Gaussian 09 GINC-KIMIK2019 CBGUSER 000140913 EM64L-G09RevD.01 15-Jul-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 222.08809999999988 0 1 AuxInfo=1/0/N:15,16,12,11,14,10,13,9,8,7,4,5,6,3,2,1/E:(12,13)/CRV:3.3,4.3,5.3,7.3,10.1,11.1,12.1,13.1/rA:25OOOO1O1O1O1NCCC3C3C3C3CCHHHHHHHHH/rB:;;;;;;s5s6;s1s2;s1s8;s9;s10s11;s3s4s9;s2s7;s14;s3;s10;s11;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28699.inp" -scrdir="/scratch/" chk=000140913.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 000140913 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 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 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 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 5 6 7 8 9 9 10 10 11 11 12 14 15 15 15 16 16 16 9 10 9 14 13 16 13 8 8 14 10 11 13 12 17 12 18 19 15 20 21 22 23 24 25 1.4347 1.4326 1.4131 1.3712 1.3635 1.4311 1.2236 1.2457 1.2458 1.2236 1.4678 1.4893 1.4976 1.4768 1.0927 1.3322 1.0803 1.0798 1.4987 1.0929 1.0928 1.0936 1.0941 1.0942 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 13 5 5 6 1 1 1 2 2 11 1 1 1 8 8 12 9 9 12 10 10 11 3 3 4 2 2 7 14 14 14 20 20 21 3 3 3 23 23 24 1 2 3 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 10 14 16 6 10 10 2 11 13 11 13 13 8 12 17 12 17 17 12 18 18 11 19 19 4 9 9 7 15 15 20 21 22 21 22 22 23 24 25 24 25 25 108.1543 116.1248 115.444 124.3237 117.9536 117.7156 112.3796 106.0125 108.898 112.531 108.45 108.4487 106.3836 106.8487 110.5786 107.7465 110.0089 114.8753 109.6582 125.7754 124.5508 109.316 125.7272 124.9504 126.4111 109.5293 124.0596 125.7349 110.2104 124.0547 109.7605 109.7662 109.3888 110.6592 108.6161 108.6193 110.2237 110.2393 108.1146 110.7196 108.7386 108.7382 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 9 9 9 14 14 14 9 9 16 16 13 13 13 5 5 5 6 6 6 1 1 2 2 13 13 1 1 2 2 11 11 1 1 8 8 17 17 9 9 18 18 2 2 2 7 7 7 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 14 14 14 14 14 14 9 9 9 10 10 10 9 9 9 14 14 13 13 16 16 16 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 2 11 13 8 12 17 1 11 13 7 15 4 9 23 24 25 1 12 17 1 12 17 12 18 12 18 12 18 3 4 3 4 3 4 11 19 11 19 11 19 10 19 10 19 20 21 22 20 21 22 -123.1819 0.1362 116.6384 115.3546 0.4572 -125.2167 -60.4125 179.9981 60.0263 0.0052 179.9781 0.0044 179.9776 61.2882 -61.2378 -179.979 150.0038 -95.7097 30.2045 -30.9264 83.3601 -150.7257 -0.7549 -179.3661 122.4679 -56.1433 -117.5596 63.8293 -174.9113 5.0627 62.5104 -117.5156 -59.978 119.996 -0.9551 179.928 -114.9317 65.9513 122.0854 -57.0316 1.0497 -179.8249 179.6816 -1.193 60.8945 -60.9389 179.9741 -119.1321 119.0345 -0.0524 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 150 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 25 25 25 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= 6555 NPrTT= 34293 LenC2= 6021 LenP2D= 20293. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 2.11D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00191 0.00424 0.00936 0.01256 0.01470 0.01648 0.01735 0.02069 0.02174 0.03053 0.03965 0.04994 0.05564 0.06097 0.06922 0.07226 0.07308 0.07520 0.08325 0.08405 0.10387 0.10779 0.11919 0.14850 0.15765 0.15956 0.15971 0.16013 0.16075 0.16102 0.16318 0.16393 0.16669 0.19708 0.20575 0.21333 0.24329 0.24800 0.25030 0.25212 0.25343 0.25940 0.27901 0.29443 0.31154 0.32336 0.34244 0.34322 0.34341 0.34404 0.34448 0.34473 0.34506 0.34571 0.35431 0.35974 0.36221 0.38920 0.39176 0.40175 0.46161 0.50229 0.52061 0.57415 0.82370 0.83942 0.93620 0.94794 RFO step: Lambda=-4.66758752D-08. 1 2 3 0.00117566 0.00000119 0.00000000 0.00000102 0.00000007 0.00000007 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 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 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 2.78168 2.70442 2.77634 2.68966 2.62616 2.80672 2.34567 2.42912 2.40511 2.35112 3.02685 2.86994 2.93778 2.85801 2.08042 2.55885 2.05840 2.05931 2.84550 2.08405 2.08749 2.07717 2.08332 2.08381 2.07566 1.89978 2.04284 2.00978 2.21384 1.98699 2.08219 1.92794 1.82982 1.88250 1.85910 1.98331 1.97542 1.93504 1.86284 1.92895 1.88740 1.79995 2.04900 1.91723 2.12349 2.24222 1.90180 2.14444 2.23634 2.18821 1.89773 2.19045 2.13835 1.91053 2.23424 1.92812 1.90418 1.91759 1.87355 1.92666 1.91311 1.90863 1.92453 1.82913 1.91294 1.94134 1.94570 -1.85252 0.14382 2.25359 1.89732 -0.15436 -2.40107 -1.26655 3.03888 0.85181 -0.13641 2.99377 0.12648 -3.13482 1.13584 -0.96875 -3.06467 2.85144 -1.39514 0.78664 -0.30882 1.72779 -2.37362 -0.07786 3.08531 1.96622 -1.15379 -2.12509 1.03808 2.90379 -0.35770 0.76026 -2.50124 -1.36330 1.65840 0.10564 -3.07050 -1.97718 1.12986 2.28066 -0.89549 -0.01495 -3.11964 3.10319 -0.00151 0.88302 -1.17264 3.01284 -2.27079 1.95674 -0.14097 0.00000 0.00001 -0.00008 0.00004 -0.00004 -0.00003 -0.00004 0.00000 0.00001 -0.00002 0.00007 -0.00002 0.00007 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00014 -0.00001 -0.00019 -0.00003 0.00002 -0.00001 0.00010 0.00003 0.00044 -0.00011 0.00031 -0.00005 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00002 -0.00002 0.00004 -0.00010 0.00015 -0.00002 0.00010 -0.00008 -0.00002 0.00004 -0.00006 0.00021 -0.00001 -0.00015 -0.00017 0.00001 0.00007 -0.00002 -0.00012 0.00020 0.00001 -0.00007 0.00005 0.00001 -0.00004 0.00002 0.00008 0.00013 -0.00020 0.00002 0.00004 -0.00006 0.00012 -0.00021 0.00001 -0.00002 0.00013 -0.00003 0.00002 0.00001 0.00007 -0.00012 0.00001 0.00002 -0.00092 -0.00067 -0.00085 0.00051 0.00062 0.00031 0.00117 0.00103 0.00107 -0.00057 -0.00076 0.00002 0.00015 -0.00046 -0.00033 -0.00040 -0.00088 -0.00097 -0.00081 -0.00088 -0.00097 -0.00082 0.00047 0.00060 0.00056 0.00069 0.00059 0.00073 -0.00106 -0.00090 -0.00098 -0.00083 -0.00114 -0.00098 -0.00033 -0.00049 -0.00012 -0.00028 -0.00008 -0.00024 -0.00009 0.00008 -0.00025 -0.00007 -0.00262 -0.00254 -0.00238 -0.00282 -0.00274 -0.00258 0.00005 -0.00002 -0.00015 0.00009 -0.00006 -0.00005 -0.00002 -0.00004 -0.00006 -0.00004 0.00014 0.00002 0.00002 -0.00007 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00009 0.00003 0.00000 -0.00002 0.00003 -0.00002 -0.00004 0.00011 0.00004 -0.00013 -0.00002 0.00005 0.00002 -0.00005 -0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00003 0.00003 0.00000 -0.00004 -0.00004 -0.00001 0.00005 0.00002 0.00001 0.00004 -0.00001 0.00001 -0.00006 0.00002 -0.00001 -0.00007 0.00009 0.00000 -0.00003 -0.00022 -0.00009 -0.00027 -0.00009 -0.00005 -0.00012 -0.00001 -0.00006 0.00000 0.00013 0.00015 -0.00004 -0.00013 -0.00038 -0.00050 -0.00041 0.00010 0.00012 0.00009 0.00006 0.00008 0.00006 0.00020 -0.00008 0.00028 0.00000 0.00033 0.00005 -0.00017 -0.00025 -0.00022 -0.00030 -0.00029 -0.00037 0.00018 0.00013 0.00021 0.00016 0.00027 0.00022 -0.00024 -0.00018 0.00007 0.00012 -0.00045 -0.00045 -0.00040 -0.00043 -0.00043 -0.00039 0.00004 -0.00004 -0.00029 0.00008 -0.00024 -0.00008 0.00000 -0.00005 0.00005 0.00000 0.00058 -0.00009 0.00033 -0.00013 -0.00002 0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00004 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00011 0.00006 0.00001 0.00010 -0.00010 0.00001 0.00002 -0.00010 0.00031 0.00003 -0.00028 -0.00019 0.00006 0.00009 -0.00007 -0.00014 0.00021 0.00003 -0.00007 0.00004 -0.00001 -0.00006 0.00006 0.00011 0.00013 -0.00023 -0.00002 0.00003 -0.00001 0.00013 -0.00020 0.00005 -0.00003 0.00013 -0.00009 0.00003 0.00000 0.00000 -0.00003 0.00001 -0.00001 -0.00114 -0.00075 -0.00112 0.00042 0.00057 0.00020 0.00116 0.00096 0.00107 -0.00044 -0.00061 -0.00001 0.00003 -0.00084 -0.00083 -0.00081 -0.00078 -0.00085 -0.00072 -0.00082 -0.00089 -0.00076 0.00067 0.00053 0.00084 0.00070 0.00092 0.00078 -0.00123 -0.00116 -0.00120 -0.00113 -0.00142 -0.00136 -0.00014 -0.00035 0.00009 -0.00012 0.00019 -0.00002 -0.00033 -0.00010 -0.00018 0.00005 -0.00307 -0.00299 -0.00278 -0.00326 -0.00317 -0.00296 2.78172 2.70438 2.77605 2.68974 2.62591 2.80664 2.34567 2.42907 2.40516 2.35112 3.02743 2.86985 2.93811 2.85788 2.08041 2.55885 2.05840 2.05931 2.84547 2.08401 2.08752 2.07716 2.08333 2.08383 2.07564 1.89978 2.04273 2.00983 2.21384 1.98708 2.08209 1.92796 1.82984 1.88240 1.85941 1.98334 1.97514 1.93485 1.86290 1.92904 1.88733 1.79981 2.04921 1.91727 2.12343 2.24226 1.90179 2.14438 2.23640 2.18831 1.89786 2.19021 2.13833 1.91056 2.23422 1.92825 1.90398 1.91764 1.87351 1.92680 1.91302 1.90866 1.92453 1.82913 1.91291 1.94135 1.94569 -1.85366 0.14307 2.25247 1.89774 -0.15378 -2.40088 -1.26539 3.03985 0.85288 -0.13684 2.99316 0.12647 -3.13479 1.13500 -0.96957 -3.06548 2.85066 -1.39599 0.78592 -0.30964 1.72690 -2.37437 -0.07719 3.08584 1.96706 -1.15309 -2.12417 1.03886 2.90256 -0.35886 0.75906 -2.50237 -1.36472 1.65704 0.10550 -3.07086 -1.97709 1.12973 2.28085 -0.89551 -0.01528 -3.11974 3.10301 -0.00146 0.87995 -1.17563 3.01006 -2.27404 1.95357 -0.14393 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000015 0.004404 0.001176 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.198118e-08 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 1 1 2 2 3 3 4 5 6 7 8 9 9 10 10 11 11 12 14 15 15 15 16 16 16 9 10 9 14 13 16 13 8 8 14 10 11 13 12 17 12 18 19 15 20 21 22 23 24 25 1.472 1.4311 1.4692 1.4233 1.3897 1.4853 1.2413 1.2854 1.2727 1.2442 1.6017 1.5187 1.5546 1.5124 1.1009 1.3541 1.0893 1.0897 1.5058 1.1028 1.1047 1.0992 1.1024 1.1027 1.0984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 9 9 13 5 5 6 1 1 1 2 2 11 1 1 1 8 8 12 9 9 12 10 10 11 3 3 4 2 2 7 14 14 14 20 20 21 3 3 3 23 23 24 1 2 3 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 10 14 16 6 10 10 2 11 13 11 13 13 8 12 17 12 17 17 12 18 18 11 19 19 4 9 9 7 15 15 20 21 22 21 22 22 23 24 25 24 25 25 108.8492 117.0461 115.1517 126.8436 113.8459 119.3006 110.463 104.8409 107.8592 106.5184 113.6351 113.1835 110.8696 106.7327 110.5205 108.1403 103.1295 117.3991 109.8493 121.6672 128.4698 108.9653 122.8672 128.133 125.375 108.7317 125.5034 122.5185 109.4655 128.0123 110.473 109.1015 109.8696 107.3464 110.3896 109.613 109.3564 110.2676 104.8015 109.6031 111.2305 111.4804 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 9 9 9 14 14 14 9 9 16 16 13 13 13 5 5 5 6 6 6 1 1 2 2 13 13 1 1 2 2 11 11 1 1 8 8 17 17 9 9 18 18 2 2 2 7 7 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 14 14 14 14 14 9 9 9 10 10 10 9 9 9 14 14 13 13 16 16 16 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 2 11 13 8 12 17 1 11 13 7 15 4 9 23 24 25 1 12 17 1 12 17 12 18 12 18 12 18 3 4 3 4 3 4 11 19 11 19 11 19 10 19 10 19 20 21 22 20 21 -106.1418 8.2403 129.1214 108.7083 -8.844 -137.5714 -72.5678 174.1152 48.805 -7.8155 171.5306 7.2468 -179.6119 65.0788 -55.505 -175.5927 163.3753 -79.9357 45.0711 -17.694 98.995 -135.9982 -4.4612 176.7751 112.6564 -66.1073 -121.7587 59.4776 166.3749 -20.4947 43.5594 -143.3102 -78.1111 95.0192 6.053 -175.9268 -113.2841 64.7361 130.6722 -51.3076 -0.8565 -178.7423 177.7996 -0.0863 50.5933 -67.1873 172.6229 -130.1064 112.113 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 222.08809999999988 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8.961381 7.822581 4.432196 7.863296 4.452072 6.684273 4.979949 6.248530 3.305614 4.665568 5.612474 1.098392 7.312489 4.623015 7.058453 5.427480 6.572178 5.888144 1.816275 1.819194 0.000000 0.8489111 0.3943923 0.3120984 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= 175 175 175 175 175 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6555 NPrTT= 34293 LenC2= 5985 LenP2D= 20075. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 2.57D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 175 175 175 175 175 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -889.888232582404 -889.903668365306 -0.015435782902 -883.895292976917 6.008375388390 -889.887039355065 -5.991746378148 -890.264587104041 -0.377547748976 -889.810458055281 0.454129048760 -890.282354467585 -0.471896412304 -890.180530389968 0.101824077617 -890.365753124201 -0.185222734233 -890.368638373546 -0.002885249345 -890.369239803126 -0.000601429580 -890.369268837351 -0.000029034225 -890.369282366677 -0.000013529326 -890.369293725185 -0.000011358508 -890.369300916096 -0.000007190911 -890.369394664421 -0.000093748325 -890.369394523830 0.000000140591 -890.369394348827 0.000000175003 -890.369394828570 -0.000000479743 -890.369395287347 -0.000000458777 -890.369395290289 -0.000000002941 -890.369395290563 -0.000000000275 -890.369395290582 -0.000000000018 -890.369395290591 -0.000000000010 -890.369395291 24 8.881337850885e+02 -4.507604722393e+03 1.520051684893e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 939524096 MDV= 812501963 LenX= 812501963 LenY= 812469838 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.39910768e+00 -1.33146577e+00 1.65391505e+00 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 8 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.000391162 -0.003677063 -0.012501195 -0.011757356 0.005527083 0.031511877 -0.004157268 0.005072084 0.022203021 0.009755515 -0.017471140 -0.026258115 -0.048701188 -0.025364513 -0.011793069 0.012906369 0.041775702 0.019106358 0.003208069 -0.010845518 -0.030836754 -0.010743500 0.015476096 -0.003594254 0.002197601 -0.016059690 0.001554666 0.015447233 -0.011558802 -0.014078035 0.000731919 0.004008423 0.020778469 -0.004442458 -0.019442928 0.010894779 0.003162612 0.001423004 -0.013959809 0.012273792 0.038497985 0.009238020 0.001611096 0.003807203 -0.001671660 0.022843222 -0.010212376 -0.002881918 -0.005360241 -0.000365966 -0.005874595 0.008073409 0.001953959 0.003099983 -0.007610124 -0.004542552 -0.000356817 0.001484585 0.000042664 0.008467116 -0.003656974 0.002075578 0.007104716 0.001257731 0.001879948 -0.003529322 0.002413737 0.001011339 -0.006841517 0.000021302 -0.004270745 -0.006203536 -0.000567919 0.001260226 0.006421592 0.048701188 0.014023241 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -890.405497698325 -890.405537575516 -0.000039877191 -890.405537110707 0.000000464809 -890.405537636247 -0.000000525540 -890.405537399007 0.000000237240 -890.405537912830 -0.000000513823 -890.405537941489 -0.000000028659 -890.405537941566 -0.000000000077 -890.405537941558 0.000000000008 -890.405537941556 0.000000000002 -890.405537942 10 8.867254013326e+02 -4.445150924759e+03 1.489964630995e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 939524096 MDV= 812501963 LenX= 812501963 LenY= 812469838 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= 15931 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 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 V V V V V -18.826832 -18.826239 -18.822948 -18.822887 -18.818052 -18.783124 -18.780914 -14.215943 -10.060875 -10.052583 -10.049897 -10.035183 -9.963325 -9.961103 -9.959589 -9.918679 -1.127882 -1.048375 -1.023679 -1.007252 -0.977060 -0.955511 -0.949857 -0.777985 -0.756720 -0.702142 -0.686882 -0.641007 -0.581567 -0.571137 -0.565704 -0.522549 -0.508875 -0.496942 -0.476710 -0.464876 -0.457029 -0.442717 -0.439677 -0.429645 -0.422721 -0.418142 -0.409009 -0.397491 -0.385593 -0.379241 -0.362271 -0.355950 -0.342500 -0.334768 -0.325806 -0.305884 -0.293478 -0.286119 -0.282088 -0.274434 -0.258455 -0.253938 -0.245429 -0.244257 -0.137375 -0.094619 -0.065902 -0.057053 0.017666 0.034860 0.043869 0.060846 0.083117 0.087883 0.093027 0.099516 0.111326 0.115190 0.123616 0.133709 0.136229 0.142346 0.157180 0.159358 0.163993 0.167671 0.175204 0.202037 0.212266 0.226070 0.230403 0.231718 0.242424 0.252507 0.255476 0.262249 0.272415 0.277889 0.288046 0.306411 0.316536 0.326349 0.336066 0.339131 0.349258 0.357811 0.377666 0.386443 0.400323 0.420617 0.441146 0.453328 0.473724 0.477140 0.495374 0.502050 0.519600 0.545748 0.554681 0.597574 0.600383 0.613851 0.634624 0.645435 0.649921 0.671958 0.683917 0.695243 0.714634 0.741134 0.749313 0.764425 0.797519 0.805635 0.815558 0.826874 0.843780 0.859841 0.877895 0.893927 0.921023 0.927400 0.949076 0.969786 0.972436 1.025123 1.043651 1.056820 1.068412 1.074519 1.091261 1.093747 1.103126 1.125765 1.199773 1.239070 1.287950 1.341717 1.397519 1.566243 1.640309 1.678419 1.684942 1.724351 1.796475 1.801610 22.309001 22.368938 22.440347 22.484782 22.492028 22.552195 22.600936 22.660527 31.227012 41.424490 41.486432 41.512100 41.513332 41.524424 41.535185 41.552983 29.115867 29.114430 29.116573 29.115392 29.116893 29.116445 29.116569 22.047911 15.959671 15.956244 15.957721 15.957901 15.958409 15.954449 15.954114 15.954548 2.529312 2.339339 2.546222 2.518851 2.842901 2.815621 2.853451 1.829118 1.822761 1.640870 1.713915 1.980396 1.626746 2.244454 1.683173 1.574079 1.675938 2.145215 1.751839 1.877613 1.822216 2.054083 1.619228 1.589999 2.112253 1.741728 1.657748 1.588329 1.543547 1.312932 1.545331 1.890210 1.974924 2.230427 2.104607 2.078211 1.969184 2.487973 2.283099 2.325220 2.468318 2.544256 2.453839 2.440088 2.770188 1.939801 2.255007 2.270689 2.369734 2.755238 2.403328 2.497426 1.493376 1.688227 1.553502 1.670609 2.144437 1.703486 1.688296 1.772264 2.352323 1.615412 2.207332 1.161215 1.569911 1.298333 1.670923 1.684084 1.871110 1.882992 1.727093 2.175092 1.462979 1.702802 1.534475 1.814972 1.932941 2.079239 1.974000 2.076332 1.776326 1.926393 2.081283 1.594004 1.586526 2.003888 2.215335 2.062399 1.902447 1.684892 2.262230 2.175518 2.614062 2.607300 2.431608 3.058453 2.440014 2.271696 2.261261 2.596265 2.670325 2.479264 2.468611 2.465269 2.471746 2.317551 2.559254 2.473421 2.496626 2.503855 2.503261 2.590913 2.643995 2.645590 2.655676 2.777996 2.893226 2.896830 2.740922 2.784792 2.724775 2.929771 2.964587 2.869103 2.913768 2.728230 2.534828 2.685151 2.856866 3.075189 2.790134 2.794486 2.947669 2.839951 2.940535 3.010919 3.141311 3.104547 3.311413 4.868930 5.111757 5.168996 5.284974 5.376037 5.405628 5.393990 57.405759 57.405304 57.402438 57.387051 57.388433 57.401527 57.387970 57.395741 80.075579 105.850954 105.849943 105.840826 105.842295 105.844291 105.842856 105.839875 8.867254013326D+02 PT2876.400S 2017-07-15T01:06:07.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O O O O N C C C C C C C C H H H H H H H H H -0.196478 -0.208564 -0.240184 -0.152255 -0.189266 -0.155185 -0.186804 0.151313 0.189252 -0.162764 -0.252892 -0.203616 0.212137 0.296291 -0.772520 -0.519280 0.316378 0.298621 0.285833 0.244677 0.259332 0.249379 0.252537 0.244166 0.239890 0.00000 -18.78312 -18.78091 -14.21594 -10.06088 -10.05258 -10.04990 -10.03518 -9.96333 -9.96110 -9.95959 -9.91868 -1.12788 -1.04837 -1.02368 -1.00725 -0.97706 -0.95551 -0.94986 -0.77799 -0.75672 -0.70214 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13242 0.85920 0.95311 0.92158 0.95579 1.29713 1.15582 0.15299 0.43578 0.34088 1.13245 0.85916 0.95382 0.91459 1.21388 1.00122 1.19204 0.37673 0.20108 0.38928 1.13240 0.85928 0.95129 0.89430 0.99056 1.23940 1.18576 0.17189 0.44135 0.39964 1.13256 0.85910 0.98275 0.84761 1.28024 1.03861 1.05079 0.42542 0.31586 0.24527 1.13278 0.85881 0.99337 0.92791 0.92994 1.30786 1.04492 0.20569 0.42714 0.36978 1.13279 0.85878 0.99723 0.92015 1.30466 0.94684 1.02919 0.41159 0.20935 0.35150 1.13255 0.85911 0.97954 0.86292 1.05814 1.26515 1.04920 0.35475 0.40381 0.24573 1.15981 0.83049 0.91682 0.58437 0.96592 0.96642 0.94107 0.09964 0.10453 0.29756 1.17458 0.81373 0.76084 0.53743 0.85888 0.78645 0.81015 0.01643 0.04743 0.01889 1.17456 0.81388 0.76649 0.57898 0.75499 0.80987 0.94176 0.03913 0.09309 0.13431 1.17443 0.81399 0.76307 0.49729 0.90899 0.79521 0.88912 0.05977 0.16201 0.18032 1.17444 0.81414 0.76320 0.48911 0.93385 0.81165 0.85169 0.10427 0.19296 0.06616 1.17460 0.81394 0.80247 0.23436 0.83496 0.79131 0.81618 0.04381 0.15208 0.09854 1.17472 0.81396 0.82035 0.22006 0.72905 0.86647 0.81870 0.11229 0.03226 0.06699 1.17415 0.81433 0.72669 0.72591 0.95198 0.86857 0.93205 0.22053 0.14891 0.19648 1.17437 0.81432 0.75274 0.67758 0.73106 0.93318 0.96390 0.08914 0.17180 0.18872 0.50730 0.19702 0.50697 0.20504 0.50620 0.21253 0.50248 0.24567 0.49945 0.23127 0.50461 0.24844 0.50862 0.23407 0.50911 0.24503 0.51279 0.25147 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 O O O O O O O N C C C C C C C C H H H H H H H H H -0.204703 -0.234259 -0.265880 -0.178226 -0.198192 -0.162072 -0.210888 0.133362 0.175188 -0.107045 -0.244202 -0.201476 0.237744 0.345140 -0.759596 -0.496801 0.295672 0.287988 0.281267 0.251844 0.269278 0.246944 0.257313 0.245861 0.235739 0.00000 1.17124240e+00 -7.67722989e-01 1.54223290e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9770 -1.9514 3.9200 5.2949 -90.4269 -82.7674 -94.3823 5.1296 5.8058 -2.3133 -1.2347 6.4248 -5.1901 5.1296 5.8058 -2.3133 96.3650 31.9997 4.5645 7.2387 -38.3782 0.3065 -24.8639 2.0237 17.1708 4.8538 -2821.3647 -1192.6837 -395.2030 3.3605 47.9773 113.8557 -39.9889 47.6599 -58.0635 -614.4170 -509.3209 -281.4585 -12.2989 31.3957 39.4783 0 -890.4055379 4.627E-9 3.169E-5 -0.9179781,4.7766806,-3.8587025,3.8137063,4.3164853,-1.7199142 C01 [X(C8H9N1O7)] 1.1712424 -0.767723 1.5422329 @ 0.000005842 0.000027390 -0.000013813 -0.000021146 -0.000096618 -0.000020045 -0.000021639 -0.000023834 -0.000025711 -0.000013557 0.000020055 0.000033044 0.000000428 0.000011802 -0.000006107 0.000003810 0.000012382 -0.000003202 -0.000006633 -0.000000401 0.000014026 -0.000044012 0.000039789 0.000006372 -0.000051594 0.000114215 0.000099013 0.000037641 -0.000090980 0.000013076 -0.000010725 -0.000005173 -0.000024148 0.000018266 0.000003233 -0.000011138 0.000098751 -0.000064224 -0.000027198 0.000024747 0.000034289 -0.000036984 0.000013211 -0.000002880 -0.000010317 -0.000023426 0.000017537 0.000014061 0.000000461 0.000012079 -0.000004623 0.000003845 0.000006941 -0.000003168 -0.000012606 0.000011377 -0.000008979 -0.000004135 0.000001013 0.000001700 0.000000729 -0.000004127 -0.000002107 0.000004795 -0.000004896 0.000004924 -0.000000054 -0.000007601 0.000001917 -0.000000779 -0.000007706 0.000008307 -0.000002222 -0.000003662 0.000001099 222.08809999999988 AuxInfo=1/0/N:15,16,12,11,14,10,13,9,8,7,4,5,6,3,2,1/E:(12,13)/CRV:3.3,4.3,5.3,7.3,10.1,11.1,12.1,13.1/rA:25OOOO1O1O1O1NCCC3C3C3C3CCHHHHHHHHH/rB:;;;;;;s5s6;s1s2;s1s8;s9;s10s11;s3s4s9;s2s7;s14;s3;s10;s11;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000140913 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C8H9NO7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 222.08809999999988 0 1 AuxInfo=1/0/N:15,16,12,11,14,10,13,9,8,7,4,5,6,3,2,1/E:(12,13)/CRV:3.3,4.3,5.3,7.3,10.1,11.1,12.1,13.1/rA:25OOOO1O1O1O1NCCC3C3C3C3CCHHHHHHHHH/rB:;;;;;;s5s6;s1s2;s1s8;s9;s10s11;s3s4s9;s2s7;s14;s3;s10;s11;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29542.inp" -scrdir="/scratch/" chk=000140913-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 000140913 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 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 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 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 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 (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| 0.000193 0.000063 0.061596 0.016796 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.248389e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1178.0553079610 178 420 178 60 60 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 25 25 25 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 0 222.08809999999988 AuxInfo=1/0/N:15,16,12,11,14,10,13,9,8,7,4,5,6,3,2,1/E:(12,13)/CRV:3.3,4.3,5.3,7.3,10.1,11.1,12.1,13.1/rA:25OOOO1O1O1O1NCCC3C3C3C3CCHHHHHHHHH/rB:;;;;;;s5s6;s1s2;s1s8;s9;s10s11;s3s4s9;s2s7;s14;s3;s10;s11;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.416070 0.000000 3.645971 2.771993 0.000000 2.787080 3.635817 2.338660 0.000000 3.620332 4.967051 6.919571 6.210339 0.000000 2.769333 3.345766 5.806604 5.525640 2.287835 0.000000 3.140364 2.340433 2.993082 3.324944 6.365603 4.577371 0.000000 2.499378 3.746900 5.808685 5.223043 1.285434 1.272730 5.090416 0.000000 1.472002 1.469177 2.394927 2.489760 4.544806 3.509307 2.776938 3.413956 0.000000 1.431119 3.279978 4.650991 3.800478 2.425421 2.486111 4.514333 1.601740 2.361376 0.000000 2.370332 2.394525 3.110899 3.387205 4.240343 3.806292 4.246496 3.392040 1.518709 2.334951 0.000000 2.362568 3.275674 4.336063 4.022350 3.094715 3.325944 5.034665 2.522170 2.352990 1.512391 1.354087 0.000000 2.446875 2.531134 1.389703 1.241273 5.885187 4.942429 2.702483 4.798722 1.554607 3.516584 2.565583 3.505866 0.000000 3.063250 1.423306 3.090256 3.898466 5.861686 3.935340 1.244162 4.582199 2.466972 4.229429 3.727220 4.553229 2.960184 0.000000 4.307513 2.391972 4.315517 5.398006 6.467384 4.312113 2.474411 5.242025 3.758588 5.277914 4.766312 5.540597 4.410750 1.505772 0.000000 4.860181 4.198945 1.485254 2.763584 8.261647 7.200950 3.830291 7.169507 3.779563 5.910754 4.463329 5.634394 2.427298 4.239790 5.408411 0.000000 2.089184 4.284979 5.334320 4.030792 2.524932 3.196452 5.201638 2.139787 3.221816 1.100911 3.205279 2.243158 4.074526 5.110603 6.227930 6.447711 0.000000 3.406935 2.842028 3.054074 3.896779 5.132051 4.699019 4.769090 4.359044 2.286897 3.402576 1.089259 2.203446 2.976551 4.172718 5.081102 4.319644 4.236891 0.000000 3.398236 4.250724 5.249179 4.959224 3.092321 3.906146 6.114208 2.956071 3.418879 2.294276 2.200778 1.089740 4.502187 5.576416 6.464167 6.502378 2.736571 2.704624 0.000000 4.855733 2.589401 4.323317 5.806033 6.873896 4.832992 3.224368 5.697932 4.033708 5.701730 4.776531 5.678122 4.689591 2.155280 1.102830 5.419868 6.726986 4.860966 6.517404 0.000000 4.293946 2.699467 5.088875 5.909140 5.860486 3.618952 3.123443 4.705000 4.025440 5.065078 4.913613 5.448507 4.965446 2.139217 1.104651 6.295701 6.006903 5.348223 6.301143 1.778461 0.000000 5.061439 3.340773 4.842390 5.874739 7.365566 5.158862 2.649895 6.130485 4.593760 6.151338 5.734248 6.526198 5.000666 2.144916 1.099190 5.715426 7.031165 6.051515 7.486692 1.808073 1.801005 0.000000 5.018574 4.473412 2.122920 2.850059 8.577131 7.370138 3.485572 7.432345 4.144561 6.229081 5.109968 6.204388 2.742547 4.175892 5.338982 1.102447 6.709995 5.139623 7.152640 5.515816 6.257138 5.455706 0.000000 5.083598 4.849806 2.134624 2.650395 8.389825 7.608022 4.620730 7.396070 4.124796 5.991855 4.602384 5.654325 2.686962 5.067920 6.336332 1.102705 6.383089 4.453749 6.432987 6.373650 7.151090 6.705659 1.801963 0.000000 5.683978 4.625707 2.060581 3.820251 8.961381 7.822582 4.432196 7.863297 4.452073 6.684274 4.979949 6.248531 3.305615 4.665569 5.612474 1.098393 7.312490 4.623016 7.058454 5.427480 6.572179 5.888144 1.816275 1.819194 0.000000 C8H9NO7 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 0 222.08809999999988 AuxInfo=1/0/N:15,16,12,11,14,10,13,9,8,7,4,5,6,3,2,1/E:(12,13)/CRV:3.3,4.3,5.3,7.3,10.1,11.1,12.1,13.1/rA:25OOOO1O1O1O1NCCC3C3C3C3CCHHHHHHHHH/rB:;;;;;;s5s6;s1s2;s1s8;s9;s10s11;s3s4s9;s2s7;s14;s3;s10;s11;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.8489110 0.3943923 0.3120984 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= 6555 NPrTT= 34293 LenC2= 5985 LenP2D= 20075. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 2.57D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 175 175 175 175 175 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -889.914169456153 -888.965680221050 0.948489235103 -889.530200199298 -0.564519978248 -887.968034835213 1.562165364086 -890.362672108734 -2.394637273521 -890.373494506988 -0.010822398254 -890.384487454852 -0.010992947864 -890.403607366735 -0.019119911882 -890.405207396174 -0.001600029439 -890.405386758177 -0.000179362003 -890.405459385981 -0.000072627804 -890.405466924593 -0.000007538612 -890.405470138265 -0.000003213672 -890.405571984117 -0.000101845851 -890.405571748909 0.000000235208 -890.405572344383 -0.000000595474 -890.405572281953 0.000000062430 -890.405572644484 -0.000000362531 -890.405572695171 -0.000000050687 -890.405572695744 -0.000000000573 -890.405572695819 -0.000000000075 -890.405572695819 0.000000000000 -890.405572695822 -0.000000000003 -890.405572696 23 8.867252439709e+02 -4.445150396988e+03 1.489964272361e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890006. IVT= 116080 IEndB= 116080 NGot= 939524096 MDV= 812501671 LenX= 812501671 LenY= 812469546 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= 15931 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129781517. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 9.08D-15 1.28D-09 XBig12= 2.52D+02 7.13D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 9.08D-15 1.28D-09 XBig12= 3.06D+02 6.90D+00. 75 vectors produced by pass 2 Test12= 9.08D-15 1.28D-09 XBig12= 8.64D-01 1.13D-01. 75 vectors produced by pass 3 Test12= 9.08D-15 1.28D-09 XBig12= 6.24D-04 4.34D-03. 65 vectors produced by pass 4 Test12= 9.08D-15 1.28D-09 XBig12= 1.57D-07 3.55D-05. 12 vectors produced by pass 5 Test12= 9.08D-15 1.28D-09 XBig12= 1.22D-11 3.68D-07. 3 vectors produced by pass 6 Test12= 9.08D-15 1.28D-09 XBig12= 2.93D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 380 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 147.567 11.143 117.471 0.950 0.773 88.449 263.079 55.238 225.413 -0.904 13.342 183.127 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1294.600S 2017-07-15T01:11:44.000+02:00 -18.82684 -18.82624 -18.82296 -18.82291 -18.81806 -18.78312 -18.78093 -14.21594 -10.06088 -10.05259 -10.04988 -10.03520 -9.96333 -9.96109 -9.95958 -9.91868 -1.12788 -1.04838 -1.02368 -1.00726 -0.97706 -0.95551 -0.94986 -0.77798 -0.75672 -0.70214 -0.68689 -0.64101 -0.58157 -0.57114 -0.56571 -0.52255 -0.50888 -0.49695 -0.47671 -0.46488 -0.45703 -0.44272 -0.43968 -0.42964 -0.42272 -0.41815 -0.40901 -0.39749 -0.38559 -0.37924 -0.36227 -0.35595 -0.34250 -0.33478 -0.32581 -0.30589 -0.29349 -0.28612 -0.28209 -0.27444 -0.25846 -0.25394 -0.24543 -0.24426 -0.13738 -0.09461 -0.06590 -0.05706 0.01766 0.03483 0.04386 0.06086 0.08311 0.08787 0.09302 0.09952 0.11132 0.11517 0.12361 0.13371 0.13622 0.14233 0.15719 0.15934 0.16400 0.16767 0.17520 0.20203 0.21224 0.22605 0.23040 0.23169 0.24241 0.25249 0.25548 0.26222 0.27244 0.27790 0.28804 0.30628 0.31649 0.32631 0.33607 0.33911 0.34931 0.35783 0.37767 0.38648 0.40039 0.42061 0.44124 0.45335 0.47369 0.47716 0.49539 0.50203 0.51962 0.54569 0.55469 0.59760 0.60036 0.61384 0.63461 0.64542 0.64996 0.67197 0.68398 0.69522 0.71461 0.74112 0.74928 0.76446 0.79751 0.80562 0.81556 0.82688 0.84379 0.85985 0.87790 0.89397 0.92097 0.92740 0.94907 0.96982 0.97243 1.02515 1.04364 1.05681 1.06840 1.07450 1.09125 1.09374 1.10311 1.12578 1.19978 1.23906 1.28793 1.34174 1.39753 1.56621 1.64034 1.67846 1.68495 1.72437 1.79650 1.80159 22.30900 22.36895 22.44035 22.48477 22.49202 22.55219 22.60093 22.66054 31.22701 41.42448 41.48643 41.51210 41.51333 41.52442 41.53518 41.55297 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 O O O O O O O N C C C C C C C C H H H H H H H H H -0.204492 -0.234296 -0.265910 -0.178211 -0.198169 -0.162067 -0.210999 0.133418 0.175327 -0.107616 -0.244269 -0.201429 0.237654 0.345449 -0.759598 -0.496807 0.295820 0.287960 0.281261 0.251822 0.269268 0.246935 0.257319 0.245896 0.235736 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 16 O O O O O O O N C C C C C C C C -0.204492 -0.234296 -0.265910 -0.178211 -0.198169 -0.162067 -0.210999 0.133418 0.175327 0.188204 0.043691 0.079833 0.237654 0.345449 0.008426 0.242144 0.00000 1.20838860e+00 -4.84139139e-01 1.62648650e+00 1.47566741e+02 1.11425370e+01 1.17470505e+02 9.49873278e-01 7.72993522e-01 8.84492112e+01 0.0007 0.0009 0.0012 1.2736 5.3256 9.4851 33.2238 44.2649 52.4220 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 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 33.1339 44.2571 52.3994 71.3167 73.9959 90.1228 102.9709 105.0597 119.5086 156.5508 182.9520 221.4374 259.0164 272.3384 306.9805 321.4761 342.7928 391.8455 423.6780 478.5818 533.8098 565.7580 593.4371 638.8442 663.3761 694.5952 736.9643 749.4938 771.4718 801.5598 804.2613 858.8703 882.6267 933.7454 942.0854 968.3550 986.2592 996.2847 1043.8523 1060.8872 1107.3352 1116.6636 1120.5145 1150.7274 1171.5483 1184.3767 1201.9271 1248.0899 1261.7944 1304.8859 1383.5770 1421.7456 1443.2830 1450.5553 1452.1346 1452.9263 1465.0423 1619.4309 1667.4718 1675.3056 3008.7536 3008.7871 3093.6401 3098.5115 3114.3393 3146.3606 3156.0474 3209.1252 3237.4938 6.4492 7.5648 5.3933 2.6288 3.2298 2.1300 2.2151 1.3267 4.9032 6.4821 5.7294 5.6454 5.2335 7.0060 4.1811 7.1088 4.7402 7.1724 5.9117 6.2965 4.3343 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