471 1202.6143 1213.3419 1261.7128 1281.7074 1293.9924 1318.7922 1391.8111 1399.8779 1417.1522 1441.7993 1469.1708 1476.4687 1483.8159 1489.4333 1529.8333 1646.1072 2951.5138 2964.5661 3018.8939 3019.0295 3033.9317 3040.9118 3087.0631 3100.3529 3107.0307 3612.9487 6.7416 3.6484 4.9546 1.3889 1.5185 2.1534 2.9762 3.8031 5.9320 9.0860 3.7731 2.8356 4.2598 4.1737 3.7677 1.4155 3.6870 9.9520 3.1871 2.2234 1.6766 6.3168 6.7216 2.4727 2.8293 5.3382 2.5907 1.6656 6.3721 2.3257 1.3307 3.7874 1.3426 5.7619 1.5863 1.2783 3.4259 1.2992 1.7478 1.4417 2.4981 1.7141 1.2558 1.1512 1.2324 1.1106 1.0482 1.2293 2.3438 9.0394 1.0648 1.0375 1.0709 1.0726 1.0836 1.1004 1.0983 1.1010 1.0982 1.0839 0.0046 0.0167 0.0419 0.0150 0.0200 0.0315 0.0846 0.1378 0.3911 0.7034 0.4381 0.4843 0.8575 0.8837 0.8909 0.4032 1.1008 3.1176 1.1976 0.9559 0.7816 3.0604 3.4171 1.2683 1.6004 3.1843 1.6771 1.1212 4.4418 1.6949 0.9884 2.8431 1.0768 4.8588 1.3517 1.1088 3.2132 1.2575 1.7243 1.4773 2.8511 1.9791 1.4859 1.4099 1.5673 1.4264 1.3598 1.6067 3.2319 14.4314 5.4651 5.3720 5.7502 5.7598 5.8764 5.9955 6.1667 6.2355 6.2464 8.3364 1.9271 6.5016 2.7206 1.1744 0.2409 6.8238 4.7343 5.2395 4.0667 2.1485 1.3310 2.7015 2.8920 30.3561 9.5930 101.3996 6.4450 0.8396 0.8624 7.0797 1.6080 28.3098 18.7197 4.9268 41.1205 10.6630 13.4080 0.1273 9.0705 43.8592 2.2323 34.8131 1.5766 3.0346 9.5849 8.8603 19.4636 8.1625 160.5710 1.1815 45.8435 96.9595 34.2659 6.8431 15.2854 11.5436 18.7086 1.2864 16.6256 1075.6744 70.1747 115.5257 11.8624 13.5839 60.1329 34.2833 11.1660 25.0564 0.9287 114.5874 7 7 7 7 7 7 6 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