Gaussian 09 GINC-KIMIK2131 CBGUSER 000073914 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 180.11589999999995 0 1 AuxInfo=1/0/N:14,12,13,4,9,10,5,6,8,7,11,1,2,3/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.1,14.1/rA:26O1OO1CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s7;s8;s8;s2s3s6;s9;s10;s12s13;s4;s4;s5;s5;s6;s6;s9;s10;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13955.inp" -scrdir="/scratch/" chk=000073914.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000073914 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 8 8 9 9 10 10 12 12 13 13 14 7 11 26 11 5 6 15 16 7 17 18 11 19 20 8 9 10 12 21 13 22 14 23 14 24 25 1.229 1.359 0.9811 1.223 1.5322 1.5286 1.0976 1.0978 1.5217 1.0959 1.0956 1.5127 1.0956 1.096 1.4928 1.376 1.3758 1.3948 1.0837 1.395 1.0855 1.3949 1.0862 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A41 A42 A43 11 5 5 5 6 6 15 4 4 4 7 7 17 4 4 4 11 11 19 1 1 5 7 7 9 8 8 12 8 8 13 2 2 3 9 9 14 10 10 14 12 12 13 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 26 6 15 16 15 16 16 7 17 18 17 18 18 11 19 20 19 20 20 5 8 8 9 10 10 12 21 21 13 22 22 3 6 6 14 23 23 14 24 24 13 25 25 111.857 112.4869 109.7273 109.5209 109.6256 109.2233 106.0506 112.1334 108.7001 108.5962 108.5694 109.0199 109.804 113.2496 109.6251 109.3626 108.0087 107.6897 108.7999 122.0798 119.2191 118.7009 118.6028 118.5982 122.799 118.5942 123.9317 117.4741 118.6046 122.5806 118.8148 123.0231 111.4121 125.5548 120.0081 120.0427 119.9493 119.9955 120.0157 119.9888 119.9987 120.002 119.9993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D54 D55 D56 D57 D58 D59 D60 26 26 6 6 6 15 15 15 16 16 16 5 5 5 15 15 15 16 16 16 4 4 17 17 18 18 4 4 19 19 20 20 1 1 5 5 7 7 10 10 7 7 9 9 8 8 21 21 8 8 22 22 9 9 23 23 10 10 24 24 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 3 6 7 17 18 7 17 18 7 17 18 11 19 20 11 19 20 11 19 20 1 8 1 8 1 8 2 3 2 3 2 3 9 10 9 10 12 21 12 21 13 22 13 22 14 23 14 23 14 24 14 24 13 25 13 25 12 25 12 25 -0.4094 -179.3194 176.5785 56.5374 -62.8871 -61.1039 178.855 59.4305 54.9215 -65.1196 175.4558 -176.7831 62.5242 -56.6823 60.8419 -59.8508 -179.0573 -54.957 -175.6496 65.1439 -0.2228 179.6562 119.8945 -60.2266 -120.5113 59.3676 176.3369 -2.5397 -62.0591 119.0643 55.2872 -123.5894 179.8853 -0.1318 0.0029 179.9858 179.9845 0.0132 0.0024 -179.969 -179.9705 0.0164 0.0117 179.9986 -0.0155 -179.9914 179.9577 -0.0182 -0.0126 179.9854 -180.0 -0.002 0.0145 -179.985 179.9903 -0.0091 -0.0002 179.9992 -179.9982 0.0012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 156 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 26 26 26 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= 5886 NPrTT= 30220 LenC2= 5181 LenP2D= 17485. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 8.95D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00309 0.00369 0.00476 0.00596 0.00859 0.01906 0.02156 0.02156 0.02157 0.02157 0.02207 0.02231 0.02267 0.02291 0.02358 0.03248 0.03556 0.03667 0.04169 0.04558 0.04815 0.05026 0.05239 0.08163 0.09204 0.09568 0.12078 0.13090 0.13260 0.14088 0.15709 0.16000 0.16001 0.16004 0.16080 0.21736 0.21870 0.21930 0.21983 0.22027 0.23062 0.23310 0.24661 0.25059 0.25158 0.27684 0.29085 0.29544 0.29992 0.30885 0.33783 0.33948 0.34007 0.34149 0.34175 0.34198 0.34411 0.35257 0.35272 0.35319 0.35346 0.36171 0.42468 0.42767 0.44566 0.46040 0.47090 0.48662 0.50161 0.51150 0.85726 0.90095 RFO step: Lambda=-3.63003880D-06. 1 2 3 0.00212753 0.00000438 0.00000000 0.00000453 0.00000424 0.00000424 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 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 D54 D55 D56 D57 D58 D59 D60 2.39113 2.65804 1.88148 2.35957 2.90844 2.90857 2.08614 2.08631 2.89821 2.09809 2.09784 2.86596 2.09475 2.09365 2.84473 2.68520 2.68617 2.66704 2.06916 2.66108 2.06924 2.67271 2.06993 2.67621 2.06976 2.07046 1.90329 1.94179 1.91817 1.91700 1.92303 1.92322 1.83793 1.97407 1.92759 1.92746 1.89161 1.89316 1.84494 1.97390 1.94324 1.94586 1.87446 1.87733 1.84234 2.10734 2.10304 2.07278 2.14007 2.06377 2.07935 2.10013 2.10265 2.08041 2.10343 2.05996 2.11980 2.12589 1.93266 2.22463 2.09600 2.09389 2.09330 2.09430 2.09488 2.09401 2.09317 2.09411 2.09591 -0.00069 3.13603 3.13446 1.01105 -1.02339 -1.01397 -3.13738 1.11137 1.00027 -1.12314 3.12560 3.13157 1.01905 -1.03343 0.99962 -1.11289 3.11780 -1.02102 -3.13354 1.09716 -0.00164 3.13369 2.14187 -1.00598 -2.14612 0.98921 3.10838 -0.03844 -1.02380 2.11257 0.95198 -2.19484 3.14117 -0.00082 0.00582 -3.13616 3.14094 -0.00031 -0.00025 -3.14151 -3.14114 0.00027 0.00007 3.14149 0.00026 -3.14141 3.14152 -0.00015 0.00011 -3.14155 -3.14130 0.00023 -0.00008 3.14146 3.14159 -0.00006 -0.00010 3.14154 3.14155 0.00001 0.00052 0.00042 0.00019 0.00050 0.00012 0.00012 0.00008 0.00008 0.00011 0.00012 0.00009 0.00019 0.00007 0.00012 0.00013 0.00043 0.00031 0.00015 0.00011 0.00012 0.00010 0.00021 0.00009 0.00020 0.00010 0.00011 -0.00006 -0.00017 0.00004 0.00005 0.00006 0.00006 -0.00004 -0.00007 0.00004 0.00012 0.00006 -0.00007 -0.00008 -0.00009 0.00009 0.00005 -0.00002 0.00005 -0.00008 0.00002 0.00002 -0.00004 0.00026 -0.00007 -0.00019 0.00008 -0.00014 0.00006 0.00011 -0.00016 0.00005 -0.00004 -0.00009 0.00014 -0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00005 0.00006 0.00005 -0.00001 -0.00001 0.00004 -0.00002 -0.00002 0.00004 -0.00001 -0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00002 0.00003 -0.00003 0.00000 0.00000 -0.00011 0.00013 -0.00006 0.00018 -0.00016 0.00008 -0.00006 0.00006 -0.00002 0.00010 -0.00010 0.00002 0.00013 0.00013 -0.00010 -0.00010 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00061 0.00037 0.00044 0.00095 -0.00014 -0.00002 0.00015 -0.00002 -0.00006 0.00038 0.00033 0.00028 0.00028 0.00024 -0.00035 0.00084 0.00085 -0.00032 0.00035 -0.00023 0.00031 0.00021 0.00013 0.00012 0.00013 0.00018 -0.00082 -0.00046 -0.00018 0.00016 -0.00017 0.00047 0.00022 0.00026 0.00093 0.00088 -0.00029 -0.00050 -0.00144 -0.00009 0.00048 0.00083 -0.00043 0.00021 -0.00112 0.00010 0.00000 -0.00014 0.00134 -0.00044 -0.00090 0.00036 -0.00130 0.00094 0.00056 -0.00155 0.00099 -0.00056 0.00036 0.00014 0.00010 -0.00028 0.00018 -0.00012 -0.00013 0.00026 0.00000 -0.00004 0.00004 -0.00146 0.00108 -0.00069 -0.00118 -0.00051 -0.00134 -0.00182 -0.00115 -0.00108 -0.00157 -0.00089 0.00047 0.00074 0.00130 0.00113 0.00140 0.00196 0.00068 0.00095 0.00151 -0.00386 0.00252 -0.00271 0.00367 -0.00481 0.00157 -0.00138 0.00134 -0.00113 0.00159 -0.00252 0.00019 0.00322 0.00315 -0.00314 -0.00322 0.00010 0.00010 0.00018 0.00017 -0.00009 0.00000 -0.00016 -0.00007 -0.00009 -0.00008 -0.00008 -0.00007 0.00005 0.00004 -0.00004 -0.00005 -0.00002 0.00001 -0.00003 0.00000 0.00004 0.00001 0.00005 0.00002 0.00018 0.00072 0.00003 -0.00024 0.00029 0.00025 0.00007 0.00020 0.00023 0.00000 0.00006 0.00008 0.00003 0.00009 0.00031 0.00015 0.00005 0.00043 0.00003 0.00029 0.00002 0.00019 0.00011 0.00027 0.00012 0.00011 -0.00004 -0.00022 0.00019 0.00002 0.00029 -0.00005 -0.00023 -0.00024 -0.00009 -0.00008 0.00033 -0.00002 0.00013 -0.00009 0.00008 -0.00008 0.00012 -0.00002 0.00000 -0.00011 0.00006 0.00005 -0.00011 0.00011 0.00000 0.00007 0.00015 -0.00022 0.00001 0.00019 -0.00019 0.00011 -0.00056 0.00046 -0.00010 0.00012 -0.00002 0.00004 0.00007 -0.00010 -0.00002 0.00008 -0.00006 0.00007 0.00006 0.00186 0.00166 0.00161 0.00221 0.00201 0.00196 0.00205 0.00186 0.00180 -0.00132 -0.00148 -0.00147 -0.00161 -0.00177 -0.00176 -0.00148 -0.00163 -0.00162 0.00102 0.00112 0.00098 0.00109 0.00130 0.00140 0.00059 0.00057 0.00072 0.00070 0.00076 0.00075 0.00031 0.00034 0.00020 0.00024 0.00001 -0.00004 -0.00003 -0.00007 -0.00002 -0.00001 0.00001 0.00002 0.00002 0.00003 0.00006 0.00008 0.00002 0.00003 0.00001 0.00002 0.00001 0.00003 0.00000 0.00001 -0.00003 -0.00005 -0.00004 -0.00006 0.00079 0.00108 0.00047 0.00071 0.00015 0.00023 0.00021 0.00017 0.00018 0.00038 0.00039 0.00036 0.00031 0.00034 -0.00004 0.00099 0.00090 0.00011 0.00037 0.00006 0.00033 0.00040 0.00024 0.00038 0.00025 0.00029 -0.00086 -0.00068 0.00001 0.00018 0.00012 0.00042 0.00000 0.00002 0.00084 0.00080 0.00004 -0.00051 -0.00131 -0.00017 0.00056 0.00075 -0.00030 0.00019 -0.00113 0.00001 0.00008 -0.00007 0.00123 -0.00033 -0.00090 0.00044 -0.00115 0.00072 0.00057 -0.00136 0.00079 -0.00043 -0.00018 0.00062 0.00000 -0.00016 0.00016 -0.00008 -0.00007 0.00015 -0.00001 0.00004 -0.00002 -0.00139 0.00113 0.00116 0.00049 0.00110 0.00087 0.00019 0.00081 0.00097 0.00029 0.00091 -0.00084 -0.00074 -0.00017 -0.00048 -0.00037 0.00020 -0.00079 -0.00068 -0.00012 -0.00284 0.00364 -0.00173 0.00476 -0.00351 0.00297 -0.00079 0.00191 -0.00041 0.00229 -0.00176 0.00094 0.00353 0.00349 -0.00294 -0.00298 0.00011 0.00006 0.00015 0.00010 -0.00011 -0.00001 -0.00014 -0.00005 -0.00007 -0.00004 -0.00002 0.00001 0.00006 0.00007 -0.00003 -0.00003 -0.00001 0.00004 -0.00004 0.00001 0.00001 -0.00004 0.00001 -0.00004 2.39192 2.65913 1.88194 2.36028 2.90860 2.90880 2.08636 2.08648 2.89838 2.09847 2.09823 2.86632 2.09506 2.09399 2.84469 2.68619 2.68707 2.66715 2.06953 2.66115 2.06957 2.67311 2.07017 2.67660 2.07001 2.07076 1.90243 1.94111 1.91818 1.91717 1.92315 1.92364 1.83793 1.97409 1.92843 1.92826 1.89164 1.89265 1.84363 1.97373 1.94380 1.94661 1.87416 1.87752 1.84121 2.10736 2.10312 2.07271 2.14129 2.06344 2.07845 2.10056 2.10150 2.08112 2.10399 2.05860 2.12060 2.12545 1.93248 2.22525 2.09600 2.09373 2.09346 2.09421 2.09481 2.09416 2.09316 2.09414 2.09588 -0.00208 3.13716 3.13562 1.01154 -1.02229 -1.01310 -3.13719 1.11217 1.00124 -1.12285 3.12651 3.13073 1.01832 -1.03360 0.99915 -1.11326 3.11800 -1.02182 -3.13422 1.09704 -0.00448 3.13733 2.14014 -1.00122 -2.14963 0.99218 3.10759 -0.03653 -1.02420 2.11486 0.95022 -2.19390 -3.13849 0.00267 0.00288 -3.13914 3.14105 -0.00025 -0.00011 -3.14141 -3.14125 0.00026 -0.00007 3.14144 0.00019 -3.14145 3.14149 -0.00014 0.00017 -3.14148 -3.14134 0.00020 -0.00009 3.14150 3.14155 -0.00005 -0.00009 3.14150 3.14156 -0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000520 0.000120 0.009017 0.002127 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.776856e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 8 8 9 9 10 10 12 12 13 13 14 7 11 26 11 5 6 15 16 7 17 18 11 19 20 8 9 10 12 21 13 22 14 23 14 24 25 1.2653 1.4066 0.9956 1.2486 1.5391 1.5391 1.1039 1.104 1.5337 1.1103 1.1101 1.5166 1.1085 1.1079 1.5054 1.4209 1.4215 1.4113 1.095 1.4082 1.095 1.4143 1.0954 1.4162 1.0953 1.0956 -DE/DX = 0.0005|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001 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 A41 A42 A43 11 5 5 5 6 6 15 4 4 4 7 7 17 4 4 4 11 11 19 1 1 5 7 7 9 8 8 12 8 8 13 2 2 3 9 9 14 10 10 14 12 12 13 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 26 6 15 16 15 16 16 7 17 18 17 18 18 11 19 20 19 20 20 5 8 8 9 10 10 12 21 21 13 22 22 3 6 6 14 23 23 14 24 24 13 25 25 109.0504 111.2564 109.9032 109.836 110.1816 110.1925 105.3055 113.1059 110.4425 110.4354 108.3811 108.4703 105.7076 113.0962 111.3393 111.4895 107.3989 107.5631 105.5582 120.742 120.4953 118.7617 122.6167 118.2451 119.1382 120.3283 120.4732 119.1985 120.5174 118.0268 121.4558 121.8043 110.7332 127.4618 120.0917 119.9711 119.9372 119.9944 120.0277 119.978 119.93 119.9834 120.0866 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D53 D54 D55 D56 D57 D58 D59 26 26 6 6 6 15 15 15 16 16 16 5 5 5 15 15 15 16 16 16 4 4 17 17 18 18 4 4 19 19 20 20 1 1 5 5 7 7 10 10 7 7 9 9 8 8 21 21 8 8 22 22 9 9 23 23 10 10 24 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 3 6 7 17 18 7 17 18 7 17 18 11 19 20 11 19 20 11 19 20 1 8 1 8 1 8 2 3 2 3 2 3 9 10 9 10 12 21 12 21 13 22 13 22 14 23 14 23 14 24 14 24 13 25 13 25 12 25 12 -0.0394 179.681 179.5914 57.9289 -58.6359 -58.0959 -179.7584 63.6768 57.3112 -64.3513 179.0838 179.4258 58.3875 -59.2114 57.2742 -63.7641 178.6369 -58.5003 -179.5386 62.8624 -0.0942 179.5471 122.7202 -57.6385 -122.9639 56.6774 178.097 -2.2023 -58.6594 121.0413 54.5444 -125.7549 -180.0243 -0.0467 0.3335 -179.6889 179.9628 -0.0178 -0.0146 -179.9952 -179.9743 0.0155 0.0041 179.9939 0.0149 -179.9893 179.9957 -0.0085 0.0062 -179.9976 -179.9833 0.0129 -0.0045 179.9925 179.9996 -0.0033 -0.006 179.997 179.9978 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11589999999995 AuxInfo=1/0/N:14,12,13,4,9,10,5,6,8,7,11,1,2,3/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.1,14.1/rA:26O1OO1CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s7;s8;s8;s2s3s6;s9;s10;s12s13;s4;s4;s5;s5;s6;s6;s9;s10;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.459978 0.000000 5.082159 2.270238 0.000000 2.777529 3.734055 2.857227 0.000000 2.410913 4.915994 4.376467 1.532157 0.000000 4.296229 2.374044 2.436306 1.528559 2.544699 0.000000 1.228978 6.226572 5.263702 2.533773 1.521720 3.897805 0.000000 2.351569 7.501440 6.721501 3.921025 2.593418 5.134593 1.492776 0.000000 3.573775 7.637122 7.258271 4.404657 2.885084 5.305373 2.467476 1.375995 0.000000 2.754589 8.684088 7.671059 5.000213 3.843447 6.339651 2.467270 1.375822 2.416037 0.000000 5.180628 1.358958 1.222994 2.539747 3.901046 1.512723 5.070854 6.432086 6.746375 7.536543 0.000000 4.732031 8.974687 8.652954 5.799428 4.279021 6.667168 3.746402 2.382456 1.394838 2.789677 8.124669 0.000000 4.148443 9.881033 9.002148 6.263884 4.975915 7.516454 3.746440 2.382546 2.789877 1.394968 8.791944 2.415982 0.000000 4.961012 10.009977 9.436748 6.599345 5.150561 7.656784 4.243778 2.751003 2.416062 2.416022 9.050020 1.394877 1.394877 0.000000 2.747980 4.062463 2.817101 1.097627 2.165089 2.160631 2.788802 4.200715 4.834309 5.136455 2.796820 6.201407 6.439917 6.892693 0.000000 2.658649 3.990508 2.761111 1.097811 2.162589 2.155619 2.737430 4.164877 4.827382 5.082835 2.745479 6.194712 6.395894 6.868525 1.753938 0.000000 3.099898 4.988451 4.768533 2.150597 1.095862 2.747210 2.139778 2.852776 2.832432 4.140878 4.146350 4.148966 5.132133 5.135351 3.061054 2.511648 0.000000 3.108196 5.095450 4.810606 2.149070 1.095612 2.796111 2.145384 2.853543 2.826242 4.144225 4.211980 4.142671 5.133266 5.132592 2.475113 3.057166 1.792998 0.000000 4.767745 2.638537 3.106367 2.159085 2.807829 1.095563 4.228651 5.324293 5.324413 6.582984 2.124458 6.632951 7.680136 7.701551 2.488597 3.061220 3.119830 2.613620 0.000000 4.701150 2.582768 3.125300 2.156042 2.757776 1.095979 4.158256 5.244329 5.249858 6.496751 2.120625 6.555034 7.590540 7.615502 3.063655 2.514026 2.505291 3.122879 1.781942 0.000000 3.947367 6.910640 6.817019 4.033116 2.524528 4.658911 2.726773 2.175410 1.083671 3.414319 6.153962 2.124761 3.872786 3.380327 4.578237 4.592261 2.300316 2.288950 4.579683 4.517113 0.000000 2.478731 8.832404 7.559948 5.106293 4.215507 6.559159 2.704042 2.163249 3.407535 1.085513 7.599978 3.875023 2.141018 3.391586 5.110353 5.038292 4.636478 4.642824 6.897241 6.811760 4.328679 0.000000 5.689535 9.314958 9.237853 6.419734 4.889202 7.094437 4.620028 3.370645 2.154636 3.875883 8.591856 1.086207 3.399980 2.153677 6.883166 6.890237 4.632117 4.623178 6.962387 6.890978 2.438682 4.961211 0.000000 4.811325 10.823618 9.812799 7.153330 5.947232 8.470294 4.619623 3.370433 3.876013 2.154408 9.689420 3.400180 1.086136 2.154040 7.261692 7.209207 6.138407 6.140877 8.667346 8.574871 4.958855 2.461514 4.296711 0.000000 6.025894 11.032117 10.513744 7.670822 6.205843 8.690754 5.329772 3.836997 3.400181 3.400176 10.102967 2.154062 2.154034 1.085994 7.966509 7.944768 6.143000 6.139677 8.700870 8.613943 4.270380 4.285254 2.480177 2.480746 0.000000 7.117198 0.981077 2.393476 4.479911 5.770021 3.249497 7.004777 8.335376 8.546738 9.469643 1.949869 9.898752 10.705838 10.898143 4.694183 4.609369 5.879459 5.989004 3.544292 3.495650 7.854088 9.543106 10.268794 11.619414 11.932921 0.000000 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0.79213 0.81079 0.81631 0.87533 0.88493 0.89439 0.90280 0.91231 0.94787 0.95663 0.96740 0.98037 1.00147 1.04443 1.05250 1.07114 1.10643 1.13479 1.13967 1.15427 1.16832 1.21422 1.29651 1.30688 1.37706 1.46210 1.50763 1.56926 1.66119 1.68735 22.30254 22.41667 22.50513 22.54868 22.55577 22.59980 22.64843 22.68176 22.69431 22.69878 22.80449 41.45521 41.52748 41.54759 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81267 -18.76306 -18.75279 -10.03604 -9.98468 -9.91666 -9.91575 -9.91528 -9.91454 -9.91396 -9.91315 -9.91022 -9.90735 -9.89417 -1.03704 -0.97040 -0.94994 -0.80371 -0.74340 -0.71124 -0.69516 -0.67723 -0.60684 -0.57314 -0.56036 -0.53204 -0.50134 -0.47098 -0.45124 -0.44458 -0.42591 -0.41823 -0.41679 -0.40869 -0.40305 -0.38996 -0.37188 -0.36488 -0.34818 -0.34249 -0.32986 -0.32235 -0.31744 -0.31486 -0.30437 -0.29809 -0.28092 -0.24441 -0.24102 -0.23266 -0.20229 -0.08924 -0.04777 -0.04022 -0.00241 0.03951 0.07081 0.08112 0.11053 0.11282 0.12380 0.12830 0.13352 0.13608 0.15514 0.15772 0.16423 0.17275 0.18737 0.19382 0.19791 0.21070 0.21759 0.22518 0.23784 0.23899 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0.47797 0.14301 1.4889 -4.2797 -0.0221 4.5314 -64.7926 -87.0505 -82.4291 6.5241 0.4576 -0.4077 13.2981 -8.9598 -4.3383 6.5241 0.4576 -0.4077 -17.7105 -6.1059 0.3320 43.8106 -26.7027 -7.1594 -15.7473 4.2020 0.2816 0.1983 -4223.6830 -609.6024 -103.6143 164.1703 37.1583 -27.9512 -1.2376 0.2728 0.7750 -1088.6255 -977.4459 -121.2862 -4.9545 -1.5950 2.1402 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11589999999995 AuxInfo=1/0/N:14,12,13,4,9,10,5,6,8,7,11,1,2,3/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.1,14.1/rA:26O1OO1CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s7;s8;s8;s2s3s6;s9;s10;s12s13;s4;s4;s5;s5;s6;s6;s9;s10;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.550754 0.000000 5.181340 2.321365 0.000000 2.803718 3.783304 2.911332 0.000000 2.436627 4.946601 4.434091 1.539082 0.000000 4.331732 2.406019 2.482490 1.539147 2.540745 0.000000 1.265332 6.297159 5.364307 2.563889 1.533665 3.921562 0.000000 2.408410 7.560939 6.827046 3.958855 2.615347 5.155124 1.505368 0.000000 3.703914 7.764799 7.445830 4.540823 3.012861 5.413310 2.567332 1.420948 0.000000 2.824825 8.797729 7.821889 5.075317 3.904583 6.405943 2.512369 1.421461 2.450840 0.000000 5.230705 1.406576 1.248631 2.549593 3.905455 1.516603 5.112544 6.472263 6.868625 7.624568 0.000000 4.865191 9.124720 8.857023 5.951256 4.424157 6.798679 3.854109 2.456883 1.411337 2.825841 8.267541 0.000000 4.232863 10.016092 9.172992 6.366397 5.071967 7.610665 3.816311 2.456918 2.828562 1.408185 8.903196 2.450443 0.000000 5.078708 10.164183 9.635389 6.737965 5.283443 7.781900 4.342601 2.837980 2.448234 2.445916 9.188695 1.414335 1.416191 0.000000 2.731692 4.099450 2.829463 1.103940 2.178138 2.181752 2.802448 4.230544 4.972366 5.190611 2.789576 6.351641 6.521764 7.019820 0.000000 2.718991 4.087073 2.869435 1.104027 2.177342 2.181956 2.795374 4.229339 4.974910 5.188658 2.799158 6.355505 6.522091 7.022585 1.755275 0.000000 3.152037 5.069109 4.883417 2.189770 1.110259 2.780239 2.158400 2.857506 2.916640 4.194388 4.203963 4.260016 5.217176 5.245790 3.101901 2.553891 0.000000 3.154271 5.085567 4.861526 2.189582 1.110130 2.785705 2.159470 2.852026 2.908927 4.188371 4.201759 4.251089 5.209292 5.236742 2.550191 3.101150 1.769866 0.000000 4.801282 2.627870 3.159365 2.199870 2.797033 1.108495 4.236432 5.312662 5.387676 6.618199 2.129377 6.719650 7.739257 7.785341 2.567462 3.111020 3.120610 2.582422 0.000000 4.797528 2.598343 3.183632 2.201320 2.805592 1.107913 4.238959 5.321520 5.402690 6.625204 2.131107 6.736441 7.749417 7.799710 3.111555 2.563716 2.586063 3.140937 1.764947 0.000000 4.061605 7.017789 6.986857 4.162400 2.646794 4.758135 2.806451 2.189996 1.094950 3.449003 6.261889 2.167611 3.923441 3.434734 4.718181 4.721721 2.370485 2.364070 4.634192 4.651875 0.000000 2.458498 8.881977 7.636967 5.099288 4.198615 6.552288 2.672683 2.163866 3.432152 1.094997 7.616221 3.920536 2.188907 3.448373 5.073450 5.068707 4.629720 4.625494 6.868622 6.871505 4.341017 0.000000 5.835942 9.479797 9.458774 6.593868 5.055975 7.249543 4.740423 3.448695 2.176295 3.921199 8.754552 1.095360 3.442851 2.178628 7.060841 7.066208 4.761847 4.752837 7.071227 7.090816 2.492705 5.015881 0.000000 4.883767 10.960648 9.978732 7.249196 6.039570 8.562315 4.685808 3.448673 3.923830 2.173990 9.798260 3.442749 1.095269 2.180663 7.330787 7.330543 6.226429 6.218640 8.726791 8.735719 5.018700 2.527731 4.347442 0.000000 6.150120 11.199445 10.723655 7.822064 6.352817 8.830770 5.438174 3.933621 3.440312 3.438657 10.254823 2.179359 2.182138 1.095642 8.105655 8.109218 6.268646 6.259117 8.798798 8.814359 4.336568 4.357586 2.508521 2.512716 0.000000 7.193569 0.995634 2.392617 4.511873 5.794550 3.273078 7.068886 8.394396 8.679610 9.580867 1.970773 10.054249 10.839411 11.054745 4.698611 4.693867 5.966568 5.975946 3.537266 3.519340 7.968473 9.586679 10.441683 11.752998 12.103142 0.000000 2.2724685 0.2212139 0.2023640 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= 159 160 160 160 160 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5886 NPrTT= 30220 LenC2= 5143 LenP2D= 17328. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.01D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 159 159 159 159 159 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -650.890248151867 -650.992514822891 -0.102266671024 -651.077260116838 -0.084745293947 -650.587747591537 0.489512525301 -651.173038255856 -0.585290664319 -651.212604187354 -0.039565931498 -651.214564135045 -0.001959947691 -651.214621541300 -0.000057406255 -651.214630082620 -0.000008541320 -651.214631928679 -0.000001846059 -651.214697324741 -0.000065396062 -651.214697370838 -0.000000046097 -651.214697412468 -0.000000041630 -651.214697460625 -0.000000048157 -651.214697468119 -0.000000007494 -651.214697468259 -0.000000000140 -651.214697468285 -0.000000000026 -651.214697468292 -0.000000000007 -651.214697468 18 6.490023157086e+02 -3.125193067483e+03 1.022971453409e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884781. IVT= 101586 IEndB= 101586 NGot= 4160749568 MDV= 4069110768 LenX= 4069110768 LenY= 4069083431 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.85793781e-01 -1.68375899e+00 -8.70036557e-03 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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.016207250 0.050079849 -0.001028151 -0.011620511 -0.029761262 -0.001528172 -0.011204656 0.042349192 0.001616291 -0.002137331 0.006047618 -0.000785431 -0.011565284 0.008117395 0.000196571 0.003879631 0.002663947 0.000099761 0.010455763 -0.031342679 0.001437576 -0.047441076 0.006220897 0.000640453 0.015201439 -0.029581618 0.000377350 0.027034930 0.018474575 -0.000981975 0.028304490 -0.013579210 -0.000162645 0.002950624 -0.014164666 0.000266099 0.007867420 0.010573031 -0.000384678 0.012455160 -0.005371337 -0.000100676 -0.000164442 0.004138667 0.002362795 0.000069233 0.004317768 -0.002054375 0.003055155 -0.008611076 -0.003409312 0.003691546 -0.008510049 0.003394287 -0.001168530 -0.008635376 0.003388153 -0.001093697 -0.008412546 -0.003087891 -0.007650385 -0.000657862 0.000155216 -0.007716192 0.003954564 0.000052373 0.001825287 -0.006338018 0.000122638 0.004989055 0.004134431 -0.000189804 0.006384235 -0.002219912 -0.000072775 -0.010194616 0.006113678 -0.000323677 0.050079849 0.013354071 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -651.228234134795 -651.228466125742 -0.000231990947 -651.228466060191 0.000000065551 -651.228466931767 -0.000000871577 -651.228467895021 -0.000000963254 -651.228515911823 -0.000048016802 -651.228516019626 -0.000000107803 -651.228515979115 0.000000040511 -651.228516054009 -0.000000074894 -651.228516057664 -0.000000003655 -651.228516058039 -0.000000000374 -651.228516058061 -0.000000000023 -651.228516058062 0.000000000000 -651.228516058 13 6.480626154808e+02 -3.098222491032e+03 1.010046992706e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884781. IVT= 101586 IEndB= 101586 NGot= 4160749568 MDV= 4069110768 LenX= 4069110768 LenY= 4069083431 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.811300 -18.769510 -18.756754 -10.040289 -9.992795 -9.927722 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0.613781 0.622778 0.637553 0.642157 0.659595 0.686980 0.718892 0.766239 0.775618 0.782591 0.804992 0.810782 0.865910 0.876360 0.885459 0.900452 0.907670 0.939415 0.952000 0.961714 0.967613 0.992083 1.034253 1.043287 1.048868 1.097309 1.105816 1.134638 1.141039 1.159380 1.203421 1.286276 1.295475 1.360780 1.453862 1.495505 1.563127 1.659959 1.681263 22.295791 22.405863 22.492341 22.539373 22.547486 22.588255 22.637064 22.666611 22.677968 22.680530 22.764037 41.451540 41.520599 41.540227 29.116198 29.117159 29.117016 15.957759 15.955762 15.953476 15.954542 15.956007 15.955525 15.955901 15.955641 15.954451 15.955553 15.957600 2.511420 2.617966 2.858945 1.510631 1.432618 1.612311 1.615781 1.574484 1.629801 1.582282 1.555765 1.614936 1.315128 1.288281 1.579747 0.987370 1.589578 1.543488 1.287074 1.974078 1.315674 1.193580 1.975599 1.409145 1.852094 1.153421 1.792482 1.404153 1.579959 1.513617 1.493975 1.153651 2.391931 1.178985 1.298578 2.439578 2.340612 1.739045 1.920374 1.730064 1.710272 1.564627 1.127069 1.171898 1.754102 1.236276 1.225952 1.232096 1.513859 1.180552 1.294798 1.753462 1.510888 1.547156 1.787913 1.368133 1.378739 1.493381 1.307859 1.212967 1.345008 1.653664 1.460782 1.645462 1.270096 1.092343 1.453525 1.675231 1.235284 1.637837 1.290968 1.337224 1.747567 1.903807 1.794410 1.403770 1.398681 1.962613 1.385411 2.332913 1.356778 2.026687 1.918645 2.159923 2.131131 1.951561 1.438962 2.490385 1.619826 2.358425 1.458457 3.403816 2.566334 2.555920 1.999571 2.299947 2.838148 3.140977 2.099058 2.227122 2.669828 2.309392 2.180762 2.803228 2.805261 2.296492 2.623634 2.398780 2.576535 2.865625 2.878879 2.849580 2.892793 2.876209 2.992099 3.004132 2.942172 2.968280 2.971401 2.805711 2.918449 2.485728 2.674219 2.561093 2.724790 2.871359 2.664270 2.652282 2.721700 2.733663 2.820482 2.883666 2.945280 4.768417 5.149605 5.174495 57.410304 57.404456 57.413411 57.406389 57.411891 57.401166 57.395954 57.389931 57.386437 57.384554 57.380165 105.854684 105.843151 105.844659 6.480626154808D+02 PT858.300S Tue Jun 6 21:47:43 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O C C C C C C C C C C C H H H H H H H H H H H H -0.190929 -0.398052 -0.211051 -0.382507 -0.518892 -0.482020 0.111294 0.299154 -0.341328 -0.362281 0.156219 -0.271311 -0.235865 -0.231116 0.238023 0.239487 0.230369 0.233152 0.243186 0.239863 0.257730 0.285062 0.235073 0.238937 0.238785 0.379019 0.00000 -9.92772 -9.92622 -9.92538 -9.92309 -9.92253 -9.92076 -9.91820 -9.91493 -9.90173 -1.01767 -0.95231 -0.93805 -0.79222 -0.74175 -0.70703 -0.69064 -0.67517 -0.60315 -0.56975 -0.55573 -0.52794 -0.49991 -0.46981 -0.44588 -0.44448 -0.42572 -0.41492 -0.40931 -0.40818 -0.40199 -0.38811 -0.36540 -0.36332 -0.34522 -0.34124 -0.33433 -0.32178 -0.31677 -0.31643 -0.30828 -0.29847 -0.27771 -0.24342 -0.23985 -0.23537 -0.20604 -0.09946 -0.05287 -0.05206 -0.01247 0.03701 0.06991 0.07888 0.09612 0.10547 0.11697 0.11979 0.12797 0.13030 0.14475 0.14789 0.15780 0.15884 0.17816 0.17917 0.19233 0.19630 0.21066 0.21641 0.22785 0.23316 0.24776 0.25896 0.26017 0.27146 0.27399 0.28410 0.28706 0.30572 0.31307 0.31910 0.32370 0.33316 0.35394 0.35924 0.36454 0.36962 0.37218 0.37925 0.39348 0.39555 0.40262 0.41078 0.42376 0.44808 0.44886 0.45411 0.47744 0.47876 0.48366 0.49462 0.51489 0.53300 0.57935 0.58420 0.60359 0.61378 0.62278 0.63755 0.64216 0.65960 0.68698 0.71889 0.76624 0.77562 0.78259 0.80499 0.81078 0.86591 0.87636 0.88546 0.90045 0.90767 0.93941 0.95200 0.96171 0.96761 0.99208 1.03425 1.04329 1.04887 1.09731 1.10582 1.13464 1.14104 1.15938 1.20342 1.28628 1.29548 1.36078 1.45386 1.49550 1.56313 1.65996 1.68126 22.29579 22.40586 22.49234 22.53937 22.54749 22.58826 22.63706 22.66661 22.67797 22.68053 22.76404 41.45154 41.52060 41.54023 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81130 -18.76951 -18.75675 -10.04029 -9.99279 -9.92772 -9.92622 -9.92538 -9.92309 -9.92253 -9.92076 -9.91820 -9.91493 -9.90173 -1.01767 -0.95231 -0.93805 -0.79222 -0.74175 -0.70703 -0.69064 -0.67517 -0.60315 -0.56975 -0.55573 -0.52794 -0.49991 -0.46981 -0.44588 -0.44448 -0.42572 -0.41492 -0.40931 -0.40818 -0.40199 -0.38811 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90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13254 0.85914 0.97668 0.87020 1.34236 1.07115 0.94983 0.44205 0.21651 0.35250 1.13238 0.85936 0.95470 0.89067 0.99688 1.17750 1.26755 0.21013 0.41093 0.51918 1.13255 0.85915 0.97885 0.85300 1.29567 1.06697 1.01051 0.43047 0.22461 0.37190 1.17425 0.81425 0.72164 0.63020 0.83276 0.88846 0.94948 0.04465 0.07608 0.24530 1.17424 0.81413 0.72218 0.66085 0.87245 0.89700 0.91530 0.09161 0.16460 0.19906 1.17423 0.81419 0.72573 0.63956 0.84871 0.90743 0.93358 0.06744 0.15218 0.21119 1.17465 0.81372 0.79047 0.36813 0.93205 0.86266 0.65602 0.04425 0.05696 0.18506 1.17438 0.81385 0.75389 0.46993 0.90311 0.91757 0.78057 -0.08669 -0.24719 0.23558 1.17439 0.81399 0.75317 0.57084 0.93670 0.92643 0.74469 0.07784 0.10104 0.24392 1.17441 0.81401 0.75605 0.55832 0.91749 0.96014 0.72403 0.03584 0.19153 0.21412 1.17472 0.81392 0.81051 0.24565 0.88000 0.82909 0.70090 0.11351 0.06962 0.18991 1.17441 0.81410 0.75399 0.53175 0.91286 0.94020 0.75369 -0.02038 0.14274 0.24383 1.17441 0.81413 0.75530 0.53242 0.93262 0.92353 0.74952 0.07294 0.02986 0.24460 1.17445 0.81413 0.75957 0.53084 0.94087 0.91654 0.73483 0.13517 -0.02037 0.23767 0.50956 0.24971 0.50970 0.25089 0.50776 0.26097 0.50783 0.26054 0.50597 0.24842 0.50623 0.24787 0.51841 0.23711 0.50958 0.21131 0.51559 0.25355 0.51526 0.25022 0.51533 0.25043 0.47332 0.14987 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O C C C C C C C C C C C H H H H H H H H H H H H -0.212962 -0.419273 -0.223667 -0.377065 -0.511412 -0.474243 0.116035 0.284994 -0.343007 -0.345920 0.172162 -0.247187 -0.229341 -0.223703 0.240732 0.239405 0.231273 0.231638 0.245611 0.245897 0.244485 0.279107 0.230860 0.234528 0.234241 0.376810 0.00000 7.55574680e-01 -1.71408803e+00 2.28276210e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9205 -4.3568 0.0001 4.7613 -66.4321 -87.2755 -83.3581 5.8518 0.2396 -0.2619 12.5898 -8.2536 -4.3362 5.8518 0.2396 -0.2619 8.7342 -8.0593 -1.6112 45.1660 -27.3991 -1.3712 -15.9140 4.3499 -0.3527 0.8958 -4459.4146 -633.5686 -104.1448 162.8233 10.3993 -23.9009 0.8075 4.3902 1.4347 -1126.8374 -1019.3282 -125.6156 -7.3110 2.5848 5.1856 0 -651.2285161 5.126E-9 1.983E-4 9.3602182,-6.1363593,-3.2238589,4.3506981,0.1781128,-0.194696 C01 [X(C11H12O3)] 0.7555747 -1.714088 0.0000228 @ -0.000093953 0.000508162 -0.000285339 -0.000101341 -0.000439392 -0.000104791 -0.000194737 0.000472617 -0.000108891 -0.000061043 0.000221652 -0.000026067 -0.000179187 -0.000005722 -0.000300333 0.000178010 -0.000073683 -0.000120421 0.000083010 -0.000235377 0.000844790 -0.000591425 0.000079702 -0.000226303 0.000354415 -0.000306693 -0.000027633 0.000326609 0.000048446 -0.000027251 0.000329103 0.000022705 0.000360955 -0.000005093 -0.000102462 0.000020183 0.000031082 0.000098636 0.000013153 0.000062224 -0.000029642 -0.000000599 0.000004460 0.000065108 0.000046802 0.000000149 0.000068153 -0.000050656 0.000038429 -0.000172851 -0.000009949 0.000123296 -0.000085741 0.000028526 -0.000052979 -0.000117117 0.000007007 0.000011712 -0.000156393 -0.000024740 -0.000152737 -0.000005971 -0.000011291 -0.000121417 0.000073392 0.000001541 0.000000415 -0.000094135 0.000001874 0.000063058 0.000074925 0.000001802 0.000109432 -0.000024120 -0.000004953 -0.000161492 0.000115798 0.000002583 180.11589999999995 AuxInfo=1/0/N:14,12,13,4,9,10,5,6,8,7,11,1,2,3/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.1,14.1/rA:26O1OO1CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s7;s8;s8;s2s3s6;s9;s10;s12s13;s4;s4;s5;s5;s6;s6;s9;s10;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000073914 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H12O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 180.11589999999995 0 1 AuxInfo=1/0/N:14,12,13,4,9,10,5,6,8,7,11,1,2,3/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.1,14.1/rA:26O1OO1CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s7;s8;s8;s2s3s6;s9;s10;s12s13;s4;s4;s5;s5;s6;s6;s9;s10;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14801.inp" -scrdir="/scratch/" chk=000073914-Freq.chk nprocshared=8 mem=31GB #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 000073914 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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 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| 0.000845 0.000198 0.042671 0.006601 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.343036e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 788.8843835370 164 384 164 51 51 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11589999999995 AuxInfo=1/0/N:14,12,13,4,9,10,5,6,8,7,11,1,2,3/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.1,14.1/rA:26O1OO1CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s7;s8;s8;s2s3s6;s9;s10;s12s13;s4;s4;s5;s5;s6;s6;s9;s10;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.550754 0.000000 5.181340 2.321365 0.000000 2.803717 3.783304 2.911332 0.000000 2.436627 4.946601 4.434092 1.539082 0.000000 4.331731 2.406020 2.482490 1.539148 2.540744 0.000000 1.265332 6.297158 5.364307 2.563888 1.533665 3.921561 0.000000 2.408409 7.560939 6.827046 3.958854 2.615346 5.155124 1.505368 0.000000 3.703913 7.764799 7.445830 4.540823 3.012860 5.413309 2.567332 1.420948 0.000000 2.824825 8.797729 7.821890 5.075316 3.904583 6.405942 2.512369 1.421461 2.450841 0.000000 5.230704 1.406575 1.248631 2.549593 3.905455 1.516603 5.112544 6.472262 6.868624 7.624567 0.000000 4.865191 9.124720 8.857023 5.951256 4.424156 6.798678 3.854109 2.456884 1.411338 2.825841 8.267541 0.000000 4.232864 10.016092 9.172992 6.366397 5.071967 7.610665 3.816312 2.456918 2.828562 1.408186 8.903196 2.450443 0.000000 5.078708 10.164183 9.635389 6.737964 5.283443 7.781899 4.342601 2.837980 2.448234 2.445916 9.188695 1.414335 1.416191 0.000000 2.731692 4.099450 2.829463 1.103939 2.178138 2.181751 2.802448 4.230543 4.972366 5.190611 2.789575 6.351641 6.521765 7.019820 0.000000 2.718991 4.087073 2.869436 1.104027 2.177343 2.181957 2.795375 4.229339 4.974910 5.188658 2.799157 6.355506 6.522092 7.022585 1.755275 0.000000 3.152037 5.069109 4.883418 2.189770 1.110259 2.780239 2.158400 2.857505 2.916639 4.194387 4.203963 4.260016 5.217176 5.245789 3.101901 2.553891 0.000000 3.154270 5.085567 4.861526 2.189581 1.110129 2.785704 2.159469 2.852026 2.908927 4.188371 4.201759 4.251089 5.209292 5.236741 2.550191 3.101150 1.769865 0.000000 4.801282 2.627869 3.159364 2.199870 2.797033 1.108494 4.236432 5.312662 5.387676 6.618199 2.129376 6.719650 7.739258 7.785341 2.567463 3.111020 3.120611 2.582423 0.000000 4.797528 2.598343 3.183632 2.201321 2.805592 1.107914 4.238959 5.321520 5.402690 6.625205 2.131106 6.736441 7.749417 7.799710 3.111555 2.563717 2.586063 3.140937 1.764946 0.000000 4.061604 7.017789 6.986857 4.162399 2.646793 4.758134 2.806450 2.189995 1.094950 3.449003 6.261888 2.167612 3.923442 3.434734 4.718181 4.721721 2.370484 2.364069 4.634192 4.651875 0.000000 2.458498 8.881977 7.636967 5.099287 4.198615 6.552287 2.672683 2.163866 3.432152 1.094997 7.616220 3.920536 2.188908 3.448373 5.073450 5.068707 4.629720 4.625493 6.868622 6.871505 4.341017 0.000000 5.835942 9.479797 9.458775 6.593868 5.055974 7.249543 4.740423 3.448695 2.176295 3.921199 8.754552 1.095359 3.442851 2.178628 7.060841 7.066208 4.761847 4.752837 7.071227 7.090816 2.492706 5.015881 0.000000 4.883767 10.960648 9.978732 7.249195 6.039570 8.562314 4.685808 3.448673 3.923830 2.173990 9.798259 3.442748 1.095269 2.180662 7.330787 7.330543 6.226428 6.218640 8.726791 8.735719 5.018699 2.527731 4.347441 0.000000 6.150120 11.199444 10.723655 7.822063 6.352817 8.830769 5.438173 3.933621 3.440312 3.438657 10.254823 2.179358 2.182138 1.095642 8.105654 8.109218 6.268645 6.259116 8.798798 8.814358 4.336568 4.357586 2.508521 2.512716 0.000000 7.193569 0.995633 2.392617 4.511874 5.794550 3.273078 7.068886 8.394395 8.679610 9.580867 1.970773 10.054249 10.839411 11.054745 4.698611 4.693867 5.966568 5.975946 3.537265 3.519340 7.968472 9.586679 10.441683 11.752998 12.103141 0.000000 C11H12O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11589999999995 AuxInfo=1/0/N:14,12,13,4,9,10,5,6,8,7,11,1,2,3/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.1,14.1/rA:26O1OO1CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s7;s8;s8;s2s3s6;s9;s10;s12s13;s4;s4;s5;s5;s6;s6;s9;s10;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.2724689 0.2212139 0.2023640 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= 5886 NPrTT= 30220 LenC2= 5143 LenP2D= 17328. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.01D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 159 159 159 159 159 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -650.913946999393 -651.006598789746 -0.092651790353 -651.075876067051 -0.069277277305 -650.594895279726 0.480980787325 -651.193472866955 -0.598577587229 -651.226131788349 -0.032658921394 -651.228361038107 -0.002229249757 -651.228439651065 -0.000078612959 -651.228455284882 -0.000015633816 -651.228458783719 -0.000003498837 -651.228516713434 -0.000057929715 -651.228516787188 -0.000000073754 -651.228516802765 -0.000000015577 -651.228516861708 -0.000000058943 -651.228516868449 -0.000000006741 -651.228516868729 -0.000000000280 -651.228516868786 -0.000000000057 -651.228516868786 0.000000000000 -651.228516869 18 6.480626162929e+02 -3.098222522546e+03 1.010047005847e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93885053. IVT= 101858 IEndB= 101858 NGot= 4160749568 MDV= 4069110496 LenX= 4069110496 LenY= 4069083159 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= 13530 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 4160749140 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790986. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.11D-15 1.23D-09 XBig12= 2.94D+02 1.13D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.11D-15 1.23D-09 XBig12= 1.05D+02 2.00D+00. 78 vectors produced by pass 2 Test12= 7.11D-15 1.23D-09 XBig12= 3.87D-01 7.69D-02. 78 vectors produced by pass 3 Test12= 7.11D-15 1.23D-09 XBig12= 2.09D-04 1.42D-03. 55 vectors produced by pass 4 Test12= 7.11D-15 1.23D-09 XBig12= 4.91D-08 2.53D-05. 7 vectors produced by pass 5 Test12= 7.11D-15 1.23D-09 XBig12= 4.47D-12 2.45D-07. 2 vectors produced by pass 6 Test12= 7.11D-15 1.23D-09 XBig12= 6.13D-16 3.18D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 376 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.913 6.999 130.421 0.372 -0.035 63.315 282.160 25.830 301.630 0.925 -0.447 100.495 (Enter /mnt/data/applications/G09/g09/l716.exe) PT720.600S Tue Jun 6 21:50:19 2017 -18.81130 -18.76951 -18.75675 -10.04029 -9.99280 -9.92772 -9.92622 -9.92538 -9.92309 -9.92253 -9.92076 -9.91820 -9.91493 -9.90173 -1.01767 -0.95231 -0.93805 -0.79222 -0.74175 -0.70703 -0.69064 -0.67517 -0.60315 -0.56975 -0.55573 -0.52794 -0.49991 -0.46981 -0.44588 -0.44448 -0.42572 -0.41492 -0.40931 -0.40818 -0.40199 -0.38811 -0.36540 -0.36332 -0.34522 -0.34124 -0.33433 -0.32178 -0.31677 -0.31643 -0.30828 -0.29847 -0.27771 -0.24342 -0.23985 -0.23537 -0.20604 -0.09946 -0.05287 -0.05206 -0.01247 0.03701 0.06991 0.07888 0.09612 0.10547 0.11697 0.11979 0.12797 0.13030 0.14475 0.14789 0.15780 0.15884 0.17816 0.17917 0.19233 0.19630 0.21065 0.21641 0.22785 0.23316 0.24776 0.25896 0.26017 0.27146 0.27399 0.28410 0.28706 0.30572 0.31307 0.31910 0.32370 0.33316 0.35394 0.35924 0.36454 0.36962 0.37217 0.37926 0.39348 0.39555 0.40262 0.41078 0.42376 0.44808 0.44886 0.45411 0.47744 0.47876 0.48366 0.49462 0.51489 0.53300 0.57935 0.58420 0.60359 0.61378 0.62278 0.63755 0.64216 0.65960 0.68698 0.71889 0.76624 0.77562 0.78259 0.80499 0.81078 0.86591 0.87636 0.88546 0.90045 0.90767 0.93941 0.95200 0.96171 0.96761 0.99208 1.03425 1.04329 1.04887 1.09731 1.10582 1.13464 1.14104 1.15938 1.20342 1.28628 1.29548 1.36078 1.45386 1.49550 1.56313 1.65996 1.68126 22.29579 22.40586 22.49234 22.53937 22.54749 22.58826 22.63706 22.66661 22.67797 22.68053 22.76404 41.45154 41.52060 41.54023 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O C C C C C C C C C C C H H H H H H H H H H H H -0.212960 -0.419273 -0.223668 -0.377066 -0.511409 -0.474246 0.116033 0.284977 -0.342997 -0.345916 0.172162 -0.247189 -0.229339 -0.223702 0.240733 0.239406 0.231274 0.231638 0.245612 0.245898 0.244486 0.279107 0.230861 0.234527 0.234241 0.376811 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O C C C C C C C C C C C -0.212960 -0.042462 -0.223668 0.103072 -0.048497 0.017264 0.116033 0.284977 -0.098511 -0.066809 0.172162 -0.016327 0.005188 0.010539 0.00000 -7.49458338e-01 -1.71676011e+00 5.86329099e-03 1.79912861e+02 6.99864490e+00 1.30421205e+02 3.71596746e-01 -3.54448979e-02 6.33150106e+01 -21.7018 -11.5929 -6.6246 -2.8513 -0.0010 -0.0006 -0.0005 28.0852 49.4619 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -14.0437 27.9504 48.2524 58.5041 68.1552 108.7596 145.5382 160.0145 221.8514 267.3601 368.9027 400.0626 415.1343 445.3302 478.0357 499.9904 567.5099 590.4635 613.6553 636.0075 648.6169 696.9244 729.5961 771.3544 772.9417 854.9942 860.9097 869.4505 944.9085 975.6038 990.1608 991.4500 1011.1181 1022.8416 1030.8038 1056.1728 1076.3127 1087.6488 1093.4472 1139.9134 1173.4987 1187.8147 1206.8006 1242.2639 1254.0870 1281.9977 1284.3453 1315.3858 1346.7833 1376.8831 1389.1107 1430.6661 1436.2839 1438.6287 1469.0283 1479.7987 1573.2827 1601.1848 1614.8378 1674.9139 2958.3029 2985.2218 3005.7473 3027.3645 3031.8655 3088.4482 3130.0062 3139.4163 3151.0141 3160.2741 3170.8200 3514.8992 10.9695 4.4643 2.0677 5.9199 3.2953 2.5733 6.9199 3.6608 6.3287 6.0079 6.0421 2.8126 3.1958 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