Gaussian 09 GINC-KIMIK2064 CBGUSER 000264201 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 190.13389999999993 0 1 AuxInfo=1/0/N:15,14,13,10,9,7,12,6,5,4,11,8,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:26OON2C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s1s6;s4;s5;s3s8;s7s11;s9;s10s13;s1;s6;s7;s9;s10;s12;s13;s14;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5498.inp" -scrdir="/scratch/" chk=000264201.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000264201 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 12 13 13 14 15 15 15 8 15 3 26 11 5 6 9 7 10 8 16 12 17 11 13 18 14 19 12 20 14 21 22 23 24 25 1.3775 1.4487 1.3868 1.0169 1.3029 1.4112 1.4584 1.4158 1.467 1.4139 1.35 1.0962 1.3403 1.0978 1.4894 1.3884 1.0898 1.3889 1.0901 1.4731 1.0931 1.4041 1.0889 1.0879 1.0953 1.0929 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 3 2 5 5 6 4 4 7 4 4 8 5 5 12 1 1 6 4 4 13 5 5 14 3 3 8 7 7 11 9 9 14 10 10 13 1 1 1 23 23 24 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 26 11 6 9 9 7 10 10 8 16 16 12 17 17 6 11 11 13 18 18 14 19 19 8 12 12 11 20 20 14 21 21 13 22 22 23 24 25 24 25 25 118.8148 102.5461 113.9667 124.2122 118.9585 116.8061 124.1894 119.1425 116.6611 126.0144 115.7314 118.2478 126.5772 114.3283 119.0668 114.2969 121.6031 123.9716 121.0814 119.1096 119.8057 121.1622 119.2776 119.5574 118.875 127.5295 113.588 123.8093 121.8619 114.3241 119.947 120.2339 119.8191 119.7007 120.365 119.9343 110.2202 110.565 101.4321 111.7429 111.1663 111.272 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 15 15 8 8 8 26 2 2 6 6 9 9 5 5 9 9 5 5 6 6 4 4 10 10 4 4 7 7 4 4 16 16 5 5 17 17 1 1 6 6 4 4 18 18 5 5 19 19 3 3 8 8 9 9 21 21 1 1 1 1 1 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 8 8 15 15 15 3 11 11 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 8 8 8 8 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 14 14 14 14 6 11 23 24 25 11 8 12 7 10 7 10 8 16 8 16 13 18 13 18 12 17 12 17 14 19 14 19 1 11 1 11 11 20 11 20 3 12 3 12 14 21 14 21 13 22 13 22 7 20 7 20 10 22 10 22 -168.9521 15.0118 62.4957 -61.5483 -179.6605 177.3344 -179.3122 -0.3775 -0.753 178.2552 -178.9401 0.0681 34.7326 -146.2085 -147.0446 32.0143 -0.746 179.9175 -179.0663 1.5972 -34.9349 147.0118 146.0345 -32.0189 0.6769 -179.9287 179.7589 -0.8467 -176.3168 -0.3878 4.6456 -179.4254 1.8488 -177.3142 179.8193 0.6563 -62.1758 118.746 122.1812 -56.897 0.6844 -179.3617 -179.9836 -0.0298 -0.7493 179.336 179.858 -0.0567 -123.2659 55.954 55.7163 -125.0639 0.0659 179.981 -179.8882 0.0269 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 135 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 32733 LenC2= 5870 LenP2D= 20164. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 4.28D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00151 0.00310 0.00945 0.01473 0.01512 0.01593 0.01766 0.01884 0.01952 0.02020 0.02033 0.02067 0.02071 0.02107 0.02126 0.02139 0.02179 0.02270 0.02429 0.02588 0.03373 0.10024 0.10749 0.15507 0.15675 0.15691 0.15981 0.15999 0.16000 0.16007 0.16018 0.16066 0.16624 0.16903 0.21111 0.21988 0.22270 0.22755 0.23247 0.24188 0.24533 0.24870 0.25506 0.29570 0.31504 0.33931 0.33948 0.34132 0.34247 0.34430 0.34524 0.34778 0.34820 0.34920 0.35023 0.35260 0.35896 0.37389 0.38731 0.39985 0.40486 0.42894 0.43672 0.44843 0.45607 0.46275 0.47393 0.48709 0.53752 0.57509 0.63888 0.69611 RFO step: Lambda=-2.41076709D-08. 1 2 3 0.00164249 0.00000200 0.00000000 0.00000180 0.00000058 0.00000058 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 D51 D52 D53 D54 D55 D56 2.66307 2.79568 2.77689 1.87208 2.54349 2.72345 2.74802 2.70376 2.75430 2.69782 2.61339 2.07598 2.59787 2.07898 2.79766 2.65393 2.07183 2.65424 2.07256 2.76394 2.07043 2.68032 2.06967 2.06905 2.08025 2.09201 2.08006 2.09006 1.77356 1.93142 2.19959 2.05895 2.02403 2.17690 2.07232 2.03394 2.33674 1.99647 1.94982 2.30747 1.97738 1.99802 1.96474 2.08467 2.22973 2.13353 2.06402 2.08563 2.13260 2.06459 2.08599 2.00372 2.13568 2.14378 2.29012 2.02630 1.96599 2.08848 2.09507 2.09964 2.08043 2.10048 2.10227 1.93260 1.92370 1.82057 1.92780 1.93926 1.91740 2.29432 -0.93642 1.18027 -0.95810 -3.01544 3.12398 -3.12423 0.01898 -0.03337 3.10028 -3.13558 -0.00193 0.12480 -3.03797 -3.05548 0.06493 -0.00708 3.13738 -3.11325 0.03121 -0.09366 3.07670 3.05572 -0.05710 0.00904 -3.13556 -3.13985 -0.00127 3.06639 0.02301 -0.05443 -3.09781 0.00490 -3.09063 3.11745 0.02192 -0.10987 3.03010 2.92756 -0.21566 0.00918 -3.13509 -3.13531 0.00360 -0.00710 3.13690 3.13754 -0.00165 -2.94765 0.14912 0.19569 -2.99072 -0.00202 3.13716 -3.14093 -0.00174 0.00000 -0.00001 0.00000 0.00002 0.00003 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00005 -0.00010 0.00004 0.00008 0.00005 0.00000 -0.00005 -0.00008 -0.00001 -0.00001 -0.00001 0.00004 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00009 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00015 0.00010 -0.00004 0.00000 -0.00001 0.00002 0.00003 -0.00004 0.00001 -0.00002 -0.00003 0.00005 0.00008 0.00001 -0.00008 0.00002 -0.00008 0.00006 0.00004 0.00001 -0.00006 0.00005 -0.00002 -0.00003 -0.00001 -0.00007 0.00008 -0.00007 -0.00001 0.00007 -0.00002 -0.00006 0.00008 -0.00002 -0.00006 0.00007 0.00002 -0.00003 0.00004 0.00001 -0.00006 0.00003 -0.00075 -0.00070 -0.00090 -0.00090 -0.00094 -0.00004 -0.00031 -0.00028 0.00020 0.00018 0.00006 0.00004 -0.00078 -0.00064 -0.00064 -0.00050 0.00001 -0.00001 -0.00011 -0.00013 0.00077 0.00045 0.00079 0.00047 -0.00008 -0.00004 -0.00010 -0.00006 0.00020 0.00016 0.00006 0.00002 -0.00078 -0.00048 -0.00045 -0.00015 0.00052 0.00050 0.00057 0.00054 -0.00004 -0.00002 -0.00002 0.00000 0.00005 0.00004 0.00001 0.00000 -0.00020 -0.00049 -0.00017 -0.00046 0.00001 0.00002 -0.00001 -0.00001 0.00004 0.00002 0.00000 0.00000 0.00004 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00004 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00004 -0.00016 0.00012 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00002 -0.00004 0.00005 -0.00004 -0.00001 -0.00001 -0.00008 0.00007 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00010 0.00013 -0.00002 0.00007 -0.00004 -0.00003 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00004 0.00003 0.00005 -0.00002 -0.00003 -0.00096 -0.00110 -0.00052 -0.00056 -0.00052 -0.00014 0.00044 0.00012 0.00017 0.00026 -0.00006 0.00003 -0.00105 -0.00060 -0.00082 -0.00037 0.00007 0.00004 -0.00014 -0.00017 0.00077 0.00044 0.00067 0.00035 -0.00010 -0.00008 -0.00001 0.00001 0.00031 0.00047 -0.00013 0.00002 -0.00036 -0.00043 -0.00003 -0.00011 0.00054 0.00087 0.00038 0.00070 -0.00011 -0.00007 -0.00008 -0.00004 0.00006 0.00004 0.00004 0.00002 -0.00037 -0.00030 -0.00072 -0.00065 0.00004 0.00006 0.00000 0.00002 0.00005 -0.00004 -0.00010 0.00003 0.00012 0.00004 0.00001 -0.00006 -0.00009 0.00000 0.00001 -0.00001 0.00003 0.00002 -0.00006 0.00002 0.00000 0.00000 0.00000 -0.00005 -0.00004 -0.00004 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00019 -0.00006 0.00008 0.00000 0.00000 0.00001 0.00004 -0.00005 0.00001 0.00004 -0.00004 0.00001 0.00013 -0.00003 -0.00009 0.00002 -0.00016 0.00013 0.00004 0.00004 -0.00008 0.00005 0.00000 -0.00004 -0.00012 0.00005 0.00006 0.00000 -0.00004 0.00004 -0.00002 -0.00007 0.00009 -0.00001 -0.00007 0.00009 0.00003 -0.00007 0.00007 0.00006 -0.00009 0.00000 -0.00171 -0.00180 -0.00142 -0.00146 -0.00146 -0.00017 0.00013 -0.00016 0.00037 0.00045 0.00000 0.00008 -0.00183 -0.00124 -0.00146 -0.00087 0.00008 0.00003 -0.00025 -0.00030 0.00154 0.00089 0.00146 0.00082 -0.00017 -0.00011 -0.00011 -0.00005 0.00051 0.00062 -0.00007 0.00005 -0.00113 -0.00091 -0.00048 -0.00026 0.00106 0.00136 0.00095 0.00125 -0.00015 -0.00008 -0.00010 -0.00004 0.00011 0.00009 0.00005 0.00003 -0.00057 -0.00079 -0.00089 -0.00111 0.00005 0.00007 -0.00001 0.00001 2.66312 2.79564 2.77679 1.87211 2.54361 2.72348 2.74803 2.70370 2.75421 2.69782 2.61340 2.07596 2.59790 2.07900 2.79760 2.65395 2.07183 2.65424 2.07256 2.76389 2.07039 2.68028 2.06966 2.06904 2.08026 2.09201 2.08005 2.08987 1.77350 1.93150 2.19959 2.05895 2.02404 2.17694 2.07227 2.03395 2.33678 1.99643 1.94983 2.30760 1.97735 1.99794 1.96475 2.08452 2.22986 2.13357 2.06406 2.08555 2.13265 2.06458 2.08595 2.00360 2.13573 2.14385 2.29012 2.02626 1.96603 2.08846 2.09500 2.09973 2.08042 2.10041 2.10236 1.93263 1.92362 1.82064 1.92786 1.93917 1.91740 2.29260 -0.93822 1.17885 -0.95956 -3.01690 3.12381 -3.12410 0.01881 -0.03299 3.10073 -3.13558 -0.00186 0.12298 -3.03921 -3.05694 0.06406 -0.00700 3.13742 -3.11350 0.03091 -0.09213 3.07759 3.05718 -0.05628 0.00886 -3.13568 -3.13996 -0.00132 3.06690 0.02364 -0.05451 -3.09777 0.00376 -3.09155 3.11697 0.02166 -0.10880 3.03146 2.92851 -0.21441 0.00904 -3.13517 -3.13541 0.00356 -0.00699 3.13698 3.13759 -0.00162 -2.94822 0.14833 0.19480 -2.99183 -0.00197 3.13724 -3.14094 -0.00173 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000008 0.007183 0.001643 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.785417e-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 R26 R27 1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 12 13 13 14 15 15 15 8 15 3 26 11 5 6 9 7 10 8 16 12 17 11 13 18 14 19 12 20 14 21 22 23 24 25 1.4092 1.4794 1.4695 0.9907 1.346 1.4412 1.4542 1.4308 1.4575 1.4276 1.3829 1.0986 1.3747 1.1002 1.4805 1.4044 1.0964 1.4046 1.0968 1.4626 1.0956 1.4184 1.0952 1.0949 1.1008 1.107 1.1007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 3 2 5 5 6 4 4 7 4 4 8 5 5 12 1 1 6 4 4 13 5 5 14 3 3 8 7 7 11 9 9 14 10 10 13 1 1 1 23 23 24 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 26 11 6 9 9 7 10 10 8 16 16 12 17 17 6 11 11 13 18 18 14 19 19 8 12 12 11 20 20 14 21 21 13 22 22 23 24 25 24 25 25 119.7519 101.6176 110.6623 126.027 117.9694 115.9683 124.7271 118.7351 116.5363 133.8853 114.3893 111.7163 132.2083 113.2955 114.4784 112.5711 119.4431 127.7541 122.2423 118.2596 119.4979 122.189 118.2922 119.5186 114.8048 122.3656 122.8296 131.2142 116.0985 112.6429 119.661 120.0386 120.3003 119.2 120.3485 120.4514 110.7296 110.2196 104.3111 110.4548 111.1114 109.8592 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 15 15 8 8 8 26 2 2 6 6 9 9 5 5 9 9 5 5 6 6 4 4 10 10 4 4 7 7 4 4 16 16 5 5 17 17 1 1 6 6 4 4 18 18 5 5 19 19 3 3 8 8 9 9 21 1 1 1 1 1 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 8 8 15 15 15 3 11 11 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 8 8 8 8 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 14 14 14 6 11 23 24 25 11 8 12 7 10 7 10 8 16 8 16 13 18 13 18 12 17 12 17 14 19 14 19 1 11 1 11 11 20 11 20 3 12 3 12 14 21 14 21 13 22 13 22 7 20 7 20 10 22 10 131.4546 -53.6529 67.6247 -54.895 -172.7719 178.991 -179.0054 1.0872 -1.9118 177.6329 -179.6554 -0.1108 7.1507 -174.0629 -175.0659 3.7205 -0.4057 179.7588 -178.376 1.7885 -5.3666 176.2819 175.0797 -3.2718 0.5179 -179.6545 -179.9004 -0.0728 175.6914 1.3186 -3.1189 -177.4916 0.2806 -177.0803 178.617 1.256 -6.295 173.6119 167.737 -12.3562 0.5262 -179.6274 -179.6403 0.2062 -0.4068 179.731 179.7677 -0.0945 -168.8879 8.5442 11.2122 -171.3557 -0.1157 179.7463 -179.9618 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13389999999993 AuxInfo=1/0/N:15,14,13,10,9,7,12,6,5,4,11,8,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:26OON2C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s1s6;s4;s5;s3s8;s7s11;s9;s10s13;s1;s6;s7;s9;s10;s12;s13;s14;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.377132 0.000000 3.081654 1.386772 0.000000 3.690542 4.897046 4.018254 0.000000 4.433363 4.561789 4.051058 1.411234 0.000000 2.291333 4.646511 3.488454 1.458356 2.536284 0.000000 4.276113 3.821537 3.556059 2.543682 1.466986 3.055604 0.000000 1.377487 3.646456 2.406249 2.502886 3.120173 1.349976 3.051974 0.000000 4.696493 6.039107 5.147383 1.415849 2.435378 2.448219 3.813928 3.668897 0.000000 5.825726 5.493311 5.194784 2.436026 1.413931 3.805509 2.452082 4.504469 2.785318 0.000000 2.503233 2.255756 1.302863 3.040262 3.034756 2.507577 2.482677 1.489435 4.332205 4.321626 0.000000 3.544957 2.765341 2.491157 3.133156 2.508333 3.074478 1.340286 2.478807 4.516654 3.663577 1.473120 0.000000 6.011961 6.748192 6.067332 2.441703 2.816314 3.740176 4.280534 4.885338 1.388390 2.415156 5.294886 5.230434 0.000000 6.492747 6.510205 6.089133 2.820277 2.441464 4.275874 3.746562 5.227600 2.417703 1.388925 5.292258 4.884487 1.404064 0.000000 1.448714 4.084958 2.943447 4.924664 5.482230 3.621334 5.059961 2.433086 5.987120 6.874431 2.875425 4.019176 7.262900 7.650365 0.000000 2.454372 5.629765 4.386500 2.171737 3.419512 1.096161 4.042188 2.103505 2.659886 4.564696 3.484130 4.095430 4.024185 4.811134 3.884291 0.000000 5.220489 4.529265 4.486920 3.417426 2.164309 4.039536 1.097835 4.077186 4.559424 2.641077 3.467281 2.105070 4.796755 4.007686 5.958897 4.950051 0.000000 4.652326 6.570695 5.526536 2.166484 3.419952 2.627237 4.702631 3.875891 1.089824 3.875141 4.799965 5.231114 2.149313 3.405520 5.968340 2.432936 5.515587 0.000000 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0.40077 0.46998 -0.47622 -0.72398 0.58237 0.98272 -1.11222 -0.28082 -0.47538 0.04428 0.00701 -0.04098 0.00159 0.02545 -0.03065 0.00342 0.20054 0.14073 -0.27166 0.05983 0.14234 0.04874 0.01644 0.13639 -0.00425 0.05160 0.04014 0.15749 -0.17745 -0.06565 -0.01907 0.05684 0.07555 -0.02337 -0.01235 -0.00025 0.00466 -0.00923 -0.00341 0.00678 -0.00431 0.00402 0.00911 0.00864 0.00091 0.01184 -0.03400 0.00387 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13229 0.85940 0.94477 0.88862 0.98906 1.17427 1.28614 0.14224 0.36959 0.45812 1.13247 0.85926 0.96162 0.93672 1.21238 0.99772 1.18615 0.41820 0.28372 0.40352 1.16006 0.82991 0.91826 0.78986 0.97604 0.83029 1.00992 0.24787 0.00930 0.26511 1.17434 0.81383 0.75724 0.42825 0.89981 0.90378 0.81171 -0.01628 -0.22261 0.09588 1.17431 0.81385 0.75446 0.43962 0.90124 0.90311 0.82045 -0.00505 -0.18992 0.06545 1.17425 0.81402 0.74187 0.55494 0.90593 0.93050 0.82330 0.09929 0.17328 0.27689 1.17439 0.81398 0.75756 0.50993 0.93525 0.84408 0.83807 0.05759 0.19859 0.17473 1.17445 0.81385 0.77861 0.29002 0.89375 0.82649 0.82203 -0.02010 0.00226 0.17001 1.17435 0.81400 0.75324 0.53522 0.89560 0.92505 0.80889 0.08198 0.21112 0.19759 1.17436 0.81399 0.75355 0.53971 0.89188 0.91858 0.81649 0.08185 0.20265 0.21318 1.17429 0.81396 0.76165 0.40702 0.84356 0.91152 0.84964 0.14337 0.05711 0.13990 1.17435 0.81403 0.75390 0.49517 0.94157 0.83622 0.85112 0.07013 0.16519 0.16593 1.17438 0.81412 0.75463 0.52083 0.90578 0.90616 0.81160 0.12673 0.02396 0.21388 1.17436 0.81413 0.75328 0.51791 0.90871 0.90471 0.81530 0.15422 0.04381 0.16876 1.17433 0.81426 0.75356 0.67346 0.68939 0.97628 0.98388 0.05964 0.19478 0.19941 0.51020 0.23992 0.51518 0.26273 0.51931 0.23618 0.51967 0.23732 0.51288 0.24158 0.51964 0.24860 0.51983 0.24762 0.51378 0.24319 0.51789 0.26090 0.51558 0.25284 0.47116 0.14875 1.5297 0.9666 0.2705 1.8296 -69.3409 -83.6350 -85.4585 0.4348 -0.5347 -2.2722 10.1372 -4.1569 -5.9803 0.4348 -0.5347 -2.2722 57.0384 17.6206 44.5029 1.9768 14.3221 37.9354 19.0232 18.6772 17.8077 17.9335 -2560.8345 -1005.3259 -404.5471 75.9899 109.8201 101.2842 -12.4898 169.8241 -7.2989 -560.6181 -502.5762 -212.6225 35.6304 70.5082 67.5540 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13389999999993 AuxInfo=1/0/N:15,14,13,10,9,7,12,6,5,4,11,8,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:26OON2C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s1s6;s4;s5;s3s8;s7s11;s9;s10s13;s1;s6;s7;s9;s10;s12;s13;s14;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.207561 0.000000 2.741153 1.469468 0.000000 3.756064 5.509529 4.598759 0.000000 4.625868 5.184745 4.639652 1.441186 0.000000 2.322626 4.878552 3.696231 1.454189 2.580115 0.000000 4.586304 3.994045 3.769689 2.567996 1.457515 3.127120 0.000000 1.409237 3.683677 2.382288 2.610637 3.267663 1.382948 3.185664 0.000000 4.695403 6.922311 5.953563 1.430768 2.461356 2.446191 3.836347 3.800072 0.000000 6.011606 6.408507 6.007219 2.468490 1.427626 3.845699 2.453917 4.679050 2.798589 0.000000 2.495757 2.316623 1.345960 3.299833 3.317680 2.571272 2.584324 1.480458 4.689594 4.707380 0.000000 3.848675 2.651230 2.461408 3.208056 2.589692 3.133042 1.374731 2.584346 4.624050 3.791248 1.462614 0.000000 6.058926 7.861908 7.055621 2.482625 2.857209 3.762843 4.310970 5.059889 1.404397 2.434822 5.745613 5.379151 0.000000 6.625195 7.641377 7.082066 2.869723 2.479374 4.318519 3.768994 5.423619 2.440406 1.404562 5.756482 5.041761 1.418364 0.000000 1.479408 4.230873 2.889957 4.935027 5.660763 3.550145 5.397029 2.498755 5.918457 7.061442 3.097148 4.459786 7.260683 7.764101 0.000000 2.348019 5.732210 4.422909 2.154260 3.503144 1.098560 4.207707 2.060015 2.551444 4.617175 3.473674 4.206528 3.954730 4.813663 3.572971 0.000000 5.651921 4.438297 4.533914 3.489457 2.145450 4.207943 1.100151 4.262463 4.603813 2.545258 3.496231 2.086517 4.799100 3.949595 6.381290 5.275541 0.000000 4.561241 7.408813 6.283263 2.175895 3.450474 2.609318 4.732748 3.974711 1.096366 3.894946 5.119316 5.329673 2.165791 3.432774 5.786887 2.231939 5.588748 0.000000 6.774918 6.527987 6.369512 3.455668 2.173755 4.742695 2.620537 5.390496 3.895326 1.096750 5.144383 3.983838 3.429332 2.166481 7.739352 5.601363 2.228320 4.991678 0.000000 4.625209 2.170788 2.612850 4.282025 3.506807 4.206676 2.101302 3.503917 5.684320 4.530314 2.138573 1.095624 6.352851 5.867243 5.014278 5.263940 2.312728 6.419413 4.488100 0.000000 6.842741 8.915281 8.054882 3.469078 3.952398 4.616729 5.405997 5.966032 2.170659 3.430950 6.762476 6.462856 1.095222 2.186039 8.054604 4.603835 5.869107 2.492497 4.339004 7.445468 0.000000 7.719883 8.565755 8.094862 3.964604 3.467661 5.413025 4.627759 6.509169 3.435622 2.173847 6.777696 5.957582 2.187385 1.094895 8.849961 5.881969 4.604525 4.340813 2.498161 6.697047 2.525840 0.000000 2.133857 3.433777 2.265625 5.437687 5.939065 4.137809 5.410954 2.862592 6.573503 7.360237 2.921944 4.271987 7.868036 8.216562 1.100823 4.378915 6.306857 6.572120 7.917403 4.604847 8.737959 9.290247 0.000000 2.132201 4.622951 3.401666 4.890034 5.573460 3.622372 5.345384 2.770333 5.834742 6.916377 3.368840 4.524461 7.122206 7.599748 1.107042 3.653369 6.284357 5.736024 7.579783 5.086750 7.906266 8.660369 1.813593 0.000000 2.050679 5.143862 3.809880 5.677484 6.553413 4.238289 6.405031 3.351127 6.503149 7.936711 4.102713 5.503143 7.887040 8.528982 1.100722 4.004787 7.418005 6.201218 8.678821 6.073496 8.590758 9.619896 1.815562 1.806940 0.000000 4.555309 0.990660 1.930558 6.356587 6.129512 5.593125 4.975901 4.308871 7.749143 7.376827 3.093170 3.625902 8.748594 8.587323 4.371881 6.350302 5.423931 8.157707 7.512348 3.146776 9.784934 9.525865 3.414858 4.869887 5.154496 0.000000 1.1732697 0.3801124 0.2928748 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= 168 168 168 168 168 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 32733 LenC2= 5810 LenP2D= 19865. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.90D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 167 167 167 168 168 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -667.889950811496 -667.924156541887 -0.034205730391 -668.032905794090 -0.108749252203 -667.767825806179 0.265079987911 -668.078052049429 -0.310226243250 -668.099537537223 -0.021485487794 -668.100550942103 -0.001013404880 -668.100647988632 -0.000097046529 -668.100654533791 -0.000006545158 -668.100657120264 -0.000002586473 -668.100696093653 -0.000038973389 -668.100696304001 -0.000000210349 -668.100696211482 0.000000092519 -668.100696418757 -0.000000207274 -668.100696424757 -0.000000006000 -668.100696424957 -0.000000000200 -668.100696425037 -0.000000000080 -668.100696425036 0.000000000001 -668.100696425046 -0.000000000010 -668.100696425 19 6.656098761001e+02 -3.421493955625e+03 1.156444302713e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 402653184 MDV= 291858886 LenX= 291858886 LenY= 291828861 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.01838726e-01 3.80286500e-01 1.06430941e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.003875461 -0.010266685 -0.002878693 0.021823602 0.038884790 0.017149465 0.006199789 -0.039278121 0.011437731 0.010093993 -0.015507823 0.004643110 0.003616658 0.016501016 -0.007078310 -0.025656601 0.001107811 0.001736611 -0.026561139 0.002306844 -0.003293495 0.008608402 0.003850132 -0.000144729 -0.001225053 -0.005754699 -0.000781637 -0.001654512 0.004549595 -0.004612606 -0.018589710 -0.004450260 -0.009004462 0.029738607 0.000285140 -0.000734181 -0.008495781 -0.004673206 0.006019419 -0.009426309 0.005553574 0.002878065 0.002886533 -0.013558002 -0.000974997 0.004018141 -0.000913768 0.002254333 0.001748230 0.003201920 0.000774469 0.001198400 -0.003903137 0.000780254 0.000238796 0.003885822 -0.002045071 -0.001030937 0.005221391 -0.002648327 -0.003174050 -0.002181393 0.002633397 -0.004122938 0.002927510 0.001089874 0.004880742 0.003315710 0.002922281 0.005703928 0.005822036 -0.002854468 0.007943176 0.000868627 -0.000681116 -0.012637428 0.002205173 -0.016586916 0.039278121 0.010703940 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -668.123677713738 -668.123692170897 -0.000014457159 -668.123691883447 0.000000287449 -668.123692214597 -0.000000331150 -668.123692245933 -0.000000031336 -668.123692258642 -0.000000012709 -668.123692258865 -0.000000000223 -668.123692258863 0.000000000002 -668.123692258893 -0.000000000031 -668.123692259 9 6.648696288689e+02 -3.374963982829e+03 1.133577834989e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 402653184 MDV= 291858886 LenX= 291858886 LenY= 291828861 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= 14878 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 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 V -18.799129 -18.780915 -14.040378 -9.975878 -9.950338 -9.933991 -9.932096 -9.927989 -9.921302 -9.915532 -9.914743 -9.914485 -9.914031 -9.912737 -9.910988 -0.976795 -0.954786 -0.802469 -0.790536 -0.730349 -0.721750 -0.680019 -0.673299 -0.621559 -0.583284 -0.579342 -0.552674 -0.520975 -0.491776 -0.459562 -0.448648 -0.434810 -0.428372 -0.408699 -0.400282 -0.394984 -0.391426 -0.380727 -0.363845 -0.358859 -0.346236 -0.342919 -0.337710 -0.315589 -0.307299 -0.304447 -0.283584 -0.266045 -0.250766 -0.235190 -0.224554 -0.207440 -0.176522 -0.088110 -0.082561 -0.035577 0.013186 0.020261 0.048658 0.075167 0.079181 0.095558 0.103071 0.108381 0.115796 0.127845 0.129242 0.134348 0.158250 0.164655 0.177593 0.185739 0.194270 0.203504 0.215553 0.217312 0.226406 0.235952 0.237760 0.244684 0.254588 0.261394 0.268411 0.288254 0.293433 0.302937 0.306276 0.319762 0.337551 0.342336 0.345214 0.352578 0.357798 0.360699 0.367419 0.373475 0.382501 0.392328 0.397413 0.410891 0.415950 0.424547 0.431468 0.442999 0.459267 0.468689 0.480996 0.493486 0.503596 0.519644 0.526473 0.535746 0.560257 0.571007 0.577878 0.586561 0.594568 0.625422 0.629359 0.655045 0.669033 0.704991 0.725858 0.736741 0.740960 0.764717 0.804052 0.833451 0.838678 0.863555 0.875610 0.900289 0.928535 0.939925 0.941772 0.958396 0.982708 0.997206 1.026187 1.032265 1.066556 1.075250 1.082014 1.112180 1.129890 1.150999 1.166357 1.223005 1.237385 1.268624 1.313277 1.363668 1.404806 1.450724 1.476286 1.599377 1.745102 22.245859 22.463126 22.521561 22.542699 22.567315 22.573354 22.624767 22.676468 22.690777 22.754662 22.768746 22.773592 31.507488 41.441410 41.554561 29.118527 29.117175 22.047791 15.956514 15.953469 15.958568 15.954416 15.953958 15.954185 15.955444 15.953991 15.954080 15.955608 15.954226 15.952868 2.475507 2.528143 1.856350 1.730877 1.636253 1.612618 1.699161 1.691652 1.640685 1.702726 1.609807 1.426255 1.472317 1.474871 1.574259 1.532996 1.383716 1.568240 1.413827 1.275398 1.554779 1.365008 1.301352 1.579066 1.193427 1.397879 1.225751 1.446960 1.574323 1.414355 1.530180 1.313867 1.599325 1.587721 1.842276 2.054772 1.655620 1.751672 1.536078 1.648303 1.462584 1.868761 2.260957 1.981728 2.038611 1.849068 1.356895 1.216235 1.566174 1.559393 1.183455 1.262402 1.234846 1.328125 1.713651 1.188145 1.154533 1.457699 1.361441 1.621066 1.477651 1.154852 1.411239 1.114614 1.355071 1.623436 1.228458 1.501219 1.493469 1.582867 1.781177 1.496925 1.987308 1.950551 1.569637 2.257053 1.827008 1.914557 1.471844 1.888495 2.053908 1.766105 1.543443 1.617926 1.815558 1.553102 2.400647 2.136092 1.840772 2.083497 1.992098 1.801338 1.727534 1.941626 2.034159 1.913920 1.707939 2.305604 2.248506 2.336414 2.432407 2.314195 2.036202 2.883365 2.826221 2.559766 2.451399 2.773076 2.360496 2.704994 2.151713 2.118975 2.476293 2.387536 3.143427 2.677292 2.942832 2.886708 2.840900 2.739283 2.902746 2.840362 2.851678 2.760595 2.974667 2.776494 2.800867 2.862575 2.805643 2.646102 2.640264 2.733080 3.140147 2.741094 2.769660 2.695327 2.848327 3.598087 3.499502 2.992856 4.557680 5.369874 57.416276 57.407048 57.391985 57.400589 57.404761 57.407103 57.397988 57.395414 57.405265 57.398986 57.393464 57.380438 80.064382 105.852941 105.842239 6.648696288689D+02 PT2789.600S 2018-02-27T06:32:21.000+01:00 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 26 O O N C C C C C C C C C C C C H H H H H H H H H H H -0.244491 -0.391746 -0.036611 0.354042 0.322481 -0.494275 -0.304181 0.248639 -0.397030 -0.406230 -0.102019 -0.267620 -0.252050 -0.255187 -0.518990 0.249885 0.222091 0.244513 0.243014 0.245544 0.231761 0.232545 0.243032 0.221210 0.231587 0.380085 0.00000 -9.93399 -9.93210 -9.92799 -9.92130 -9.91553 -9.91474 -9.91449 -9.91403 -9.91274 -9.91099 -0.97680 -0.95479 -0.80247 -0.79054 -0.73035 -0.72175 -0.68002 -0.67330 -0.62156 -0.58328 -0.57934 -0.55267 -0.52098 -0.49178 -0.45956 -0.44865 -0.43481 -0.42837 -0.40870 -0.40028 -0.39498 -0.39143 -0.38073 -0.36385 -0.35886 -0.34624 -0.34292 -0.33771 -0.31559 -0.30730 -0.30445 -0.28358 -0.26605 -0.25077 -0.23519 -0.22455 -0.20744 -0.17652 -0.08811 -0.08256 -0.03558 0.01319 0.02026 0.04866 0.07517 0.07918 0.09556 0.10307 0.10838 0.11580 0.12785 0.12924 0.13435 0.15825 0.16465 0.17759 0.18574 0.19427 0.20350 0.21555 0.21731 0.22641 0.23595 0.23776 0.24468 0.25459 0.26139 0.26841 0.28825 0.29343 0.30294 0.30628 0.31976 0.33755 0.34234 0.34521 0.35258 0.35780 0.36070 0.36742 0.37347 0.38250 0.39233 0.39741 0.41089 0.41595 0.42455 0.43147 0.44300 0.45927 0.46869 0.48100 0.49349 0.50360 0.51964 0.52647 0.53575 0.56026 0.57101 0.57788 0.58656 0.59457 0.62542 0.62936 0.65505 0.66903 0.70499 0.72586 0.73674 0.74096 0.76472 0.80405 0.83345 0.83868 0.86356 0.87561 0.90029 0.92854 0.93993 0.94177 0.95840 0.98271 0.99721 1.02619 1.03226 1.06656 1.07525 1.08201 1.11218 1.12989 1.15100 1.16636 1.22300 1.23739 1.26862 1.31328 1.36367 1.40481 1.45072 1.47629 1.59938 1.74510 22.24586 22.46313 22.52156 22.54270 22.56732 22.57335 22.62477 22.67647 22.69078 22.75466 22.76875 22.77359 31.50749 41.44141 41.55456 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 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|V -18.79913 -18.78092 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13232 0.85942 0.94135 0.91005 1.09552 1.17438 1.15784 0.25536 0.36966 0.39914 1.13251 0.85927 0.96292 0.93458 1.06264 0.99505 1.32123 0.29715 0.33368 0.54118 1.16024 0.82973 0.92402 0.85342 1.03510 0.79088 0.91745 0.21854 0.08603 0.31480 1.17438 0.81382 0.75647 0.44749 0.91548 0.90551 0.77458 -0.07185 -0.32640 0.16532 1.17436 0.81384 0.75548 0.45219 0.91925 0.90024 0.78444 -0.06584 -0.35233 0.15982 1.17433 0.81391 0.74731 0.58349 0.90673 0.93319 0.78833 0.15898 0.18010 0.26726 1.17441 0.81393 0.75492 0.54831 0.93310 0.90959 0.75811 0.15485 0.12121 0.23440 1.17450 0.81383 0.77103 0.36856 0.87915 0.82575 0.80314 -0.04462 -0.03482 0.18596 1.17439 0.81400 0.75365 0.55941 0.91805 0.92448 0.76865 0.06203 0.19205 0.24589 1.17439 0.81399 0.75389 0.56445 0.91640 0.92719 0.76663 0.05533 0.20302 0.24887 1.17437 0.81390 0.76848 0.40344 0.86804 0.90626 0.80989 -0.00707 -0.01065 0.21271 1.17435 0.81400 0.74860 0.56558 0.93354 0.91554 0.76954 -0.00680 0.12525 0.22712 1.17441 0.81413 0.75456 0.54106 0.93408 0.91083 0.75979 0.09178 0.04110 0.22934 1.17440 0.81414 0.75342 0.53852 0.93898 0.90369 0.76596 0.13257 0.01073 0.22290 1.17438 0.81433 0.74978 0.68713 0.81196 0.97576 0.83809 0.12777 0.19892 0.13842 0.51026 0.25320 0.51646 0.27689 0.51647 0.24429 0.51674 0.24345 0.50918 0.23021 0.51585 0.25068 0.51575 0.25028 0.50701 0.23010 0.51268 0.27660 0.51415 0.25580 0.48480 0.14278 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O N C C C C C C C C C C C C H H H H H H H H H H H -0.295045 -0.440207 -0.130197 0.445208 0.458554 -0.553632 -0.402823 0.257531 -0.412586 -0.424174 0.060629 -0.266717 -0.251075 -0.255313 -0.516531 0.236540 0.206647 0.239245 0.239815 0.260607 0.233473 0.233965 0.262884 0.210723 0.230055 0.372424 0.00000 -2.61537563e-01 5.42505084e-02 -5.32033725e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6648 0.1379 -1.3523 1.5132 -67.6962 -79.4417 -91.5611 0.3608 -4.5939 -0.1283 11.8701 0.1246 -11.9947 0.3608 -4.5939 -0.1283 36.9023 3.8309 24.8528 -0.0721 13.6188 2.4014 9.7076 -0.0012 1.2879 16.7578 -2758.6086 -1082.6701 -183.2626 123.7305 52.6878 8.2611 41.1552 109.9414 66.4572 -633.3616 -645.6590 -223.9802 23.1541 20.4000 5.3119 0 -668.1236923 6.559E-9 1.49E-5 8.8251525,0.0926292,-8.9177817,0.2682676,-3.4154539,-0.0953546 C01 [X(C12H11N1O2)] -0.2615376 0.0542505 -0.5320337 @ 0.000006309 -0.000001909 -0.000002577 -0.000020211 0.000012586 -0.000006163 0.000026341 -0.000007752 0.000004512 -0.000020745 -0.000024151 -0.000029532 0.000018727 0.000017746 -0.000026131 0.000008564 -0.000002314 0.000053318 -0.000009889 -0.000015920 0.000049566 -0.000004625 0.000024488 -0.000043135 0.000017500 0.000009237 -0.000003996 -0.000005166 -0.000006471 0.000001458 -0.000012445 0.000003709 0.000022660 -0.000007320 -0.000008947 -0.000037152 -0.000010509 0.000010838 -0.000002056 -0.000001269 -0.000011354 0.000002233 -0.000010410 0.000002494 -0.000000462 -0.000002456 0.000006742 0.000008937 -0.000001283 0.000005991 0.000006991 -0.000006078 0.000000872 0.000000551 -0.000003505 -0.000002728 0.000001343 -0.000004548 -0.000009772 -0.000008428 0.000008259 -0.000004444 -0.000000150 0.000006684 0.000003617 -0.000002468 -0.000001141 -0.000001939 -0.000000873 0.000004767 0.000002814 0.000008035 0.000002393 0.000003512 -0.000000283 0.000022058 -0.000006947 0.000003803 190.13389999999993 AuxInfo=1/0/N:15,14,13,10,9,7,12,6,5,4,11,8,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:26OON2C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s1s6;s4;s5;s3s8;s7s11;s9;s10s13;s1;s6;s7;s9;s10;s12;s13;s14;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000264201 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C12H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13389999999993 0 1 AuxInfo=1/0/N:15,14,13,10,9,7,12,6,5,4,11,8,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:26OON2C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s1s6;s4;s5;s3s8;s7s11;s9;s10s13;s1;s6;s7;s9;s10;s12;s13;s14;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21742.inp" -scrdir="/scratch/" chk=000264201-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000264201 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000029 0.033645 0.007228 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.255961e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 908.3928133650 172 404 172 53 53 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13389999999993 AuxInfo=1/0/N:15,14,13,10,9,7,12,6,5,4,11,8,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:26OON2C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s1s6;s4;s5;s3s8;s7s11;s9;s10s13;s1;s6;s7;s9;s10;s12;s13;s14;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.207561 0.000000 2.741153 1.469468 0.000000 3.756064 5.509530 4.598759 0.000000 4.625868 5.184745 4.639653 1.441187 0.000000 2.322625 4.878552 3.696231 1.454189 2.580115 0.000000 4.586305 3.994045 3.769690 2.567997 1.457514 3.127120 0.000000 1.409238 3.683677 2.382288 2.610637 3.267663 1.382948 3.185664 0.000000 4.695403 6.922311 5.953563 1.430768 2.461356 2.446191 3.836347 3.800072 0.000000 6.011606 6.408507 6.007219 2.468490 1.427626 3.845699 2.453917 4.679050 2.798589 0.000000 2.495757 2.316623 1.345960 3.299833 3.317680 2.571271 2.584324 1.480458 4.689594 4.707380 0.000000 3.848675 2.651230 2.461408 3.208057 2.589693 3.133042 1.374732 2.584346 4.624051 3.791248 1.462614 0.000000 6.058926 7.861908 7.055622 2.482625 2.857210 3.762843 4.310970 5.059889 1.404397 2.434822 5.745614 5.379151 0.000000 6.625195 7.641376 7.082066 2.869723 2.479374 4.318519 3.768993 5.423619 2.440406 1.404562 5.756481 5.041761 1.418364 0.000000 1.479408 4.230873 2.889956 4.935027 5.660763 3.550144 5.397029 2.498755 5.918456 7.061441 3.097147 4.459785 7.260683 7.764101 0.000000 2.348019 5.732210 4.422909 2.154260 3.503144 1.098560 4.207707 2.060015 2.551444 4.617175 3.473674 4.206529 3.954730 4.813663 3.572970 0.000000 5.651921 4.438297 4.533915 3.489458 2.145450 4.207943 1.100151 4.262463 4.603814 2.545259 3.496231 2.086517 4.799101 3.949595 6.381290 5.275541 0.000000 4.561242 7.408813 6.283264 2.175895 3.450474 2.609319 4.732748 3.974711 1.096366 3.894946 5.119317 5.329673 2.165791 3.432774 5.786887 2.231939 5.588749 0.000000 6.774918 6.527987 6.369512 3.455668 2.173755 4.742695 2.620536 5.390496 3.895327 1.096751 5.144383 3.983838 3.429332 2.166481 7.739351 5.601363 2.228321 4.991678 0.000000 4.625209 2.170788 2.612851 4.282026 3.506807 4.206676 2.101302 3.503917 5.684320 4.530314 2.138573 1.095624 6.352852 5.867243 5.014278 5.263940 2.312728 6.419414 4.488099 0.000000 6.842741 8.915280 8.054882 3.469078 3.952398 4.616729 5.405996 5.966032 2.170659 3.430949 6.762476 6.462856 1.095221 2.186039 8.054603 4.603835 5.869107 2.492497 4.339004 7.445467 0.000000 7.719883 8.565755 8.094862 3.964604 3.467661 5.413026 4.627758 6.509169 3.435622 2.173847 6.777696 5.957583 2.187385 1.094895 8.849961 5.881970 4.604526 4.340813 2.498162 6.697047 2.525840 0.000000 2.133856 3.433777 2.265624 5.437687 5.939065 4.137809 5.410954 2.862592 6.573503 7.360237 2.921944 4.271987 7.868036 8.216562 1.100823 4.378915 6.306857 6.572120 7.917403 4.604847 8.737958 9.290247 0.000000 2.132200 4.622952 3.401665 4.890034 5.573459 3.622371 5.345384 2.770333 5.834741 6.916377 3.368840 4.524461 7.122205 7.599748 1.107042 3.653368 6.284357 5.736024 7.579783 5.086750 7.906265 8.660369 1.813593 0.000000 2.050679 5.143863 3.809880 5.677484 6.553413 4.238289 6.405031 3.351127 6.503149 7.936711 4.102713 5.503143 7.887040 8.528982 1.100722 4.004786 7.418005 6.201219 8.678821 6.073497 8.590758 9.619896 1.815562 1.806940 0.000000 4.555308 0.990660 1.930557 6.356587 6.129512 5.593124 4.975901 4.308870 7.749142 7.376827 3.093169 3.625901 8.748594 8.587322 4.371880 6.350302 5.423930 8.157707 7.512347 3.146775 9.784933 9.525864 3.414857 4.869887 5.154496 0.000000 C12H11NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13389999999993 AuxInfo=1/0/N:15,14,13,10,9,7,12,6,5,4,11,8,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:26OON2C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s1s6;s4;s5;s3s8;s7s11;s9;s10s13;s1;s6;s7;s9;s10;s12;s13;s14;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1732696 0.3801124 0.2928748 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= 6328 NPrTT= 32733 LenC2= 5810 LenP2D= 19865. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.90D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 167 167 167 168 168 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -667.929096685358 -667.920854489374 0.008242195985 -667.991973812374 -0.071119323000 -667.898521679540 0.093452132834 -668.113221169759 -0.214699490219 -668.118834545287 -0.005613375528 -668.123092156431 -0.004257611145 -668.123600238351 -0.000508081919 -668.123613110245 -0.000012871894 -668.123615338756 -0.000002228511 -668.123702879009 -0.000087540253 -668.123702575864 0.000000303145 -668.123702906175 -0.000000330311 -668.123703232750 -0.000000326575 -668.123703281222 -0.000000048472 -668.123703282771 -0.000000001549 -668.123703282863 -0.000000000092 -668.123703282892 -0.000000000029 -668.123703282878 0.000000000013 -668.123703283 19 6.648695335908e+02 -3.374963822616e+03 1.133577772377e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383355. IVT= 109702 IEndB= 109702 NGot= 402653184 MDV= 291858602 LenX= 291858602 LenY= 291828577 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113281453. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.79D-15 1.23D-09 XBig12= 1.62D+03 2.91D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.79D-15 1.23D-09 XBig12= 6.34D+02 5.26D+00. 78 vectors produced by pass 2 Test12= 7.79D-15 1.23D-09 XBig12= 3.79D+00 1.98D-01. 78 vectors produced by pass 3 Test12= 7.79D-15 1.23D-09 XBig12= 1.98D-03 4.47D-03. 59 vectors produced by pass 4 Test12= 7.79D-15 1.23D-09 XBig12= 2.40D-07 7.15D-05. 9 vectors produced by pass 5 Test12= 7.79D-15 1.23D-09 XBig12= 2.48D-11 7.35D-07. 2 vectors produced by pass 6 Test12= 7.79D-15 1.23D-09 XBig12= 4.32D-15 5.81D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 382 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 293.347 -11.688 154.543 -3.162 -5.114 64.307 779.855 -62.600 322.972 -27.121 -18.669 101.266 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1174.100S 2018-02-27T06:37:29.000+01:00 -18.79913 -18.78092 -14.04037 -9.97590 -9.95033 -9.93400 -9.93210 -9.92799 -9.92130 -9.91553 -9.91474 -9.91448 -9.91403 -9.91273 -9.91101 -0.97679 -0.95479 -0.80247 -0.79053 -0.73035 -0.72175 -0.68002 -0.67330 -0.62156 -0.58328 -0.57934 -0.55267 -0.52098 -0.49178 -0.45956 -0.44865 -0.43481 -0.42837 -0.40870 -0.40029 -0.39498 -0.39143 -0.38073 -0.36385 -0.35886 -0.34624 -0.34291 -0.33771 -0.31559 -0.30730 -0.30445 -0.28358 -0.26605 -0.25076 -0.23519 -0.22455 -0.20744 -0.17652 -0.08811 -0.08256 -0.03558 0.01319 0.02026 0.04865 0.07517 0.07918 0.09555 0.10307 0.10838 0.11579 0.12784 0.12924 0.13435 0.15825 0.16465 0.17759 0.18573 0.19427 0.20352 0.21556 0.21730 0.22638 0.23594 0.23775 0.24464 0.25457 0.26142 0.26843 0.28826 0.29342 0.30295 0.30627 0.31976 0.33750 0.34233 0.34520 0.35256 0.35777 0.36067 0.36744 0.37348 0.38253 0.39232 0.39740 0.41089 0.41597 0.42454 0.43148 0.44301 0.45928 0.46871 0.48101 0.49352 0.50359 0.51965 0.52645 0.53574 0.56025 0.57099 0.57785 0.58657 0.59457 0.62540 0.62936 0.65505 0.66904 0.70498 0.72587 0.73674 0.74099 0.76465 0.80404 0.83345 0.83866 0.86355 0.87558 0.90029 0.92854 0.93993 0.94178 0.95841 0.98273 0.99715 1.02620 1.03226 1.06653 1.07524 1.08199 1.11220 1.12989 1.15100 1.16635 1.22298 1.23738 1.26860 1.31329 1.36366 1.40483 1.45075 1.47627 1.59937 1.74507 22.24586 22.46313 22.52156 22.54269 22.56732 22.57336 22.62477 22.67647 22.69078 22.75466 22.76874 22.77359 31.50750 41.44141 41.55456 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O N C C C C C C C C C C C C H H H H H H H H H H H -0.294984 -0.440227 -0.130229 0.445032 0.458699 -0.553485 -0.402763 0.257409 -0.412644 -0.424155 0.060819 -0.266847 -0.251010 -0.255357 -0.516609 0.236486 0.206612 0.239242 0.239808 0.260621 0.233441 0.233984 0.262902 0.210754 0.230068 0.372429 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N C C C C C C C C C C C C -0.294984 -0.067798 -0.130229 0.445032 0.458699 -0.316998 -0.196151 0.257409 -0.173401 -0.184347 0.060819 -0.006225 -0.017568 -0.021373 0.187115 0.00000 -2.28174272e-01 -1.12848517e-01 5.38206403e-01 2.93347061e+02 -1.16882392e+01 1.54542942e+02 -3.16168565e+00 -5.11375070e+00 6.43065344e+01 -3.4023 -0.5573 -0.0005 0.0004 0.0004 9.0767 34.1491 68.8181 93.7995 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.1141 68.8022 93.7976 142.8944 169.9010 190.1234 213.6617 245.0660 288.1842 307.3822 331.1259 344.5823 354.2373 417.2740 446.4479 463.8236 518.4082 533.7934 584.5738 598.4159 630.1318 693.2074 701.8649 743.3489 761.4609 773.4669 790.3751 841.3951 870.5451 881.9166 906.1696 925.0421 945.5629 961.1242 989.1168 1015.6760 1047.1849 1093.3990 1101.2612 1120.0562 1151.7406 1175.5287 1185.1735 1234.4838 1236.9537 1256.2558 1303.0416 1313.6132 1401.3345 1403.0217 1414.2049 1432.8250 1438.7222 1453.5211 1480.8259 1484.9904 1502.7967 1561.3395 1603.5909 1615.1726 1642.9361 2977.1642 3087.5395 3088.1571 3114.4846 3121.4141 3127.7098 3127.8278 3145.0757 3147.1698 3165.8381 3576.7266 4.3875 2.7154 1.8424 2.4697 2.9199 4.0873 5.5279 6.1513 5.1383 5.5128 4.3074 3.9331 2.8936 1.7653 6.8248 1.9569 6.3866 3.8352 3.4765 5.9172 6.4381 5.8309 2.9783 5.5076 1.2960 3.5495 4.5031 1.5194 6.0053 1.5066 9.3632 1.6289 5.7050 1.4225 1.3611 1.3087 2.4290 4.2165 1.2417 1.9670 1.4844 1.3181 1.5043 2.1074 1.3655 1.7129 1.9535 1.5315 2.3819 2.2278 1.3248 1.5548 2.8288 1.0717 1.1872 1.9992 3.6635 7.0250 5.7588 7.1656 7.2214 1.0337 1.0870 1.0977 1.0870 1.0868 1.0939 1.0992 1.0934 1.0897 1.1006 1.0674 0.0030 0.0076 0.0096 0.0297 0.0497 0.0870 0.1487 0.2177 0.2514 0.3069 0.2783 0.2752 0.2139 0.1811 0.8015 0.2480 1.0113 0.6438 0.7000 1.2485 1.5062 1.6509 0.8644 1.7931 0.4427 1.2511 1.6574 0.6337 2.6814 0.6904 4.5299 0.8212 3.0053 0.7742 0.7846 0.7954 1.5694 2.9700 0.8872 1.4539 1.1602 1.0731 1.2449 1.8922 1.2310 1.5927 1.9543 1.5571 2.7559 2.5838 1.5610 1.8807 3.4499 1.3340 1.5339 2.5975 4.8747 10.0900 8.7251 11.0139 11.4846 5.3980 6.1055 6.1678 6.2122 6.2388 6.3048 6.3362 6.3725 6.3591 6.4993 8.0457 1.3794 4.7071 1.0082 5.0558 1.6944 1.9578 1.8911 0.7125 0.3669 2.6067 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