Gaussian 09 GINC-KIMIK2075 CBGUSER 000078357 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 194.12259999999992 0 1 AuxInfo=1/0/N:15,14,11,12,9,10,13,5,6,7,8,4,2,3,1/E:(3,4)(5,6)(8,9)(10,11)(13,14)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:22OO1O1NC3C3C3C3C3C3C3C3CC2C2HHHHHHH/rB:;;s1;;s5;s2s4s5;s3s4s6;s5;s6;s9;s10s11;s1;s13;s14;s9;s10;s11;s12;s13;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23931.inp" -scrdir="/scratch/" chk=000078357.chk nprocshared=4 mem=3GB #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 000078357 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 2 3 4 4 5 5 5 6 6 9 9 10 10 11 11 12 13 13 13 14 15 4 13 7 8 7 8 6 7 9 8 10 11 16 12 17 12 18 19 14 20 21 15 22 1.3803 1.4442 1.2153 1.2152 1.3598 1.3599 1.3932 1.4664 1.3791 1.4664 1.3791 1.398 1.0835 1.3981 1.0835 1.4108 1.0871 1.087 1.4633 1.0961 1.0961 1.2004 1.0649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 1 1 7 6 6 7 5 5 8 2 2 4 3 3 4 5 5 11 6 6 12 9 9 12 10 10 11 1 1 1 14 14 20 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 13 7 8 8 7 9 9 8 10 10 4 5 5 4 6 6 11 16 16 12 17 17 12 18 18 11 19 19 14 20 21 20 21 21 110.3393 122.2342 122.232 115.5339 108.0188 121.9457 130.033 108.0225 121.9457 130.0293 130.8612 124.9679 104.1579 130.8527 124.9825 104.152 117.0123 122.0091 120.9786 117.014 122.0081 120.9779 121.045 119.6225 119.3324 121.0369 119.6217 119.3414 110.5067 109.0313 109.0381 109.8268 109.8268 108.5749 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A35 A36 A37 A38 13 14 13 14 14 15 14 15 15 22 15 22 3 3 3 3 -1 -1 -2 -2 180.0505 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9919 179.845 180.0035 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 13 13 4 4 4 1 1 8 8 1 1 7 7 7 7 9 9 6 6 9 9 6 6 7 7 5 5 10 10 5 5 8 8 5 5 16 16 6 6 17 17 9 9 18 18 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 4 4 13 13 13 7 7 7 7 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 7 8 14 20 21 2 5 2 5 3 6 3 6 8 10 8 10 2 4 2 4 11 16 11 16 3 4 3 4 12 17 12 17 12 18 12 18 11 19 11 19 10 19 10 19 -89.9961 90.0045 -180.0 -59.1977 59.1934 -4.7751 176.5188 175.2243 -3.4817 4.7672 -176.519 -175.2323 3.4815 0.0 179.4693 -179.4693 0.0 -176.8538 1.952 2.5581 -178.6361 -0.1655 179.827 -179.5065 0.4861 176.8608 -1.9519 -2.5512 178.6362 0.1602 -179.8209 179.5011 -0.4799 0.1695 -179.9406 -179.8231 0.0667 -0.1531 179.9392 179.8282 -0.0796 -0.0113 179.8967 -179.9015 0.0065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 116 132 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= 5460 NPrTT= 28777 LenC2= 4955 LenP2D= 17154. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 6.57D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00459 0.01107 0.01258 0.01555 0.01648 0.01680 0.01894 0.02001 0.02015 0.02039 0.02058 0.02087 0.02242 0.02247 0.02269 0.03418 0.03785 0.05010 0.08023 0.10780 0.10960 0.13492 0.15997 0.16000 0.16000 0.16013 0.16038 0.22000 0.22210 0.22710 0.23527 0.24525 0.24598 0.24996 0.25000 0.25041 0.27745 0.29773 0.34122 0.34175 0.34299 0.35147 0.35158 0.35574 0.35581 0.37039 0.37949 0.39519 0.40129 0.42915 0.43613 0.45789 0.46875 0.48101 0.49387 0.50713 0.51696 0.93353 0.97522 1.06360 RFO step: Lambda=-2.82125878D-07. 1 2 0.00048938 0.00000066 0.00000105 0.00000096 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 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 2.67745 2.88263 2.36272 2.36272 2.71336 2.71336 2.68136 2.83362 2.65057 2.83363 2.65057 2.68255 2.06818 2.68255 2.06818 2.67905 2.06956 2.06956 2.75666 2.08942 2.08942 2.32758 2.03205 1.90749 2.14174 2.14175 1.98849 1.90671 2.11867 2.25781 1.90671 2.11867 2.25780 2.19834 2.27334 1.81142 2.19834 2.27333 1.81142 2.05260 2.10703 2.12355 2.05260 2.10703 2.12355 2.11191 2.08801 2.08326 2.11191 2.08801 2.08326 1.87437 1.88400 1.88403 1.94457 1.94464 1.92932 3.15337 3.13801 3.11129 3.15756 -1.65583 1.65588 3.14128 -1.04331 1.04256 0.16301 -2.99174 -3.13506 -0.00663 -0.16301 2.99174 3.13507 0.00663 0.00000 -3.14054 3.14054 0.00000 3.13146 0.00383 -0.00897 -3.13660 0.00251 3.14137 -3.14037 -0.00151 -3.13146 -0.00383 0.00896 3.13660 -0.00251 -3.14136 3.14037 0.00152 -0.00250 3.13801 -3.14133 -0.00081 0.00250 -3.13801 3.14133 0.00081 0.00000 3.14052 -3.14052 0.00000 0.00019 -0.00023 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00004 -0.00001 -0.00001 -0.00002 -0.00002 0.00003 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 -0.00002 0.00005 -0.00003 -0.00002 0.00005 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00004 0.00003 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00003 -0.00006 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00005 0.00000 0.00002 -0.00003 -0.00005 0.00000 -0.00002 0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00004 0.00002 -0.00003 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00002 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00014 0.00018 -0.00001 -0.00002 -0.00001 0.00000 0.00003 0.00004 0.00001 0.00004 0.00001 0.00000 0.00002 0.00000 0.00002 0.00003 0.00001 0.00001 0.00004 0.00003 0.00001 0.00002 0.00002 0.00006 0.00004 0.00005 -0.00006 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00003 0.00003 -0.00010 0.00006 0.00004 -0.00010 0.00006 0.00000 0.00003 -0.00002 0.00000 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00012 -0.00013 0.00011 0.00002 0.00003 -0.00034 0.00013 -0.00021 -0.00263 0.00008 -0.00005 -0.00007 0.00003 -0.00007 -0.00023 -0.00080 -0.00010 -0.00067 0.00023 0.00080 0.00011 0.00068 0.00000 -0.00009 0.00009 0.00000 -0.00021 0.00039 -0.00031 0.00029 0.00005 0.00001 0.00016 0.00012 0.00021 -0.00039 0.00031 -0.00029 -0.00006 -0.00001 -0.00017 -0.00012 -0.00005 -0.00004 -0.00001 0.00000 0.00006 0.00004 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00042 -0.00062 0.00006 0.00006 -0.00009 -0.00009 -0.00005 0.00004 -0.00001 0.00004 -0.00001 0.00003 -0.00003 0.00003 -0.00003 -0.00005 -0.00001 -0.00001 -0.00003 -0.00002 0.00000 -0.00003 -0.00004 -0.00006 -0.00027 -0.00028 0.00015 0.00002 0.00002 -0.00004 0.00002 0.00002 -0.00003 -0.00005 0.00014 -0.00010 -0.00006 0.00015 -0.00010 -0.00002 -0.00002 0.00005 -0.00002 -0.00002 0.00005 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 -0.00018 0.00034 0.00034 -0.00016 -0.00011 -0.00020 0.00044 -0.00017 0.00030 -0.00126 -0.00158 0.00142 0.00017 0.00007 0.00021 0.00238 0.00172 -0.00041 -0.00107 -0.00239 -0.00173 0.00041 0.00107 0.00000 0.00035 -0.00035 0.00000 -0.00008 0.00062 0.00030 0.00100 0.00005 -0.00001 -0.00037 -0.00044 0.00009 -0.00062 -0.00030 -0.00100 -0.00005 0.00001 0.00038 0.00043 -0.00005 -0.00001 0.00001 0.00006 0.00005 0.00000 -0.00001 -0.00006 0.00000 0.00005 -0.00004 0.00000 0.00028 -0.00044 0.00004 0.00005 -0.00009 -0.00010 -0.00002 0.00008 0.00000 0.00008 0.00000 0.00002 -0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 -0.00024 -0.00024 0.00009 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00004 -0.00004 -0.00002 0.00005 -0.00004 -0.00003 0.00000 0.00002 -0.00003 0.00000 0.00002 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 -0.00010 0.00022 0.00021 -0.00005 -0.00008 -0.00017 0.00009 -0.00004 0.00008 -0.00389 -0.00150 0.00138 0.00010 0.00010 0.00014 0.00215 0.00093 -0.00052 -0.00174 -0.00216 -0.00093 0.00052 0.00175 0.00000 0.00026 -0.00026 0.00000 -0.00029 0.00101 -0.00001 0.00129 0.00011 0.00000 -0.00021 -0.00032 0.00030 -0.00101 0.00001 -0.00129 -0.00010 0.00000 0.00021 0.00031 -0.00011 -0.00005 0.00000 0.00006 0.00010 0.00005 0.00000 -0.00006 0.00000 0.00006 -0.00006 0.00000 2.67773 2.88219 2.36277 2.36277 2.71326 2.71326 2.68134 2.83370 2.65057 2.83370 2.65057 2.68257 2.06816 2.68257 2.06816 2.67903 2.06956 2.06956 2.75667 2.08943 2.08943 2.32758 2.03203 1.90749 2.14151 2.14151 1.98858 1.90670 2.11868 2.25780 1.90670 2.11868 2.25780 2.19832 2.27338 1.81138 2.19832 2.27338 1.81138 2.05258 2.10703 2.12358 2.05258 2.10703 2.12358 2.11192 2.08803 2.08323 2.11192 2.08803 2.08323 1.87427 1.88422 1.88424 1.94452 1.94456 1.92914 3.15346 3.13797 3.11137 3.15366 -1.65733 1.65725 3.14137 -1.04320 1.04270 0.16517 -2.99082 -3.13558 -0.00838 -0.16516 2.99082 3.13558 0.00838 0.00000 -3.14028 3.14028 0.00000 3.13117 0.00484 -0.00897 -3.13531 0.00262 3.14137 -3.14058 -0.00183 -3.13117 -0.00484 0.00897 3.13531 -0.00262 -3.14137 3.14058 0.00183 -0.00261 3.13797 -3.14133 -0.00075 0.00261 -3.13797 3.14133 0.00075 0.00000 3.14058 -3.14058 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000228 0.000035 0.002373 0.000489 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.025075e-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 2 3 4 4 5 5 5 6 6 9 9 10 10 11 11 12 13 13 13 14 15 4 13 7 8 7 8 6 7 9 8 10 11 16 12 17 12 18 19 14 20 21 15 22 1.4168 1.5254 1.2503 1.2503 1.4358 1.4358 1.4189 1.4995 1.4026 1.4995 1.4026 1.4195 1.0944 1.4195 1.0944 1.4177 1.0952 1.0952 1.4588 1.1057 1.1057 1.2317 1.0753 -DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 1 1 7 6 6 7 5 5 8 2 2 4 3 3 4 5 5 11 6 6 12 9 9 12 10 10 11 1 1 1 14 14 20 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 13 7 8 8 7 9 9 8 10 10 4 5 5 4 6 6 11 16 16 12 17 17 12 18 18 11 19 19 14 20 21 20 21 21 109.2909 122.7128 122.7131 113.9319 109.2464 121.3907 129.3628 109.2465 121.3908 129.3627 125.9554 130.2526 103.787 125.9557 130.2524 103.7868 117.6055 120.7238 121.6705 117.6055 120.7238 121.6705 121.0036 119.6344 119.362 121.0036 119.6343 119.362 107.3934 107.9452 107.9472 111.4154 111.4199 110.5417 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A35 A36 A37 13 14 13 14 15 14 15 22 15 3 3 3 -1 -1 -2 180.6746 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.7947 178.2637 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 13 13 4 4 4 1 1 8 8 1 1 7 7 7 7 9 9 6 6 9 9 6 6 7 7 5 5 10 10 5 5 8 8 5 5 16 16 6 6 17 17 9 9 18 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 4 4 13 13 13 7 7 7 7 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 7 8 14 20 21 2 5 2 5 3 6 3 6 8 10 8 10 2 4 2 4 11 16 11 16 3 4 3 4 12 17 12 17 12 18 12 18 11 19 11 19 10 19 10 -94.8721 94.8748 179.9818 -59.777 59.7343 9.3398 -171.4143 -179.6258 -0.3799 -9.3396 171.4143 179.626 0.3799 -0.0001 -179.9396 179.9395 0.0 179.4195 0.2194 -0.5137 -179.7138 0.144 179.987 -179.9298 -0.0868 -179.4197 -0.2193 0.5135 179.7139 -0.144 -179.9868 179.9299 0.087 -0.1434 179.795 -179.9848 -0.0465 0.1434 -179.795 179.9847 0.0463 0.0 179.9385 -179.9386 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 194.12259999999992 AuxInfo=1/0/N:15,14,11,12,9,10,13,5,6,7,8,4,2,3,1/E:(3,4)(5,6)(8,9)(10,11)(13,14)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:22OO1O1NC3C3C3C3C3C3C3C3CC2C2HHHHHHH/rB:;;s1;;s5;s2s4s5;s3s4s6;s5;s6;s9;s10s11;s1;s13;s14;s9;s10;s11;s12;s13;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.903039 0.000000 2.902845 4.622500 0.000000 1.380312 2.342708 2.342576 0.000000 3.567143 2.381194 3.479984 2.230418 0.000000 3.567143 3.479984 2.381252 2.230418 1.393200 0.000000 2.399265 1.215316 3.479977 1.359775 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 1.13250 0.85908 0.96203 0.94678 0.85347 1.41849 1.11121 0.13555 0.43217 0.30306 1.13248 0.85917 0.97752 0.83970 1.31448 1.07954 1.00107 0.40555 0.20900 0.34137 1.13248 0.85917 0.97752 0.83964 1.31444 1.07968 1.00107 0.40546 0.20896 0.34133 1.15916 0.83086 0.84154 0.64613 0.86480 1.03368 1.20132 0.08010 0.04640 0.40735 1.17423 0.81374 0.75471 0.44996 0.92219 0.93827 0.80253 -0.00796 -0.19483 0.21698 1.17423 0.81374 0.75471 0.44999 0.92218 0.93827 0.80254 -0.00794 -0.19484 0.21701 1.17435 0.81389 0.79383 0.13367 0.92666 0.87656 0.76866 0.16777 0.08574 0.15266 1.17435 0.81389 0.79384 0.13362 0.92667 0.87657 0.76867 0.16776 0.08578 0.15263 1.17434 0.81399 0.75642 0.53610 0.91767 0.97070 0.74818 0.03843 0.18884 0.20009 1.17434 0.81399 0.75642 0.53613 0.91767 0.97069 0.74816 0.03841 0.18885 0.20012 1.17441 0.81413 0.76001 0.51460 0.93820 0.92397 0.74985 0.11175 -0.00359 0.23138 1.17441 0.81413 0.76001 0.51460 0.93821 0.92397 0.74984 0.11179 -0.00355 0.23140 1.17430 0.81416 0.74986 0.64455 0.86159 1.00676 0.77961 0.08061 0.18301 0.07152 1.17449 0.81398 0.75654 0.24106 0.94673 0.80274 0.82422 -0.09279 0.15633 0.17060 1.17454 0.81404 0.74418 0.54435 0.99145 0.81509 0.76010 0.14203 0.23309 0.21242 0.51556 0.20786 0.51556 0.20788 0.51803 0.23822 0.51806 0.23813 0.51310 0.23652 0.51310 0.23651 0.50224 0.21645 2.7519 -0.0012 2.8010 3.9266 -59.8670 -94.6622 -86.0158 0.0009 -2.5991 0.0013 20.3147 -14.4805 -5.8342 0.0009 -2.5991 0.0013 -37.2353 -0.0111 -9.5914 29.8977 -0.0135 14.7305 -3.2058 -0.0024 8.6186 0.0004 -2610.7445 -844.0250 -174.3571 0.0708 61.0512 0.0022 0.0081 -5.5711 0.0018 -719.2502 -703.3504 -161.3045 0.0002 1.7532 0.0021 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.12259999999992 AuxInfo=1/0/N:15,14,11,12,9,10,13,5,6,7,8,4,2,3,1/E:(3,4)(5,6)(8,9)(10,11)(13,14)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:22OO1O1NC3C3C3C3C3C3C3C3CC2C2HHHHHHH/rB:;;s1;;s5;s2s4s5;s3s4s6;s5;s6;s9;s10s11;s1;s13;s14;s9;s10;s11;s12;s13;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.946619 0.000000 2.946627 4.741796 0.000000 1.416845 2.394383 2.394384 0.000000 3.677374 2.496908 3.600382 2.310044 0.000000 3.677375 3.600382 2.496907 2.310043 1.418914 0.000000 2.503592 1.250299 3.602637 1.435847 1.499486 2.380011 0.000000 2.503594 3.602638 1.250297 1.435846 2.380016 1.499490 2.407475 0.000000 5.015816 3.199624 4.888186 3.688452 1.402623 2.460477 2.623671 3.717177 0.000000 5.015817 4.888187 3.199621 3.688451 2.460477 1.402623 3.717173 2.623672 2.880087 0.000000 6.062300 4.589489 5.271223 4.666616 2.414067 2.799875 3.861589 4.280765 1.419544 2.469450 0.000000 6.062300 5.271225 4.589486 4.666616 2.799876 2.414066 4.280762 3.861591 2.469450 1.419544 1.417693 0.000000 1.525422 3.588847 3.588903 2.400497 4.503146 4.503158 3.331736 3.331762 5.791055 5.791074 6.840109 6.840117 0.000000 2.405260 4.629609 4.630108 3.654060 5.848008 5.848125 4.576236 4.576489 7.134911 7.135105 8.225769 8.225852 1.458761 0.000000 3.477986 5.661297 5.662064 4.811789 7.025919 7.026103 5.714074 5.714455 8.306225 8.306540 9.419095 9.419232 2.690306 1.231704 0.000000 5.420851 3.052870 5.775398 4.227032 2.175700 3.453384 2.920970 4.553581 1.094432 3.974464 2.200969 3.468468 6.143840 7.421565 8.551839 0.000000 5.420853 5.775398 3.052866 4.227030 3.453385 2.175700 4.553577 2.920970 3.974465 1.094432 3.468468 2.200970 6.143872 7.421895 8.552378 5.068802 0.000000 7.085191 5.352031 6.360752 5.704643 3.410978 3.894898 4.784406 5.374867 2.179886 3.453710 1.095163 2.175270 7.844657 9.228397 10.418621 2.535758 4.365756 0.000000 7.085192 6.360754 5.352027 5.704642 3.894899 3.410978 5.374863 4.784408 3.453710 2.179886 2.175270 1.095163 7.844670 9.228527 10.418839 4.365756 2.535758 2.491666 0.000000 2.142137 4.258381 3.084577 2.631917 4.617419 4.329131 3.735531 3.094848 5.927314 5.467895 6.802352 6.610222 1.105675 2.127990 3.256756 6.429718 5.668127 7.834974 7.540404 0.000000 2.142162 3.084475 4.257972 2.631603 4.328688 4.616909 3.094552 3.735085 5.467455 5.926759 6.609715 6.801795 1.105673 2.128043 3.256790 5.667762 6.429156 7.539906 7.834397 1.817406 0.000000 4.478904 6.615622 6.617451 5.844998 8.065288 8.065736 6.732125 6.733034 9.339425 9.340209 10.466236 10.466581 3.765613 2.306994 1.075312 9.556917 9.558267 11.462949 11.463502 4.290141 4.289632 0.000000 1.5449369 0.3382187 0.2839838 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= 158 158 158 158 158 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 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= 5460 NPrTT= 28777 LenC2= 4921 LenP2D= 16940. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 7.08D-04 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= 158 158 158 159 159 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -702.469470467493 -702.209298528655 0.260171938838 -702.600971064249 -0.391672535594 -702.764308545459 -0.163337481210 -702.765248713832 -0.000940168373 -702.767164113515 -0.001915399683 -702.767278950338 -0.000114836823 -702.767287715908 -0.000008765570 -702.767292576534 -0.000004860625 -702.767317859394 -0.000025282860 -702.767317353969 0.000000505425 -702.767318088732 -0.000000734763 -702.767318089203 -0.000000000470 -702.767318106025 -0.000000016822 -702.767318107263 -0.000000001238 -702.767318107317 -0.000000000055 -702.767318107340 -0.000000000023 -702.767318107345 -0.000000000004 -702.767318107 18 7.008662724781e+02 -3.453905391972e+03 1.143976762642e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884445. IVT= 101250 IEndB= 101250 NGot= 402653184 MDV= 311014720 LenX= 311014720 LenY= 310987383 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. 1.08269049e+00 -4.77676978e-04 1.10198545e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.018116963 0.000005127 -0.041438710 -0.032270487 0.054251366 -0.005545848 -0.032311994 -0.054455845 -0.005565345 -0.051208791 -0.000017388 -0.002552372 0.006535709 -0.002970155 0.000596184 0.006548317 0.002935591 0.000597834 0.046275458 0.006862805 0.007319097 0.046305823 -0.006604054 0.007349804 0.004802531 0.012470381 0.000596705 0.004855365 -0.012451734 0.000583664 0.012394471 -0.003649593 0.002460500 0.012252956 0.003650090 0.002469467 -0.016065996 -0.000003664 0.026090448 0.064162216 0.000001004 0.003502434 -0.055645288 -0.000007457 -0.006512269 -0.001802189 0.007444985 -0.000549133 -0.001800596 -0.007446834 -0.000545522 0.005087483 0.002243624 0.001036927 0.005140234 -0.002263172 0.001042223 0.001043102 -0.006961436 0.004957182 0.001049994 0.006963729 0.004947486 -0.007231355 0.000002629 -0.000840756 0.064162216 0.020078897 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -702.794325589750 -702.794342660030 -0.000017070280 -702.794341476883 0.000001183147 -702.794342960415 -0.000001483532 -702.794342983688 -0.000000023273 -702.794343001540 -0.000000017852 -702.794343002115 -0.000000000575 -702.794343002187 -0.000000000073 -702.794343002178 0.000000000010 -702.794343002 9 6.994801011938e+02 -3.406069556477e+03 1.121119652652e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884445. IVT= 101250 IEndB= 101250 NGot= 402653184 MDV= 311014720 LenX= 311014720 LenY= 310987383 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. (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 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 -18.837068 -18.781331 -18.781330 -14.102716 -10.039257 -10.039231 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 1.13269 0.85891 0.97543 0.96025 0.82748 1.41202 1.07591 0.14498 0.45001 0.33435 1.13256 0.85910 0.98190 0.85307 1.29191 1.07653 0.99493 0.40048 0.23493 0.35397 1.13256 0.85910 0.98190 0.85307 1.29194 1.07649 0.99494 0.40051 0.23489 0.35397 1.15937 0.83082 0.83850 0.71910 0.84390 0.99263 1.17115 0.10476 0.10624 0.42691 1.17431 0.81381 0.75118 0.49672 0.90702 0.92113 0.79421 -0.03667 -0.22453 0.22789 1.17431 0.81381 0.75118 0.49672 0.90703 0.92112 0.79421 -0.03667 -0.22452 0.22789 1.17453 0.81391 0.79260 0.22078 0.90059 0.84655 0.74086 0.15113 0.07533 0.16295 1.17453 0.81391 0.79260 0.22077 0.90057 0.84657 0.74086 0.15114 0.07533 0.16295 1.17439 0.81403 0.75599 0.55939 0.90916 0.96155 0.73768 0.04070 0.18065 0.21116 1.17439 0.81403 0.75599 0.55939 0.90916 0.96155 0.73768 0.04070 0.18066 0.21116 1.17444 0.81416 0.75983 0.52567 0.93558 0.91822 0.74069 0.10819 -0.00369 0.23626 1.17444 0.81416 0.75983 0.52567 0.93559 0.91821 0.74069 0.10822 -0.00373 0.23627 1.17441 0.81414 0.75082 0.66800 0.82630 1.00007 0.77701 0.06566 0.18723 0.08844 1.17452 0.81405 0.75954 0.26509 0.93318 0.79317 0.82080 -0.09346 0.16272 0.16378 1.17457 0.81411 0.74706 0.55625 0.96707 0.80949 0.75885 0.14135 0.24251 0.21575 0.51043 0.21868 0.51043 0.21868 0.51389 0.24486 0.51389 0.24486 0.50672 0.23873 0.50672 0.23876 0.49696 0.22298 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 O O O N C C C C C C C C C C C H H H H H H H -0.172029 -0.179378 -0.179373 -0.193387 0.174918 0.174916 0.120762 0.120761 -0.344712 -0.344713 -0.209342 -0.209342 -0.352076 0.206619 -0.427007 0.270883 0.270883 0.241247 0.241247 0.254544 0.254522 0.280058 0.00000 1.27741465e+00 9.86761963e-04 8.97833051e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2469 0.0025 2.2821 3.9686 -56.7580 -94.9342 -86.0162 -0.0115 -2.3749 0.0004 22.4782 -15.6981 -6.7801 -0.0115 -2.3749 0.0004 -32.8215 0.0399 -17.2917 33.4237 0.0978 0.1948 -7.5526 0.0048 0.2405 -0.0020 -2772.1048 -883.3247 -143.1774 -0.6216 114.7948 0.0032 0.0834 -6.7874 0.0727 -769.1603 -747.6476 -158.8562 -0.0267 0.2146 -0.0053 0 -702.794343 9.052E-9 7.358E-5 16.711972,-11.6711505,-5.0408216,-0.0085285,-1.7656876,0.0002742 C01 [X(C11H7N1O3)] 1.2774147 0.0009868 0.8978331 @ -0.000325048 0.000004045 0.000088455 -0.000038988 0.000001454 0.000066048 -0.000040659 -0.000003995 0.000065987 0.000186124 -0.000001851 0.000208895 -0.000038584 -0.000038124 0.000015011 -0.000039591 0.000037061 0.000014919 0.000080016 0.000039363 -0.000150755 0.000083113 -0.000035790 -0.000150080 -0.000002505 0.000010046 0.000016801 -0.000002136 -0.000009768 0.000016705 0.000006322 -0.000023444 -0.000004632 0.000006071 0.000023389 -0.000004589 0.000190928 -0.000024621 -0.000171777 -0.000056132 0.000005753 -0.000012497 0.000045788 0.000044046 -0.000069630 -0.000007273 -0.000007591 -0.000004951 -0.000007277 0.000007629 -0.000004872 -0.000004090 0.000000123 -0.000000351 -0.000004074 -0.000000071 -0.000000329 -0.000008638 0.000012589 0.000017054 -0.000018932 -0.000009271 0.000012529 -0.000004434 -0.000030972 0.000052058 194.12259999999992 AuxInfo=1/0/N:15,14,11,12,9,10,13,5,6,7,8,4,2,3,1/E:(3,4)(5,6)(8,9)(10,11)(13,14)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:22OO1O1NC3C3C3C3C3C3C3C3CC2C2HHHHHHH/rB:;;s1;;s5;s2s4s5;s3s4s6;s5;s6;s9;s10s11;s1;s13;s14;s9;s10;s11;s12;s13;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000078357 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C11H7NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 194.12259999999992 0 1 AuxInfo=1/0/N:15,14,11,12,9,10,13,5,6,7,8,4,2,3,1/E:(3,4)(5,6)(8,9)(10,11)(13,14)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:22OO1O1NC3C3C3C3C3C3C3C3CC2C2HHHHHHH/rB:;;s1;;s5;s2s4s5;s3s4s6;s5;s6;s9;s10s11;s1;s13;s14;s9;s10;s11;s12;s13;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24503.inp" -scrdir="/scratch/" chk=000078357-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 000078357 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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| 0.000326 0.000074 0.006995 0.002137 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.325204e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 882.6754582129 164 388 164 52 52 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 0 194.12259999999992 AuxInfo=1/0/N:15,14,11,12,9,10,13,5,6,7,8,4,2,3,1/E:(3,4)(5,6)(8,9)(10,11)(13,14)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:22OO1O1NC3C3C3C3C3C3C3C3CC2C2HHHHHHH/rB:;;s1;;s5;s2s4s5;s3s4s6;s5;s6;s9;s10s11;s1;s13;s14;s9;s10;s11;s12;s13;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.946618 0.000000 2.946627 4.741796 0.000000 1.416845 2.394383 2.394384 0.000000 3.677373 2.496908 3.600382 2.310044 0.000000 3.677375 3.600382 2.496907 2.310043 1.418915 0.000000 2.503592 1.250299 3.602638 1.435847 1.499486 2.380012 0.000000 2.503593 3.602638 1.250297 1.435846 2.380016 1.499490 2.407475 0.000000 5.015816 3.199625 4.888186 3.688452 1.402623 2.460477 2.623671 3.717177 0.000000 5.015817 4.888187 3.199621 3.688451 2.460477 1.402622 3.717173 2.623673 2.880086 0.000000 6.062299 4.589489 5.271223 4.666616 2.414067 2.799875 3.861589 4.280765 1.419544 2.469449 0.000000 6.062300 5.271225 4.589485 4.666615 2.799876 2.414066 4.280762 3.861591 2.469450 1.419544 1.417693 0.000000 1.525422 3.588846 3.588904 2.400497 4.503146 4.503159 3.331735 3.331762 5.791055 5.791074 6.840109 6.840117 0.000000 2.405260 4.629609 4.630109 3.654061 5.848008 5.848126 4.576236 4.576488 7.134911 7.135106 8.225769 8.225852 1.458761 0.000000 3.477986 5.661297 5.662064 4.811789 7.025919 7.026103 5.714074 5.714455 8.306225 8.306540 9.419095 9.419232 2.690306 1.231704 0.000000 5.420851 3.052871 5.775399 4.227032 2.175700 3.453385 2.920970 4.553581 1.094432 3.974464 2.200970 3.468468 6.143839 7.421565 8.551839 0.000000 5.420853 5.775399 3.052866 4.227030 3.453386 2.175700 4.553578 2.920971 3.974465 1.094433 3.468468 2.200969 6.143873 7.421895 8.552379 5.068802 0.000000 7.085191 5.352031 6.360752 5.704643 3.410979 3.894898 4.784406 5.374867 2.179886 3.453710 1.095163 2.175270 7.844658 9.228397 10.418622 2.535758 4.365756 0.000000 7.085191 6.360754 5.352027 5.704642 3.894899 3.410978 5.374863 4.784408 3.453710 2.179886 2.175269 1.095163 7.844670 9.228527 10.418839 4.365756 2.535758 2.491665 0.000000 2.142137 4.258381 3.084578 2.631918 4.617419 4.329132 3.735531 3.094848 5.927314 5.467896 6.802352 6.610222 1.105675 2.127989 3.256756 6.429718 5.668127 7.834974 7.540404 0.000000 2.142161 3.084475 4.257972 2.631602 4.328687 4.616909 3.094551 3.735084 5.467455 5.926758 6.609714 6.801794 1.105672 2.128043 3.256790 5.667761 6.429156 7.539905 7.834397 1.817405 0.000000 4.478904 6.615622 6.617451 5.844998 8.065287 8.065736 6.732125 6.733033 9.339425 9.340209 10.466236 10.466581 3.765613 2.306994 1.075312 9.556917 9.558267 11.462949 11.463502 4.290140 4.289632 0.000000 C11H7NO3 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 0 194.12259999999992 AuxInfo=1/0/N:15,14,11,12,9,10,13,5,6,7,8,4,2,3,1/E:(3,4)(5,6)(8,9)(10,11)(13,14)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:22OO1O1NC3C3C3C3C3C3C3C3CC2C2HHHHHHH/rB:;;s1;;s5;s2s4s5;s3s4s6;s5;s6;s9;s10s11;s1;s13;s14;s9;s10;s11;s12;s13;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.5449367 0.3382187 0.2839837 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= 5460 NPrTT= 28777 LenC2= 4921 LenP2D= 16940. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 7.08D-04 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= 158 158 158 159 159 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -702.494541409041 -702.050242978909 0.444298430132 -702.516194684269 -0.465951705360 -702.791885627301 -0.275690943032 -702.789853763922 0.002031863379 -702.793933137504 -0.004079373582 -702.794325749200 -0.000392611696 -702.794328372977 -0.000002623777 -702.794342590249 -0.000014217272 -702.794339607828 0.000002982421 -702.794343040481 -0.000003432653 -702.794343069069 -0.000000028589 -702.794343093692 -0.000000024623 -702.794343095298 -0.000000001606 -702.794343095453 -0.000000000155 -702.794343095466 -0.000000000013 -702.794343095459 0.000000000007 -702.794343095 17 6.994801008007e+02 -3.406069542614e+03 1.121119640505e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884713. IVT= 101518 IEndB= 101518 NGot= 402653184 MDV= 311014452 LenX= 311014452 LenY= 310987115 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= 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= 402652796 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93789962. 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 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 8.44D-15 1.45D-09 XBig12= 4.42D+02 1.20D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.44D-15 1.45D-09 XBig12= 2.30D+02 2.98D+00. 66 vectors produced by pass 2 Test12= 8.44D-15 1.45D-09 XBig12= 1.42D+00 2.35D-01. 66 vectors produced by pass 3 Test12= 8.44D-15 1.45D-09 XBig12= 1.06D-03 4.52D-03. 57 vectors produced by pass 4 Test12= 8.44D-15 1.45D-09 XBig12= 2.16D-07 6.19D-05. 16 vectors produced by pass 5 Test12= 8.44D-15 1.45D-09 XBig12= 3.08D-11 6.33D-07. 3 vectors produced by pass 6 Test12= 8.44D-15 1.45D-09 XBig12= 3.87D-15 9.89D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 340 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.627 -0.004 133.587 -10.709 0.001 58.668 380.615 -0.015 347.399 -32.794 0.001 92.629 (Enter /mnt/data/applications/G09/g09/l716.exe) PT857.800S 2017-06-13T11:30:04.000+02:00 -18.83707 -18.78133 -18.78133 -14.10272 -10.03926 -10.03923 -9.98974 -9.95248 -9.95219 -9.94608 -9.94606 -9.94456 -9.94427 -9.93170 -9.92451 -1.03489 -0.98146 -0.97468 -0.86707 -0.80703 -0.73694 -0.71884 -0.70510 -0.65397 -0.63528 -0.59599 -0.57362 -0.53711 -0.50133 -0.49287 -0.48166 -0.45946 -0.44462 -0.43243 -0.43133 -0.42036 -0.41942 -0.39773 -0.38821 -0.36736 -0.36636 -0.35596 -0.34345 -0.34234 -0.27246 -0.27059 -0.26531 -0.26461 -0.25493 -0.25066 -0.24472 -0.22855 -0.13208 -0.08662 -0.05238 -0.03028 -0.00384 -0.00073 0.03275 0.07981 0.08133 0.08755 0.08996 0.09730 0.10335 0.11577 0.12230 0.13604 0.14729 0.15380 0.16540 0.17964 0.18701 0.20106 0.21276 0.21596 0.22417 0.24062 0.25023 0.25351 0.25944 0.27174 0.27275 0.27405 0.28601 0.29698 0.30850 0.31410 0.32946 0.33793 0.34261 0.34695 0.34765 0.36766 0.36958 0.39695 0.40576 0.41282 0.41879 0.42365 0.42993 0.43145 0.43635 0.45806 0.47428 0.51742 0.52259 0.52736 0.54835 0.58466 0.58787 0.59653 0.61022 0.64401 0.64934 0.68456 0.69906 0.70783 0.75776 0.76113 0.77735 0.80408 0.81983 0.83119 0.85902 0.86434 0.88390 0.90857 0.90862 0.92574 0.92792 0.96877 0.97434 0.98323 1.01850 1.05627 1.06131 1.10690 1.11964 1.15082 1.18135 1.24278 1.26227 1.30645 1.37219 1.42875 1.64475 1.70684 1.71031 22.22377 22.33655 22.45581 22.51862 22.54761 22.54994 22.58206 22.64926 22.66032 22.73388 22.75600 31.43308 41.47962 41.52445 41.53951 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 O O O N C C C C C C C C C C C H H H H H H H -0.172029 -0.179377 -0.179372 -0.193385 0.174918 0.174915 0.120759 0.120759 -0.344712 -0.344712 -0.209341 -0.209341 -0.352077 0.206619 -0.427007 0.270883 0.270883 0.241246 0.241247 0.254545 0.254522 0.280058 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O N C C C C C C C C C C C -0.172029 -0.179377 -0.179372 -0.193385 0.174918 0.174915 0.120759 0.120759 -0.073829 -0.073829 0.031905 0.031905 0.156990 0.206619 -0.146949 0.00000 -1.27875640e+00 -8.00579257e-04 8.95920190e-01 2.16626583e+02 -4.26351801e-03 1.33587408e+02 -1.07085490e+01 8.89680667e-04 5.86680823e+01 -15.8299 -7.3995 -5.3185 -0.0010 -0.0009 -0.0008 10.7200 34.0384 44.4347 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 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