Gaussian 09 GINC-KIMIK2020 CBGUSER 000166578 EM64L-G09RevD.01 10-Sep-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 186.05599999999993 0 1 AuxInfo=1/0/N:11,9,13,10,12,8,5,7,1,2,6,3,4/E:(12,13)/CRV:3.3,5.3,8.1,11.1,12.1,13.1/rA:20OOO1O1OO1O1NCCCC3C3HHHHHHH/rB:;;;;;;s3s4;s8;s1s9;s9;s2s6s10;s5s7s11;s9;s10;s11;s11;s1;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15971.inp" -scrdir="/scratch/" chk=000166578.chk nprocshared=4 mem=7GB #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 000166578 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 16 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 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 (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 1 1 2 2 3 4 5 5 6 7 8 9 9 9 10 10 11 11 11 10 18 12 19 8 8 13 20 12 13 9 10 11 14 12 15 13 16 17 1.4212 0.9725 1.357 0.981 1.2372 1.2373 1.3588 0.981 1.2227 1.2231 1.4864 1.5346 1.5305 1.097 1.5169 1.0961 1.5129 1.0972 1.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 12 13 3 3 4 8 8 8 10 10 11 1 1 1 9 9 12 9 9 9 13 13 16 2 2 6 5 5 7 1 2 5 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 18 19 20 4 9 9 10 11 14 11 14 14 9 12 15 12 15 15 13 16 17 16 17 17 6 10 10 7 11 11 107.566 111.9006 111.8593 125.8548 117.1831 116.9546 107.9899 106.3121 106.871 114.57 110.2638 110.4455 110.391 108.659 106.865 113.0314 110.0808 107.5864 112.5163 111.079 110.7214 108.2874 106.824 107.1698 123.6421 110.9091 125.4279 122.9978 111.4895 125.4995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 19 19 20 20 3 3 3 4 4 4 8 8 8 11 11 11 14 14 14 8 8 8 10 10 10 14 14 14 1 1 9 9 15 15 9 9 16 16 17 17 1 1 1 2 2 5 5 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 10 10 10 12 12 13 13 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 9 12 15 6 10 7 11 10 11 14 10 11 14 1 12 15 1 12 15 1 12 15 13 16 17 13 16 17 13 16 17 2 6 2 6 2 6 5 7 5 7 5 7 171.7038 -63.8197 52.0044 0.5277 178.9448 -0.4443 -179.1883 118.8972 -117.6984 0.2768 -62.0415 61.363 179.3382 67.1247 -54.8073 -175.1369 -51.1158 -173.0478 66.6226 -176.4421 61.6259 -58.7037 173.6737 -64.7372 54.2142 -67.1405 54.4485 173.4 58.0906 179.6796 -61.3689 176.9005 -4.7167 -60.2003 118.1825 61.5435 -120.0738 149.699 -29.0071 26.5347 -152.1713 -88.5993 92.6947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 120 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 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 22449 LenC2= 3987 LenP2D= 13975. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 3.20D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.00254 0.00386 0.00598 0.00800 0.01678 0.02188 0.02240 0.03689 0.03927 0.04176 0.04509 0.04690 0.04793 0.05234 0.05506 0.06401 0.06555 0.07998 0.09187 0.13046 0.15442 0.16015 0.16249 0.16466 0.18443 0.20081 0.22038 0.23329 0.24060 0.24599 0.24762 0.25752 0.26758 0.27287 0.29011 0.30635 0.31514 0.32539 0.33995 0.34047 0.34113 0.34356 0.38821 0.44345 0.47493 0.51247 0.51459 0.52723 0.53138 0.76448 0.84892 0.92025 0.93754 RFO step: Lambda=-3.07766053D-07. 1 2 3 0.00120555 0.00000129 0.00000000 0.00000121 0.00000016 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.74248 1.88374 2.61794 1.87962 2.42739 2.42300 2.63267 1.88199 2.36129 2.36800 2.93237 2.91585 2.90431 2.09030 2.89399 2.09769 2.86190 2.08868 2.08590 1.88427 1.92762 1.91386 2.17476 2.05051 2.05714 1.93410 1.90705 1.82689 1.95625 1.89830 1.93714 1.92041 1.91987 1.91500 2.00637 1.83596 1.86227 1.94058 1.91797 1.92583 1.90501 1.90280 1.87016 2.17413 1.95438 2.15174 2.13973 1.93481 2.20864 -2.22738 0.00027 2.04381 -0.06303 -3.12442 0.01097 -3.13083 0.41954 2.58349 -1.62395 -2.76242 -0.59848 1.47727 1.19775 -0.98104 -3.02400 -0.93779 -3.11657 1.12365 -3.08630 1.01810 -1.02486 2.82127 -1.35084 0.70769 -1.31107 0.80000 2.85854 0.81538 2.92645 -1.29820 -3.03766 0.18293 -0.85859 2.36200 1.16937 -1.89322 -3.10476 0.03662 1.05976 -2.08204 -0.97773 2.16366 -0.00009 -0.00007 0.00021 -0.00001 0.00005 0.00000 -0.00009 -0.00002 -0.00020 0.00000 -0.00014 -0.00010 0.00002 0.00001 0.00003 0.00002 -0.00003 0.00003 0.00001 0.00000 -0.00002 0.00005 0.00003 -0.00006 0.00004 -0.00007 0.00004 0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00005 -0.00002 -0.00008 0.00002 0.00001 0.00007 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 -0.00004 -0.00006 0.00010 0.00001 -0.00002 0.00001 0.00003 -0.00002 0.00001 0.00002 0.00002 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00003 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00003 0.00001 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00007 -0.00002 0.00010 -0.00002 -0.00001 0.00003 -0.00004 0.00000 -0.00008 0.00001 -0.00009 0.00013 0.00001 0.00000 -0.00002 0.00001 -0.00003 0.00003 -0.00001 0.00022 -0.00004 0.00004 -0.00006 -0.00001 0.00007 0.00013 -0.00010 0.00004 -0.00002 -0.00009 0.00005 0.00017 0.00002 -0.00013 -0.00015 -0.00002 0.00009 0.00005 -0.00008 0.00003 -0.00007 0.00006 0.00001 0.00001 -0.00008 0.00009 0.00003 -0.00006 0.00003 0.00108 0.00104 0.00108 0.00023 -0.00001 0.00026 0.00012 0.00033 0.00031 0.00034 0.00029 0.00027 0.00031 0.00020 0.00015 0.00013 0.00026 0.00021 0.00019 0.00027 0.00021 0.00019 -0.00035 -0.00046 -0.00048 -0.00028 -0.00039 -0.00041 -0.00037 -0.00048 -0.00050 -0.00042 -0.00065 -0.00028 -0.00051 -0.00033 -0.00055 0.00072 0.00057 0.00084 0.00069 0.00083 0.00068 -0.00024 -0.00012 0.00040 0.00001 0.00007 0.00005 -0.00012 -0.00002 -0.00019 0.00002 -0.00033 -0.00024 0.00004 0.00004 0.00014 0.00005 -0.00009 0.00009 0.00003 -0.00016 -0.00009 0.00024 0.00010 -0.00014 0.00006 -0.00027 0.00030 0.00008 0.00006 -0.00020 0.00003 0.00017 0.00028 -0.00016 -0.00016 -0.00017 0.00000 0.00023 -0.00012 -0.00006 -0.00006 0.00010 -0.00010 -0.00020 -0.00027 0.00044 0.00003 -0.00003 0.00000 0.00192 0.00205 0.00212 0.00052 0.00091 0.00014 0.00016 -0.00230 -0.00220 -0.00198 -0.00192 -0.00182 -0.00159 0.00014 -0.00025 -0.00005 -0.00009 -0.00048 -0.00028 -0.00002 -0.00041 -0.00021 0.00017 0.00017 -0.00007 0.00008 0.00008 -0.00016 -0.00012 -0.00012 -0.00036 0.00034 0.00076 0.00068 0.00110 0.00037 0.00079 0.00127 0.00129 0.00131 0.00133 0.00140 0.00142 -0.00030 -0.00014 0.00050 -0.00001 0.00007 0.00008 -0.00017 -0.00003 -0.00027 0.00003 -0.00042 -0.00011 0.00006 0.00004 0.00012 0.00006 -0.00012 0.00012 0.00002 0.00007 -0.00013 0.00028 0.00003 -0.00015 0.00014 -0.00015 0.00020 0.00012 0.00003 -0.00028 0.00008 0.00035 0.00030 -0.00028 -0.00031 -0.00019 0.00009 0.00028 -0.00020 -0.00003 -0.00013 0.00016 -0.00009 -0.00019 -0.00035 0.00052 0.00006 -0.00009 0.00003 0.00301 0.00309 0.00320 0.00075 0.00090 0.00040 0.00028 -0.00198 -0.00190 -0.00164 -0.00162 -0.00154 -0.00129 0.00035 -0.00010 0.00008 0.00017 -0.00028 -0.00009 0.00025 -0.00020 -0.00002 -0.00018 -0.00030 -0.00055 -0.00020 -0.00032 -0.00057 -0.00049 -0.00060 -0.00086 -0.00008 0.00011 0.00039 0.00059 0.00005 0.00024 0.00199 0.00186 0.00215 0.00202 0.00224 0.00211 2.74217 1.88360 2.61844 1.87960 2.42745 2.42308 2.63251 1.88197 2.36102 2.36803 2.93195 2.91573 2.90436 2.09034 2.89411 2.09775 2.86178 2.08880 2.08592 1.88434 1.92750 1.91415 2.17479 2.05036 2.05727 1.93395 1.90725 1.82701 1.95628 1.89802 1.93722 1.92076 1.92016 1.91472 2.00606 1.83577 1.86235 1.94086 1.91777 1.92580 1.90488 1.90296 1.87007 2.17394 1.95403 2.15226 2.13979 1.93473 2.20867 -2.22437 0.00335 2.04701 -0.06228 -3.12352 0.01137 -3.13054 0.41757 2.58159 -1.62559 -2.76404 -0.60002 1.47598 1.19809 -0.98114 -3.02392 -0.93762 -3.11685 1.12356 -3.08605 1.01790 -1.02488 2.82109 -1.35114 0.70714 -1.31127 0.79969 2.85797 0.81489 2.92585 -1.29906 -3.03774 0.18304 -0.85819 2.36259 1.16942 -1.89298 -3.10277 0.03848 1.06191 -2.08002 -0.97549 2.16576 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000206 0.000046 0.004586 0.001206 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.306643e-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 1 1 2 2 3 4 5 5 6 7 8 9 9 9 10 10 11 11 11 10 18 12 19 8 8 13 20 12 13 9 10 11 14 12 15 13 16 17 1.4513 0.9968 1.3854 0.9947 1.2845 1.2822 1.3932 0.9959 1.2495 1.2531 1.5517 1.543 1.5369 1.1061 1.5314 1.1101 1.5145 1.1053 1.1038 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 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 10 12 13 3 3 4 8 8 8 10 10 11 1 1 1 9 9 12 9 9 9 13 13 16 2 2 6 5 5 7 1 2 5 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 18 19 20 4 9 9 10 11 14 11 14 14 9 12 15 12 15 15 13 16 17 16 17 17 6 10 10 7 11 11 107.9608 110.4447 109.6563 124.6045 117.4857 117.8653 110.8155 109.2657 104.673 112.0847 108.7648 110.9897 110.0316 110.0003 109.7215 114.9567 105.1926 106.7001 111.1869 109.8916 110.342 109.1488 109.0222 107.1523 124.5684 111.9776 123.2856 122.5978 110.8565 126.5457 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 18 18 18 19 19 20 20 3 3 3 4 4 4 8 8 8 11 11 11 14 14 14 8 8 8 10 10 10 14 14 14 1 1 9 9 15 15 9 9 16 16 17 1 1 1 2 2 5 5 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 10 10 10 12 12 13 13 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 9 12 15 6 10 7 11 10 11 14 10 11 14 1 12 15 1 12 15 1 12 15 13 16 17 13 16 17 13 16 17 2 6 2 6 2 6 5 7 5 7 5 -127.6197 0.0153 117.1019 -3.6113 -179.0163 0.6285 -179.3831 24.0381 148.0229 -93.0457 -158.275 -34.2902 84.6412 68.6259 -56.2094 -173.2624 -53.7312 -178.5665 64.3806 -176.8319 58.3328 -58.7201 161.6469 -77.3976 40.5479 -75.1186 45.8369 163.7824 46.7177 167.6732 -74.3813 -174.0451 10.4811 -49.1934 135.3328 67.0002 -108.4736 -177.8895 2.0984 60.7198 -119.2924 -56.0195 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 186.05599999999993 AuxInfo=1/0/N:11,9,13,10,12,8,5,7,1,2,6,3,4/E:(12,13)/CRV:3.3,5.3,8.1,11.1,12.1,13.1/rA:20OOO1O1OO1O1NCCCC3C3HHHHHHH/rB:;;;;;;s3s4;s8;s1s9;s9;s2s6s10;s5s7s11;s9;s10;s11;s11;s1;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.586106 0.000000 4.056438 3.517410 0.000000 2.701648 4.214595 2.203359 0.000000 4.132639 6.061798 5.684746 4.970527 0.000000 2.704792 2.274844 3.978177 3.597002 6.492073 0.000000 4.172728 4.579543 4.922015 5.028119 2.269971 5.735694 0.000000 2.915998 3.396197 1.237236 1.237251 4.762550 3.471440 4.308552 0.000000 2.427808 2.930919 2.328162 2.325367 3.664373 3.507481 2.901681 1.486384 0.000000 1.421153 2.368944 3.357438 2.862417 4.099238 2.438468 3.382473 2.443999 1.534556 0.000000 2.914146 4.391557 3.321090 2.820844 2.375149 4.807611 2.435937 2.414494 1.530527 2.578869 0.000000 2.387484 1.357049 3.416617 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13230 0.85947 0.94388 0.91543 1.34229 1.14845 0.97346 0.50933 0.35553 0.22376 1.13228 0.85944 0.95100 0.86740 1.14142 1.25067 1.08718 0.33938 0.48697 0.27644 1.13266 0.85888 0.98573 0.91899 1.08291 1.18362 1.06118 0.33813 0.36209 0.26299 1.13268 0.85882 0.98937 0.92065 1.15670 1.20596 0.95816 0.37341 0.36910 0.18907 1.13230 0.85941 0.95406 0.86743 1.07295 1.19762 1.20370 0.26928 0.41045 0.41876 1.13252 0.85915 0.98005 0.83708 1.15379 1.02138 1.21218 0.26527 0.36106 0.35760 1.13248 0.85919 0.97492 0.83949 1.23611 1.08706 1.07608 0.43245 0.30158 0.28099 1.15956 0.83058 0.90520 0.54992 0.99639 1.00928 0.96102 0.24595 0.21838 0.01080 1.17432 0.81395 0.74518 0.57350 0.84064 0.79122 0.98553 0.00781 -0.00505 0.17528 1.17430 0.81404 0.74325 0.58433 0.91158 0.93875 0.75709 0.10320 0.18917 -0.01489 1.17416 0.81416 0.72616 0.66738 0.83770 0.90596 0.97805 0.05603 0.15071 0.21975 1.17456 0.81389 0.81087 0.19449 0.93221 0.74204 0.80237 0.12124 0.17216 0.10877 1.17459 0.81397 0.80979 0.20753 0.82760 0.83893 0.79401 0.10877 0.14484 0.10488 0.50606 0.16936 0.51394 0.20935 0.50112 0.18153 0.50702 0.21895 0.49425 0.13884 0.47421 0.12911 0.47676 0.13805 2.8622 -3.9096 0.7224 4.8989 -67.1938 -73.8896 -79.5979 7.1006 -9.0999 4.9853 6.3667 -0.3292 -6.0375 7.1006 -9.0999 4.9853 47.2464 -17.9579 -3.5941 6.1490 -24.6747 18.9775 -14.9619 -11.7616 -10.2964 21.4632 -1416.8193 -688.5633 -413.5133 -79.9258 -120.6472 36.5913 10.5562 -2.1422 14.8964 -372.9836 -363.5960 -182.7589 -7.3837 -13.9997 33.3431 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.05599999999993 AuxInfo=1/0/N:11,9,13,10,12,8,5,7,1,2,6,3,4/E:(12,13)/CRV:3.3,5.3,8.1,11.1,12.1,13.1/rA:20OOO1O1OO1O1NCCCC3C3HHHHHHH/rB:;;;;;;s3s4;s8;s1s9;s9;s2s6s10;s5s7s11;s9;s10;s11;s11;s1;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.671326 0.000000 3.142951 3.088982 0.000000 4.046733 4.564960 2.272600 0.000000 4.674445 6.195660 6.025537 4.929905 0.000000 2.740955 2.333436 3.100602 5.103306 6.866709 0.000000 4.059574 4.359864 5.247603 4.859325 2.322090 5.463557 0.000000 3.039309 3.398818 1.284518 1.282197 4.887693 3.837930 4.344862 0.000000 2.453789 2.924642 2.428529 2.431423 3.749780 3.654222 2.848495 1.551741 0.000000 1.451256 2.419190 2.761966 3.699874 4.424539 2.450926 3.196984 2.547637 1.543000 0.000000 2.905761 4.380458 3.638626 2.781725 2.395155 4.912938 2.474646 2.518671 1.536892 2.554621 0.000000 2.443714 1.385356 2.637664 4.327734 5.881725 1.249539 4.353421 3.049976 2.592334 1.531434 3.945324 0.000000 3.721595 4.807443 4.908912 4.150481 1.393150 5.618783 1.253091 3.847943 2.517539 3.178064 1.514450 4.566454 0.000000 3.398255 2.604246 2.907343 2.848541 3.997318 4.032779 2.648617 2.121556 1.106138 2.168518 2.191683 2.823973 2.685806 0.000000 2.103711 2.706487 3.817231 4.519264 4.069128 3.059017 2.500808 3.468052 2.123863 1.110052 2.770001 2.134131 2.817533 2.423704 0.000000 2.453494 4.895414 3.852008 3.196696 2.662065 4.909274 3.164379 2.905515 2.177067 2.696174 1.105281 4.158819 2.147872 3.094560 2.995559 0.000000 3.818500 5.054047 3.874296 2.337278 2.623577 5.721878 3.184778 2.613514 2.181714 3.494416 1.103810 4.749385 2.145148 2.632458 3.814791 1.777538 0.000000 0.996831 3.702602 3.136814 4.505225 5.671181 2.157329 4.943886 3.423095 3.148030 1.998004 3.828172 2.334611 4.692023 4.021860 2.728477 3.384890 4.675056 0.000000 4.403980 0.994650 3.558244 5.267296 7.189417 2.444469 5.313535 4.118320 3.863604 3.293851 5.348674 1.967532 5.800483 3.537402 3.598199 5.828184 5.988592 4.246484 0.000000 5.360405 6.649224 6.839879 5.829416 0.995908 7.433626 2.406149 5.730517 4.477635 5.024250 3.267675 6.428640 1.966243 4.574736 4.476839 3.571046 3.547151 6.347906 7.629331 0.000000 1.1028976 0.5504248 0.4522748 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= 143 143 143 143 143 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 22449 LenC2= 3958 LenP2D= 13845. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 3.30D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 143 143 143 143 143 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -774.608846009882 -774.744448026943 -0.135602017061 -774.799428511140 -0.054980484197 -773.673672017639 1.125756493500 -774.950221534209 -1.276549516569 -775.031549278856 -0.081327744647 -775.052585642654 -0.021036363798 -775.063919492935 -0.011333850281 -775.066622490909 -0.002702997974 -775.066730244806 -0.000107753897 -775.066746745275 -0.000016500469 -775.066808205597 -0.000061460322 -775.066804906059 0.000003299538 -775.066808416677 -0.000003510618 -775.066808503933 -0.000000087256 -775.066808519499 -0.000000015567 -775.066808531184 -0.000000011684 -775.066808531612 -0.000000000429 -775.066808531620 -0.000000000008 -775.066808531615 0.000000000005 -775.066808532 20 7.729555868478e+02 -3.565315960381e+03 1.145782927314e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 939524096 MDV= 884939551 LenX= 884939551 LenY= 884918374 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.12609322e+00 -1.53817418e+00 2.84206092e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 8 8 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 0.012629477 0.015560718 -0.015788965 0.011521941 -0.005923072 0.024984669 -0.030363100 0.028110024 0.056733624 -0.007724151 0.025512307 -0.056526326 0.011096566 0.011636883 -0.022021807 -0.027891289 -0.002958763 -0.024817252 -0.001178455 -0.029715255 0.035580834 0.017422281 -0.021130593 0.001128285 0.014540011 -0.012369680 0.005483181 0.006043374 -0.011218322 -0.002450156 0.008433939 -0.004190938 -0.011177444 0.011378721 0.007914259 0.009454621 -0.017722407 0.018812765 -0.014001294 -0.001777205 -0.003148815 0.001236596 0.006740622 -0.004863675 0.015984523 -0.002936159 0.000999141 -0.002456413 -0.001001834 0.005833818 0.003969467 -0.006634116 -0.009436010 -0.012722508 -0.011127567 -0.001343018 0.003610211 0.008549351 -0.008081774 0.003796155 0.056733624 0.017436270 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -775.099856349867 -775.100206531368 -0.000350181502 -775.100207552479 -0.000001021111 -775.100191874555 0.000015677924 -775.100210138190 -0.000018263635 -775.100217310306 -0.000007172115 -775.100217393814 -0.000000083509 -775.100217351701 0.000000042114 -775.100217438528 -0.000000086827 -775.100217442532 -0.000000004004 -775.100217444734 -0.000000002202 -775.100217444729 0.000000000005 -775.100217444737 -0.000000000009 -775.100217445 13 7.719621368871e+02 -3.535396723413e+03 1.131445964784e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 939524096 MDV= 884939551 LenX= 884939551 LenY= 884918374 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= 10440 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 O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.841411 -18.835341 -18.827513 -18.827081 -18.797270 -18.794104 -18.786113 -14.229109 -10.069237 -10.067371 -10.002661 -9.997943 -9.947986 -1.136443 -1.049810 -1.043907 -0.983632 -0.976733 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13231 0.85950 0.94158 0.91654 1.12016 1.34472 0.98376 0.35336 0.53181 0.28082 1.13234 0.85940 0.95266 0.88441 1.14307 1.26334 1.04830 0.35808 0.49749 0.26610 1.13277 0.85880 0.99255 0.93819 0.90037 1.35611 1.02946 0.17878 0.43591 0.35749 1.13277 0.85880 0.99300 0.93508 1.27091 0.98660 1.02703 0.39465 0.23254 0.35928 1.13237 0.85935 0.95555 0.88979 1.00480 1.20449 1.23612 0.21956 0.42628 0.47108 1.13255 0.85913 0.97749 0.85976 1.13102 1.03673 1.20454 0.28567 0.36653 0.37983 1.13255 0.85916 0.97678 0.85749 1.28953 1.05495 1.02969 0.45485 0.27177 0.31476 1.15974 0.83049 0.90619 0.61655 0.95921 0.98363 0.94431 0.07394 0.11714 0.29537 1.17443 0.81397 0.74598 0.57744 0.84331 0.76446 0.96713 0.01780 -0.01668 0.16414 1.17436 0.81405 0.74186 0.58033 0.91311 0.92988 0.73899 0.09523 0.16678 0.00420 1.17417 0.81417 0.72402 0.67512 0.83669 0.92941 0.94972 0.06818 0.17249 0.19715 1.17465 0.81388 0.81064 0.22962 0.90377 0.72591 0.79689 0.12102 0.17385 0.09142 1.17469 0.81401 0.81067 0.23135 0.82611 0.83310 0.76091 0.07788 0.13239 0.14049 0.50234 0.18031 0.50313 0.20535 0.49764 0.19024 0.49794 0.19435 0.46752 0.14861 0.46820 0.13348 0.47067 0.14348 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O O O O N C C C C C H H H H H H H -0.464551 -0.405187 -0.180443 -0.190653 -0.399388 -0.233253 -0.241516 0.113443 -0.051997 -0.158788 -0.541116 0.158326 0.198387 0.317350 0.291521 0.312116 0.307708 0.383875 0.398317 0.385847 0.00000 7.92025335e-01 -7.12861812e-01 6.33763548e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0131 -1.8119 1.6109 3.1513 -67.0793 -83.0550 -73.7468 2.4639 -5.9696 -0.9389 7.5477 -8.4279 0.8802 2.4639 -5.9696 -0.9389 58.0983 -10.5315 5.0945 -0.8405 -19.1848 26.0541 -26.3295 6.6198 0.2195 17.2238 -1495.8047 -863.6297 -329.1510 -147.8844 -46.3331 -21.6762 -3.3476 1.5072 1.6136 -443.8946 -324.6716 -186.1397 -17.7223 -26.5750 14.8669 0 -775.1002174 7.177E-9 7.991E-5 5.6115351,-6.2659512,0.6544161,1.8318408,-4.4382484,-0.6980307 C01 [X(C5H7N1O7)] 0.7920253 -0.7128618 0.6337635 @ -0.000026538 -0.000039899 0.000066576 -0.000003119 0.000021586 0.000214385 -0.000038157 -0.000042694 -0.000009215 -0.000002245 0.000005004 0.000001443 -0.000077082 -0.000036451 0.000072840 0.000118893 0.000049606 0.000161628 0.000000872 0.000001877 0.000010461 0.000101397 -0.000085631 0.000038048 -0.000110216 0.000088862 -0.000062772 0.000007507 0.000110566 -0.000057952 0.000036603 -0.000075452 0.000093686 -0.000165746 -0.000031382 -0.000376734 0.000069858 0.000029324 -0.000098312 -0.000008857 -0.000032064 0.000008995 0.000016972 -0.000018576 -0.000008033 0.000000801 0.000007228 -0.000024950 -0.000001717 0.000019519 -0.000011880 0.000065417 0.000032927 0.000019839 0.000011774 -0.000025511 -0.000015419 0.000003584 0.000021162 -0.000022635 186.05599999999993 AuxInfo=1/0/N:11,9,13,10,12,8,5,7,1,2,6,3,4/E:(12,13)/CRV:3.3,5.3,8.1,11.1,12.1,13.1/rA:20OOO1O1OO1O1NCCCC3C3HHHHHHH/rB:;;;;;;s3s4;s8;s1s9;s9;s2s6s10;s5s7s11;s9;s10;s11;s11;s1;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000166578 EM64L-G09RevD.01 10-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C5H7NO7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 186.05599999999993 0 1 AuxInfo=1/0/N:11,9,13,10,12,8,5,7,1,2,6,3,4/E:(12,13)/CRV:3.3,5.3,8.1,11.1,12.1,13.1/rA:20OOO1O1OO1O1NCCCC3C3HHHHHHH/rB:;;;;;;s3s4;s8;s1s9;s9;s2s6s10;s5s7s11;s9;s10;s11;s11;s1;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16911.inp" -scrdir="/scratch/" chk=000166578-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000166578 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 16 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 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 (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| 0.000355 0.000082 0.051204 0.014088 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.550742e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 856.8884296475 144 340 144 50 50 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.05599999999993 AuxInfo=1/0/N:11,9,13,10,12,8,5,7,1,2,6,3,4/E:(12,13)/CRV:3.3,5.3,8.1,11.1,12.1,13.1/rA:20OOO1O1OO1O1NCCCC3C3HHHHHHH/rB:;;;;;;s3s4;s8;s1s9;s9;s2s6s10;s5s7s11;s9;s10;s11;s11;s1;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.671326 0.000000 3.142950 3.088982 0.000000 4.046733 4.564960 2.272599 0.000000 4.674445 6.195660 6.025536 4.929905 0.000000 2.740955 2.333436 3.100601 5.103306 6.866709 0.000000 4.059574 4.359864 5.247603 4.859324 2.322090 5.463557 0.000000 3.039308 3.398818 1.284517 1.282197 4.887693 3.837930 4.344862 0.000000 2.453789 2.924642 2.428528 2.431423 3.749780 3.654223 2.848495 1.551741 0.000000 1.451256 2.419190 2.761966 3.699875 4.424539 2.450926 3.196983 2.547637 1.543001 0.000000 2.905761 4.380458 3.638625 2.781725 2.395154 4.912939 2.474645 2.518672 1.536893 2.554622 0.000000 2.443714 1.385356 2.637663 4.327733 5.881725 1.249539 4.353421 3.049976 2.592334 1.531434 3.945325 0.000000 3.721595 4.807443 4.908911 4.150480 1.393150 5.618783 1.253091 3.847943 2.517539 3.178064 1.514450 4.566454 0.000000 3.398255 2.604245 2.907343 2.848542 3.997318 4.032779 2.648617 2.121556 1.106139 2.168519 2.191683 2.823973 2.685806 0.000000 2.103711 2.706486 3.817230 4.519263 4.069129 3.059017 2.500809 3.468052 2.123863 1.110051 2.770002 2.134131 2.817533 2.423704 0.000000 2.453494 4.895414 3.852007 3.196695 2.662065 4.909275 3.164378 2.905515 2.177067 2.696174 1.105281 4.158819 2.147871 3.094561 2.995560 0.000000 3.818499 5.054046 3.874296 2.337277 2.623577 5.721877 3.184778 2.613514 2.181714 3.494415 1.103809 4.749384 2.145148 2.632458 3.814791 1.777537 0.000000 0.996832 3.702603 3.136813 4.505225 5.671181 2.157329 4.943886 3.423095 3.148030 1.998003 3.828173 2.334611 4.692023 4.021860 2.728477 3.384890 4.675055 0.000000 4.403980 0.994650 3.558244 5.267296 7.189417 2.444469 5.313535 4.118320 3.863604 3.293851 5.348674 1.967532 5.800483 3.537402 3.598199 5.828185 5.988592 4.246484 0.000000 5.360404 6.649224 6.839877 5.829415 0.995908 7.433625 2.406149 5.730516 4.477635 5.024249 3.267674 6.428640 1.966243 4.574735 4.476839 3.571045 3.547151 6.347905 7.629331 0.000000 C5H7NO7 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 0 186.05599999999993 AuxInfo=1/0/N:11,9,13,10,12,8,5,7,1,2,6,3,4/E:(12,13)/CRV:3.3,5.3,8.1,11.1,12.1,13.1/rA:20OOO1O1OO1O1NCCCC3C3HHHHHHH/rB:;;;;;;s3s4;s8;s1s9;s9;s2s6s10;s5s7s11;s9;s10;s11;s11;s1;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;; 1.1028977 0.5504248 0.4522748 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 22449 LenC2= 3958 LenP2D= 13845. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 3.30D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 143 143 143 143 143 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -774.635627592147 -774.679678416298 -0.044050824150 -772.530644856727 2.149033559571 -774.748253158577 -2.217608301850 -774.998689811704 -0.250436653127 -774.535353921587 0.463335890117 -775.028816303880 -0.493462382293 -774.979755134781 0.049061169099 -775.098328132166 -0.118572997385 -775.099845723174 -0.001517591008 -775.100077560432 -0.000231837259 -775.100097123429 -0.000019562996 -775.100100517219 -0.000003393791 -775.100104789215 -0.000004271996 -775.100108683832 -0.000003894617 -775.100110506589 -0.000001822757 -775.100211699995 -0.000101193406 -775.100211776145 -0.000000076150 -775.100211698196 0.000000077948 -775.100211796466 -0.000000098269 -775.100211836136 -0.000000039671 -775.100211840747 -0.000000004611 -775.100211840858 -0.000000000111 -775.100211840862 -0.000000000004 -775.100211840876 -0.000000000014 -775.100211841 25 7.719621500146e+02 -3.535396751538e+03 1.131445960035e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109022. IVT= 82762 IEndB= 82762 NGot= 939524096 MDV= 884939315 LenX= 884939315 LenY= 884918138 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= 10440 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56032377. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.46D-15 1.59D-09 XBig12= 1.96D+02 9.21D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.46D-15 1.59D-09 XBig12= 4.38D+02 7.43D+00. 60 vectors produced by pass 2 Test12= 7.46D-15 1.59D-09 XBig12= 7.51D-01 1.05D-01. 60 vectors produced by pass 3 Test12= 7.46D-15 1.59D-09 XBig12= 3.09D-04 1.75D-03. 53 vectors produced by pass 4 Test12= 7.46D-15 1.59D-09 XBig12= 7.23D-08 2.03D-05. 10 vectors produced by pass 5 Test12= 7.46D-15 1.59D-09 XBig12= 5.15D-12 2.38D-07. 3 vectors produced by pass 6 Test12= 7.46D-15 1.59D-09 XBig12= 1.70D-15 5.78D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 306 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 106.007 -6.632 78.093 0.227 4.177 68.687 210.043 -43.577 151.544 13.305 12.265 133.803 (Enter /mnt/data/applications/G09/g09/l716.exe) PT723.400S 2017-09-10T02:35:00.000+02:00 -18.84140 -18.83534 -18.82752 -18.82708 -18.79727 -18.79410 -18.78611 -14.22911 -10.06923 -10.06737 -10.00267 -9.99795 -9.94799 -1.13645 -1.04981 -1.04391 -0.98364 -0.97673 -0.96396 -0.95513 -0.80035 -0.71297 -0.68520 -0.60767 -0.58330 -0.54866 -0.51921 -0.51631 -0.48430 -0.47142 -0.46192 -0.45484 -0.44679 -0.44091 -0.43606 -0.41030 -0.39628 -0.38205 -0.37154 -0.35932 -0.35191 -0.31650 -0.30626 -0.30146 -0.29343 -0.27687 -0.26953 -0.26714 -0.26009 -0.24700 -0.14703 -0.07669 -0.07498 0.00876 0.01501 0.02540 0.03506 0.08460 0.09148 0.10511 0.11283 0.12793 0.13097 0.13919 0.15452 0.16428 0.17588 0.18936 0.20837 0.22483 0.24066 0.24867 0.27068 0.29337 0.30974 0.31728 0.33900 0.35345 0.36188 0.36926 0.37480 0.40663 0.42947 0.43962 0.44291 0.45911 0.47386 0.50211 0.51835 0.54424 0.56209 0.56646 0.58709 0.59505 0.60814 0.63350 0.65594 0.66378 0.68180 0.70090 0.72633 0.74877 0.77225 0.78204 0.79544 0.79877 0.81383 0.81946 0.83056 0.85297 0.87735 0.89557 0.91750 0.96753 0.97291 0.99679 1.01145 1.07661 1.08247 1.12451 1.16417 1.26897 1.31793 1.42590 1.52467 1.55937 1.63569 1.65164 1.66828 1.74377 1.75789 22.31991 22.39204 22.50286 22.58618 22.61782 31.26431 41.41832 41.43339 41.45172 41.48269 41.49686 41.52578 41.54173 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 O O O O O O O N C C C C C H H H H H H H -0.464535 -0.405191 -0.180436 -0.190651 -0.399374 -0.233267 -0.241495 0.113424 -0.051789 -0.159028 -0.541076 0.158387 0.198307 0.317314 0.291573 0.312107 0.307688 0.383870 0.398314 0.385858 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O O O O N C C C C C -0.080665 -0.006877 -0.180436 -0.190651 -0.013516 -0.233267 -0.241495 0.113424 0.265524 0.132545 0.078720 0.158387 0.198307 0.00000 -7.24417133e-01 -7.92200968e-01 -6.20149926e-01 1.06006941e+02 -6.63227198e+00 7.80928106e+01 2.27443513e-01 4.17702041e+00 6.86867612e+01 -9.5016 -0.0006 -0.0005 -0.0005 2.9170 8.3732 31.9696 43.8082 62.4989 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 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