Gaussian 09 GINC-KIMIK2079 CBGUSER 000280911 EM64L-G09RevD.01 24-Mar-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 216.1165999999999 0 1 AuxInfo=1/0/N:14,12,13,11,16,15,9,10,7,8,4,3,6,5,2,1/E:(7,8)(9,10)/CRV:1.3,3.3,5.3,6.3,11.2,12.2,13.2,14.2/rA:30OON2N2N2N2NNNNCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s4;;;;;s1;s2s11;s3s11;s4s13;s5s7s8;s6s9s10;s11;s12;s12;s14;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16854.inp" -scrdir="/scratch/" chk=000280911.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 000280911 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 16 16 14 14 14 14 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R28 R29 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 11 21 12 22 5 13 6 14 15 16 15 23 24 15 25 26 16 27 28 16 29 30 12 13 17 18 19 14 20 1.4229 0.9837 1.4276 0.988 1.3757 1.304 1.3788 1.3043 1.3384 1.3357 1.4221 1.0202 1.0147 1.4138 1.0122 1.0191 1.424 1.0146 1.0204 1.4163 1.0126 1.0176 1.5454 1.526 1.1224 1.1042 1.1081 1.4918 1.1014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 5 6 3 4 15 15 23 15 15 25 16 16 27 16 16 29 1 1 1 12 12 13 2 2 2 11 11 18 3 3 11 4 4 13 5 5 7 6 6 9 1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 21 22 13 14 15 16 23 24 24 25 26 26 27 28 28 29 30 30 12 13 17 13 17 17 11 18 19 18 19 19 11 14 14 13 20 20 7 8 8 9 10 10 111.6878 110.1431 117.6885 115.4385 116.6601 116.8843 114.5144 115.8349 111.2541 117.734 115.3863 112.4162 115.6196 114.1664 111.2513 117.5352 115.3868 112.197 110.3806 112.0408 102.0982 110.9563 110.4428 110.6113 110.6431 109.386 103.3786 112.6148 110.4815 109.941 126.7227 114.3671 118.9102 117.582 126.9453 115.4657 116.6762 127.9477 115.3172 116.5394 128.5465 114.8951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 21 22 22 22 13 5 5 14 6 6 3 3 4 4 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 1 1 1 13 13 13 17 17 17 1 1 12 12 17 17 3 3 11 11 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 11 11 11 12 12 12 5 13 13 6 14 14 15 15 16 16 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 12 13 17 11 18 19 15 11 14 16 13 20 7 8 9 10 5 8 5 8 5 7 5 7 6 10 6 10 6 9 6 9 2 18 19 2 18 19 2 18 19 3 14 3 14 3 14 4 20 4 20 62.1675 -62.029 179.5994 54.8767 -69.7467 173.1673 168.2158 -2.9302 177.0983 -177.5233 -179.8782 1.1365 167.2006 -15.7426 170.2124 -11.4643 7.2618 -170.171 138.826 -38.6068 154.7839 -28.1254 18.2006 -164.7086 137.9639 -40.5905 6.9859 -171.5684 153.1525 -28.5012 17.1806 -164.4731 141.2357 -96.0001 27.3658 -93.9465 28.8177 152.1836 29.082 151.8461 -84.7879 -149.5599 30.4103 86.5652 -93.4646 -36.3661 143.6042 -128.4628 50.639 51.5634 -129.3348 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 180 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 30 30 30 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= 7750 NPrTT= 39718 LenC2= 6721 LenP2D= 21778. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.61D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00259 0.00421 0.00720 0.00804 0.01253 0.01425 0.01449 0.01469 0.01583 0.01648 0.01704 0.01808 0.01975 0.02093 0.02359 0.02382 0.02814 0.03132 0.03853 0.04048 0.04801 0.04888 0.05205 0.05904 0.06331 0.07146 0.08730 0.11490 0.12453 0.14979 0.15121 0.15732 0.15996 0.16008 0.16012 0.16026 0.16041 0.16165 0.17568 0.19769 0.20509 0.21536 0.22483 0.23519 0.24531 0.25072 0.25332 0.25837 0.27258 0.27574 0.29716 0.30624 0.31309 0.32144 0.32818 0.33228 0.33553 0.34307 0.37088 0.40183 0.41150 0.42845 0.42863 0.43237 0.44080 0.44355 0.44364 0.44533 0.45172 0.45370 0.45521 0.45595 0.46978 0.48156 0.49353 0.50845 0.52109 0.59413 0.64034 0.66263 0.71287 0.77514 1.13896 RFO step: Lambda=-7.44183004D-08. 1 2 0.00045467 0.00000026 0.00000246 0.00000245 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 R28 R29 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 2.76754 1.92462 2.75877 1.92516 2.66166 2.52728 2.65172 2.50811 2.55675 2.54854 2.60165 1.92375 1.91868 2.58951 1.91743 1.93697 2.61440 1.92079 1.92331 2.60631 1.92075 1.92811 2.95371 2.91632 2.09643 2.10272 2.08772 2.75277 2.07946 1.86285 1.86186 2.02282 2.01770 1.94241 1.94805 2.04874 2.13691 2.08553 2.16761 1.98424 2.12920 2.12383 2.02754 2.08200 2.12959 2.03930 2.08052 1.90829 1.97002 1.87212 1.97781 1.86005 1.86878 1.96818 1.93978 1.88330 1.91855 1.85513 1.89529 2.16610 1.97963 2.13742 2.11879 2.11178 2.05235 2.04777 2.13713 2.09829 2.03902 2.18596 2.05813 1.86070 -0.35784 -2.41205 0.45490 -1.70854 2.49843 3.08104 -0.07669 3.05681 -3.02750 3.12936 0.01310 -3.13327 0.00856 -3.00738 0.14792 0.00174 -3.14009 -2.97290 0.16845 -3.06516 0.07668 0.00729 -3.13406 -2.75601 0.37291 0.04912 -3.10515 -2.85351 0.30193 0.00936 -3.11838 2.71192 -1.39616 0.65179 -1.35713 0.81797 2.86593 0.69376 2.86886 -1.36637 -2.81209 0.33831 1.28987 -1.84292 -0.75592 2.39448 -3.10730 0.00979 0.02634 -3.13975 0.00004 0.00003 -0.00002 0.00002 0.00009 0.00002 0.00001 -0.00003 -0.00010 -0.00004 0.00000 -0.00001 -0.00001 0.00003 0.00000 -0.00004 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00005 -0.00002 -0.00001 -0.00002 -0.00004 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00006 -0.00005 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00008 -0.00003 -0.00005 0.00012 -0.00002 0.00004 -0.00004 -0.00008 0.00001 0.00005 0.00000 0.00001 0.00007 0.00001 -0.00003 0.00002 0.00002 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00004 0.00000 0.00000 0.00006 -0.00006 -0.00005 0.00001 -0.00003 0.00008 -0.00006 0.00002 -0.00015 0.00015 -0.00005 -0.00007 0.00008 0.00000 -0.00007 0.00002 0.00003 0.00004 -0.00001 -0.00002 -0.00004 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00002 0.00004 -0.00003 0.00001 -0.00003 0.00001 0.00000 0.00006 -0.00006 0.00007 0.00009 -0.00016 0.00003 0.00004 -0.00007 -0.00003 -0.00001 -0.00003 0.00008 0.00008 0.00012 -0.00019 0.00001 -0.00001 0.00008 -0.00003 0.00003 -0.00013 -0.00007 0.00005 0.00005 0.00027 0.00021 -0.00019 -0.00025 0.00006 0.00012 -0.00001 0.00005 0.00005 0.00005 0.00009 0.00009 0.00010 0.00011 0.00005 0.00005 -0.00005 -0.00006 -0.00006 -0.00005 -0.00006 -0.00006 -0.00004 -0.00005 -0.00005 0.00010 0.00012 0.00008 0.00010 0.00009 0.00011 -0.00012 -0.00017 -0.00014 -0.00019 0.00006 0.00006 -0.00004 0.00006 0.00013 0.00001 0.00003 -0.00003 -0.00013 -0.00003 -0.00003 -0.00003 -0.00004 0.00002 -0.00001 -0.00008 -0.00004 -0.00004 -0.00003 0.00000 -0.00001 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00018 -0.00003 -0.00014 0.00002 -0.00014 0.00004 0.00006 0.00009 0.00005 0.00005 0.00009 -0.00009 0.00006 -0.00001 0.00000 -0.00003 0.00002 -0.00007 -0.00022 0.00005 0.00010 0.00010 0.00005 -0.00007 0.00011 0.00003 0.00006 -0.00009 -0.00011 -0.00002 0.00011 -0.00009 -0.00002 -0.00004 0.00004 -0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00004 -0.00001 0.00068 0.00068 0.00068 -0.00060 -0.00059 -0.00062 -0.00018 0.00017 0.00026 -0.00031 -0.00014 -0.00017 -0.00040 -0.00009 -0.00017 0.00021 0.00002 -0.00029 -0.00130 -0.00161 -0.00077 -0.00045 0.00001 0.00033 0.00013 -0.00022 0.00030 -0.00005 0.00027 0.00065 -0.00007 0.00031 0.00041 0.00047 0.00034 0.00038 0.00044 0.00031 0.00038 0.00044 0.00031 -0.00034 -0.00044 -0.00016 -0.00026 -0.00023 -0.00033 -0.00002 0.00001 0.00007 0.00010 0.00008 -0.00002 -0.00007 0.00001 0.00025 -0.00001 0.00008 -0.00007 -0.00021 -0.00002 0.00002 -0.00003 -0.00003 0.00009 0.00000 -0.00011 -0.00002 -0.00002 -0.00003 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00005 0.00000 0.00018 0.00003 -0.00020 -0.00003 -0.00013 0.00001 0.00014 0.00004 0.00008 -0.00008 0.00025 -0.00013 -0.00001 0.00007 0.00000 -0.00010 0.00004 -0.00003 -0.00018 0.00005 0.00008 0.00006 0.00004 -0.00004 0.00009 0.00003 0.00007 -0.00007 -0.00007 -0.00005 0.00012 -0.00011 -0.00001 -0.00004 0.00011 -0.00007 0.00008 0.00008 -0.00016 0.00000 0.00008 -0.00008 0.00065 0.00068 0.00065 -0.00051 -0.00051 -0.00050 -0.00037 0.00017 0.00024 -0.00023 -0.00017 -0.00014 -0.00053 -0.00015 -0.00012 0.00027 0.00028 -0.00008 -0.00149 -0.00186 -0.00071 -0.00033 0.00000 0.00038 0.00018 -0.00017 0.00040 0.00004 0.00037 0.00076 -0.00003 0.00036 0.00037 0.00041 0.00028 0.00033 0.00037 0.00024 0.00034 0.00039 0.00026 -0.00024 -0.00032 -0.00008 -0.00016 -0.00014 -0.00022 -0.00013 -0.00016 -0.00007 -0.00009 2.76763 1.92461 2.75869 1.92517 2.66191 2.52727 2.65180 2.50804 2.55654 2.54852 2.60167 1.92372 1.91864 2.58960 1.91743 1.93686 2.61438 1.92076 1.92328 2.60633 1.92075 1.92809 2.95372 2.91631 2.09644 2.10272 2.08774 2.75281 2.07946 1.86303 1.86189 2.02262 2.01768 1.94228 1.94805 2.04888 2.13694 2.08561 2.16753 1.98449 2.12908 2.12383 2.02760 2.08200 2.12950 2.03934 2.08048 1.90811 1.97007 1.87219 1.97787 1.86009 1.86874 1.96827 1.93980 1.88336 1.91848 1.85507 1.89524 2.16623 1.97952 2.13741 2.11875 2.11189 2.05228 2.04785 2.13721 2.09813 2.03902 2.18603 2.05805 1.86135 -0.35717 -2.41140 0.45439 -1.70905 2.49792 3.08067 -0.07651 3.05705 -3.02772 3.12920 0.01296 -3.13380 0.00841 -3.00750 0.14819 0.00202 -3.14017 -2.97440 0.16660 -3.06587 0.07636 0.00729 -3.13368 -2.75582 0.37274 0.04951 -3.10511 -2.85314 0.30269 0.00934 -3.11802 2.71228 -1.39575 0.65207 -1.35680 0.81835 2.86617 0.69410 2.86925 -1.36611 -2.81233 0.33800 1.28978 -1.84308 -0.75607 2.39426 -3.10744 0.00963 0.02628 -3.13984 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000020 0.002664 0.000455 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.173805e-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 R28 R29 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 11 21 12 22 5 13 6 14 15 16 15 23 24 15 25 26 16 27 28 16 29 30 12 13 17 18 19 14 20 1.4645 1.0185 1.4599 1.0188 1.4085 1.3374 1.4032 1.3272 1.353 1.3486 1.3767 1.018 1.0153 1.3703 1.0147 1.025 1.3835 1.0164 1.0178 1.3792 1.0164 1.0203 1.563 1.5433 1.1094 1.1127 1.1048 1.4567 1.1004 -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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 12 5 6 3 4 15 15 23 15 15 25 16 16 27 16 16 29 1 1 1 12 12 13 2 2 2 11 11 18 3 3 11 4 4 13 5 5 7 6 6 9 1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 21 22 13 14 15 16 23 24 24 25 26 26 27 28 28 29 30 30 12 13 17 13 17 17 11 18 19 18 19 19 11 14 14 13 20 20 7 8 8 9 10 10 106.7335 106.6767 115.8989 115.6058 111.2921 111.6148 117.384 122.4357 119.4921 124.1949 113.6884 121.9943 121.6866 116.1693 119.2897 122.0167 116.8433 119.205 109.3371 112.8739 107.2644 113.3203 106.5731 107.0731 112.7686 111.1411 107.905 109.925 106.2913 108.5922 124.1086 113.4243 122.4654 121.3974 120.9963 117.5911 117.3284 122.4485 120.2231 116.827 125.2462 117.9223 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 21 22 22 22 13 5 5 14 6 6 3 3 4 4 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 1 1 1 13 13 13 17 17 17 1 1 12 12 17 17 3 3 11 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 11 11 11 12 12 12 5 13 13 6 14 14 15 15 16 16 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 12 13 17 11 18 19 15 11 14 16 13 20 7 8 9 10 5 8 5 8 5 7 5 7 6 10 6 10 6 9 6 9 2 18 19 2 18 19 2 18 19 3 14 3 14 3 14 4 20 4 106.6103 -20.503 -138.2001 26.064 -97.8924 143.1494 176.5308 -4.3939 175.1421 -173.4627 179.2993 0.7508 -179.5232 0.4905 -172.3104 8.4752 0.0995 -179.914 -170.3348 9.6517 -175.6206 4.3936 0.4177 -179.5682 -157.9075 21.3664 2.8141 -177.912 -163.4941 17.2993 0.5364 -178.6702 155.3815 -79.9941 37.345 -77.758 46.8664 164.2055 39.7493 164.3736 -78.2873 -161.1207 19.3839 73.9039 -105.5915 -43.3112 137.1934 -178.0352 0.5609 1.5094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 216.1165999999999 AuxInfo=1/0/N:14,12,13,11,16,15,9,10,7,8,4,3,6,5,2,1/E:(7,8)(9,10)/CRV:1.3,3.3,5.3,6.3,11.2,12.2,13.2,14.2/rA:30OON2N2N2N2NNNNCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s4;;;;;s1;s2s11;s3s11;s4s13;s5s7s8;s6s9s10;s11;s12;s12;s14;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.579940 0.000000 3.643174 3.626115 0.000000 3.088503 4.624480 3.375197 0.000000 4.158448 3.182160 1.375724 4.550396 0.000000 4.145040 5.981815 4.512254 1.378849 5.784101 0.000000 6.332001 4.538157 3.592035 6.843007 2.350022 8.048820 0.000000 6.223320 5.606815 2.845496 6.079145 2.473277 7.022326 2.395938 0.000000 6.206968 7.928464 6.777416 3.599918 8.038452 2.347632 10.243946 9.174904 0.000000 4.952401 6.146085 6.070871 2.853918 7.094417 2.479447 9.285925 8.768971 2.394082 0.000000 1.422946 2.445781 2.531505 3.037928 2.856347 4.347328 5.025352 5.109440 6.547876 5.219443 0.000000 2.438164 1.427599 3.341375 3.391197 3.444668 4.718561 5.346999 5.861846 6.652972 4.886385 1.545392 0.000000 2.446032 3.287665 1.303963 2.393412 2.293481 3.644943 4.642909 4.112019 5.958941 5.077596 1.525976 2.530555 0.000000 2.865094 4.492984 2.351752 1.304331 3.630951 2.268821 5.932776 4.963417 4.608784 4.155050 2.599018 3.443107 1.491751 0.000000 5.429639 4.304053 2.310028 5.658953 1.338389 6.795385 1.422091 1.413751 9.012331 8.246268 4.175498 4.746964 3.483577 4.656070 0.000000 4.907604 6.519241 5.616964 2.313190 6.813059 1.335675 9.051144 8.184113 1.423973 1.416317 5.185508 5.231656 4.706341 3.475309 7.870756 0.000000 1.988474 2.528264 2.778842 4.100894 2.642635 5.384955 4.521988 4.868359 7.625228 6.333410 1.122399 2.204467 2.189578 3.463951 3.846018 6.281770 0.000000 3.030084 2.074572 3.389162 2.850725 3.743448 4.116243 5.686593 5.992661 5.899903 4.102215 2.218090 1.104223 2.617922 3.186381 4.991622 4.497533 3.100751 0.000000 2.509150 1.999485 4.380702 3.939062 4.460554 5.149548 6.275257 6.901855 6.897404 4.931559 2.194187 1.108083 3.445254 4.183326 5.760033 5.483485 2.718739 1.811563 0.000000 3.574123 5.436379 2.677340 2.154386 4.014247 2.584591 6.194135 4.823685 4.797415 4.857892 3.429814 4.467864 2.202583 1.101422 4.820344 3.913431 4.105059 4.271004 5.210881 0.000000 0.983748 4.008714 3.977923 2.466294 4.709211 3.376945 6.976750 6.713910 5.303928 4.036783 2.006774 2.664918 2.681219 2.617160 5.994988 4.013726 2.851982 2.927744 2.666456 3.392178 0.000000 3.941525 0.988023 3.006165 4.658823 2.371767 6.023370 3.622457 4.711573 8.058072 6.476880 2.599357 1.996419 3.018528 4.331252 3.394760 6.685669 2.591129 2.414948 2.847063 5.175316 4.405099 0.000000 6.052078 3.896211 3.825529 6.871861 2.464473 8.157456 1.020179 3.291605 10.353920 9.178056 4.739304 4.887255 4.663665 6.065193 2.065681 9.086626 4.153544 5.341554 5.716847 6.475063 6.741861 3.061764 0.000000 7.033105 5.435599 4.347852 7.678790 3.159966 8.853116 1.014674 2.595817 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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|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|V|V|V|V|V|V|V|V -18.73990 -18.72531 -14.02796 -14.02614 -14.02477 -14.02229 -14.02204 -14.01476 -14.00279 -13.99817 -10.01732 -10.01460 -9.93758 -9.92994 -9.92729 -9.91932 -0.93527 -0.92788 -0.92543 -0.90654 -0.87532 -0.86986 -0.81539 -0.81332 -0.76697 -0.73563 -0.65340 -0.61510 -0.57252 -0.56196 -0.54390 -0.51859 -0.50023 -0.49623 -0.48367 -0.47807 -0.44598 -0.43861 -0.43135 -0.42649 -0.42612 -0.41325 -0.38636 -0.37389 -0.36849 -0.34760 -0.34235 -0.32890 -0.30981 -0.29534 -0.28895 -0.26258 -0.25531 -0.24015 -0.23825 -0.22109 -0.20404 -0.18475 -0.18014 -0.17524 -0.16893 -0.07455 -0.02932 0.01125 0.01557 0.04147 0.04335 0.05862 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5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 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 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13227 0.85952 0.94168 0.89634 0.99657 1.23666 1.23437 0.19929 0.46760 0.46567 1.13227 0.85957 0.94081 0.88880 1.04228 1.14660 1.27763 0.28513 0.37122 0.49917 1.15977 0.83023 0.88964 0.76048 0.87357 1.15468 0.87843 -0.04036 0.28808 0.27750 1.15980 0.83030 0.89177 0.76800 0.88698 0.96212 1.05126 -0.03930 0.29951 0.29252 1.15970 0.83039 0.87966 0.75064 0.85668 1.06789 1.00527 -0.01675 0.28999 0.34749 1.15976 0.83032 0.88775 0.75554 0.84987 1.02066 1.04588 -0.04393 0.31910 0.29057 1.15924 0.83118 0.83547 0.75696 0.94107 1.07494 1.09206 0.16087 0.35855 0.38769 1.15919 0.83125 0.83291 0.74057 1.03029 0.96541 1.12550 0.26693 0.20706 0.43380 1.15925 0.83116 0.83697 0.75639 0.94394 1.05592 1.10511 0.16244 0.32927 0.41549 1.15919 0.83126 0.83220 0.74039 1.02349 1.10140 0.99620 0.25071 0.40449 0.25552 1.17440 0.81401 0.74748 0.56372 0.87510 0.84250 0.85194 0.17536 0.07679 0.05345 1.17442 0.81418 0.75070 0.60934 0.77508 0.97114 0.84749 0.08376 0.24678 0.10020 1.17442 0.81395 0.77332 0.37608 0.88483 0.89613 0.77608 0.00091 0.08106 0.18766 1.17443 0.81404 0.77234 0.49972 0.87734 0.82509 0.87278 0.08129 0.22634 0.18944 1.17454 0.81455 0.79319 0.20108 0.87197 0.83098 0.78594 0.04125 0.13787 0.14721 1.17454 0.81455 0.79341 0.20453 0.87466 0.79116 0.82298 0.04614 0.14387 0.15205 0.50314 0.22773 0.51752 0.27948 0.51320 0.26072 0.50808 0.23552 0.48571 0.17045 0.47957 0.16759 0.49145 0.18697 0.50060 0.20141 0.49914 0.19278 0.48709 0.17321 0.50095 0.20341 0.49140 0.18819 0.49872 0.19177 0.48935 0.17664 1.0987 4.1952 -0.5168 4.3674 -38.5789 -98.1658 -98.5891 -15.2482 -7.8139 4.6063 39.8657 -19.7212 -20.1445 -15.2482 -7.8139 4.6063 31.8321 62.0734 3.0651 -24.8130 48.2226 1.1386 46.2428 13.1815 19.2057 13.2805 -3000.0008 -1083.7519 -545.6105 11.4420 4.6450 -28.0439 -96.1948 -52.6283 -152.5760 -989.2512 -934.2202 -326.8777 54.6751 -35.8845 46.4759 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 0 0 0 0 216.1165999999999 AuxInfo=1/0/N:14,12,13,11,16,15,9,10,7,8,4,3,6,5,2,1/E:(7,8)(9,10)/CRV:1.3,3.3,5.3,6.3,11.2,12.2,13.2,14.2/rA:30OON2N2N2N2NNNNCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s4;;;;;s1;s2s11;s3s11;s4s13;s5s7s8;s6s9s10;s11;s12;s12;s14;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.732491 0.000000 3.750760 3.379137 0.000000 2.623266 5.096659 3.570660 0.000000 4.234413 2.698445 1.408492 4.747651 0.000000 3.924969 6.425764 4.640194 1.403231 5.934565 0.000000 6.421847 4.029850 3.558185 7.060951 2.331573 8.194321 0.000000 6.279430 4.910521 2.604355 6.018380 2.387001 6.863435 2.381682 0.000000 5.631137 8.475822 6.966163 3.552158 8.243401 2.327421 10.517401 9.156733 0.000000 3.831065 6.806287 6.154285 2.673420 7.191909 2.422355 9.520050 8.657431 2.367114 0.000000 1.464520 2.518038 2.546554 2.981530 2.819694 4.383819 5.004224 4.982915 6.429707 4.854013 0.000000 2.470599 1.459876 3.299181 3.907930 3.200913 5.243407 5.087305 5.455103 7.168061 5.383776 1.563037 0.000000 2.506687 3.242416 1.337379 2.428582 2.327652 3.680208 4.652114 3.940402 5.956504 4.907509 1.543251 2.595094 0.000000 2.929229 4.520687 2.336557 1.327236 3.629930 2.310931 5.886467 4.701284 4.632845 3.988594 2.630032 3.631244 1.456701 0.000000 5.560545 3.748047 2.279993 5.844137 1.352975 6.907141 1.376736 1.370309 9.234324 8.386571 4.166145 4.481167 3.497730 4.613304 0.000000 4.284045 7.118561 5.801960 2.276417 7.013918 1.348630 9.319802 8.137062 1.383481 1.379198 5.071570 5.795214 4.702179 3.479241 8.079932 0.000000 2.083249 2.591735 2.738714 3.881172 2.602199 5.262046 4.522633 4.830216 7.316201 5.778817 1.109384 2.159405 2.148872 3.402196 3.868940 5.984006 0.000000 2.897036 2.130987 3.495857 3.625577 3.673403 4.818735 5.608144 5.673184 6.659792 4.952176 2.206040 1.112709 2.755753 3.444252 4.878336 5.328903 3.077166 0.000000 2.502761 2.084097 4.315275 4.433059 4.154501 5.747436 5.909844 6.478502 7.457178 5.433373 2.152305 1.104773 3.492080 4.420529 5.433625 6.082904 2.567238 1.800699 0.000000 4.018079 5.239659 2.510713 2.115821 3.915430 2.521077 5.979603 4.390297 4.772924 4.643796 3.605124 4.533813 2.194930 1.100404 4.625848 3.847584 4.268598 4.269663 5.412229 0.000000 1.018467 4.342819 3.765871 1.683164 4.555312 2.922310 6.848755 6.355862 4.634148 2.973554 2.010224 3.020926 2.435880 2.315977 5.833107 3.285083 2.823078 3.113740 3.225021 3.385917 0.000000 3.872839 1.018751 2.598482 4.981740 1.708041 6.293797 3.118003 3.925354 8.475840 7.017224 2.461447 2.005664 2.797932 4.177229 2.740004 7.147457 2.362816 2.635404 2.841727 4.763174 4.409319 0.000000 6.175935 3.507930 3.869666 7.173070 2.484052 8.403706 1.018004 3.283982 10.699110 9.491431 4.780214 4.699920 4.750676 6.107189 2.054507 9.438068 4.204095 5.344981 5.388605 6.372462 6.732985 2.727292 0.000000 7.420246 4.946359 4.379120 7.932083 3.267080 9.004478 1.015319 2.636938 11.330639 10.433259 5.999750 6.051014 5.555477 6.712580 2.103742 10.171370 5.532330 6.512254 6.883247 6.691447 7.814570 4.068567 1.756387 0.000000 7.278429 5.779178 3.614281 6.976586 3.320976 7.755126 2.657866 1.014658 10.020387 9.625739 5.981712 6.422780 4.948234 5.652461 2.114263 9.052278 5.772634 6.640690 7.436650 5.249941 7.356400 4.793749 3.663359 2.518869 0.000000 5.858325 5.023333 2.144429 5.242799 2.516263 5.973842 3.264282 1.024998 8.236934 7.895298 4.678958 5.298453 3.411778 3.915773 2.014192 7.277018 4.696082 5.399349 6.350562 3.466073 5.785657 4.090360 4.063304 3.638776 1.783882 0.000000 6.259552 9.108063 7.844155 4.371029 9.086246 3.241329 11.376729 10.079019 1.016436 2.615368 7.142082 7.757600 6.789489 5.515033 10.114657 2.103440 8.059697 7.196709 7.952808 5.707199 5.298207 9.194609 11.518281 12.203636 10.954397 9.171021 0.000000 6.148416 8.853266 6.982179 3.833861 8.327002 2.458689 10.533374 8.979262 1.017772 3.268900 6.803033 7.627263 6.115922 4.703957 9.205898 2.047405 7.652076 7.120994 8.032559 4.613135 5.134206 8.746023 10.808668 11.291160 9.782370 8.013564 1.755338 0.000000 4.514918 7.609120 7.125159 3.653149 8.126341 3.323595 10.452690 9.646367 2.609460 1.016418 5.672080 6.161192 5.854846 4.977037 9.345182 2.102787 6.546173 5.764528 6.071312 5.631581 3.755202 7.882403 10.382810 11.381590 10.617604 8.890720 2.512583 3.608500 0.000000 2.933282 5.861720 5.523310 2.313831 6.440755 2.625180 8.754683 8.089385 3.276763 1.020310 3.969135 4.420875 4.227598 3.556639 7.689849 2.052822 4.905201 4.050280 4.419708 4.390577 2.172884 6.128419 8.656214 9.693267 9.082439 7.406358 3.616714 4.086783 1.756751 0.000000 1.0298511 0.2181870 0.1865829 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= 181 181 181 181 181 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 7750 NPrTT= 39718 LenC2= 6714 LenP2D= 21852. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.30D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 181 182 182 182 182 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -824.103661506207 -824.207303814155 -0.103642307948 -824.367128641595 -0.159824827440 -824.372504460748 -0.005375819153 -824.387547051679 -0.015042590931 -824.390730470660 -0.003183418981 -824.390831861637 -0.000101390977 -824.390836219845 -0.000004358207 -824.390839540132 -0.000003320287 -824.390711558816 0.000127981316 -824.390711377753 0.000000181063 -824.390711723221 -0.000000345468 -824.390711768464 -0.000000045243 -824.390711786128 -0.000000017664 -824.390711786366 -0.000000000238 -824.390711786435 -0.000000000069 -824.390711786435 0.000000000000 -824.390711786 17 8.210534436057e+02 -4.127226961088e+03 1.382988941337e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 402653184 MDV= 244702026 LenX= 244702026 LenY= 244666241 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.32274900e-01 1.65052869e+00 -2.03338176e-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 27 28 29 30 8 8 7 7 7 7 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014596266 -0.016222955 0.023442305 -0.022948845 -0.003262034 -0.019348327 0.002266402 0.027731652 0.016756445 0.001471733 -0.019335671 -0.012144862 -0.023903697 -0.009904369 -0.016562013 0.023348259 0.016061518 0.007836483 0.012596780 -0.000601717 0.014484510 0.009854897 -0.012821930 -0.015208652 -0.013528715 -0.013901068 0.002690383 -0.009331912 0.016522023 0.009239586 -0.010161496 0.000604021 -0.004378467 -0.000798347 -0.006494992 -0.004393014 0.012204352 -0.003545678 0.005225188 -0.022486989 -0.001748335 0.000572606 -0.011087622 0.002133791 0.000309630 0.010554080 -0.001062457 -0.003385628 0.006422565 0.007497428 -0.011032770 0.007477355 0.001920318 0.003596842 0.003054090 0.003379585 0.005410084 0.007873619 0.004111752 -0.002347506 0.005593760 0.004617884 -0.003099629 -0.002961917 0.004079935 0.005001080 0.006980161 -0.001326879 -0.004770302 -0.007424033 0.007743316 0.003271559 -0.010111630 0.003031093 -0.003233953 0.007190615 -0.006923489 0.005011184 0.008389923 -0.004906216 -0.006685024 -0.007334514 0.004937574 -0.000238545 0.010158071 0.002486628 -0.002378015 -0.007953212 -0.004800730 0.006358821 0.027731652 0.010324069 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -824.436621943084 -824.436627430902 -0.000005487818 -824.436627325792 0.000000105110 -824.436627477766 -0.000000151974 -824.436627479747 -0.000000001981 -824.436627489395 -0.000000009647 -824.436627489787 -0.000000000392 -824.436627489795 -0.000000000008 -824.436627489775 0.000000000021 -824.436627490 9 8.208536185855e+02 -4.146180814264e+03 1.392792393854e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 402653184 MDV= 244702026 LenX= 244702026 LenY= 244666241 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= 17766 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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 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 V V V V V V V V -18.708468 -18.691485 -14.036445 -14.028977 -14.028967 -14.026246 -14.025040 -14.018692 -14.004480 -13.998407 -10.024586 -10.016528 -9.933562 -9.927817 -9.926680 -9.901317 -0.936265 -0.930571 -0.890470 -0.871298 -0.868444 -0.859833 -0.823058 -0.816521 -0.762700 -0.732580 -0.636120 -0.612074 -0.577926 -0.555241 -0.538549 -0.529185 -0.521199 -0.511269 -0.494349 -0.474109 -0.452365 -0.447317 -0.438409 -0.414840 -0.404435 -0.393905 -0.383010 -0.381959 -0.362566 -0.344045 -0.330112 -0.320509 -0.311592 -0.297283 -0.292672 -0.256881 -0.245480 -0.240018 -0.235228 -0.209312 -0.190275 -0.185670 -0.178175 -0.162928 -0.158894 -0.082556 -0.003761 0.016116 0.028711 0.032934 0.037420 0.061939 0.070506 0.087509 0.091787 0.102668 0.116807 0.125801 0.132984 0.153548 0.160953 0.163064 0.169910 0.175819 0.182299 0.197731 0.202659 0.215867 0.222477 0.238152 0.240660 0.272682 0.278757 0.286236 0.296449 0.299867 0.300820 0.312019 0.315336 0.318670 0.333923 0.360315 0.369307 0.372523 0.378025 0.384267 0.396102 0.404669 0.407918 0.414475 0.429159 0.431645 0.440647 0.446081 0.452979 0.457626 0.468114 0.476356 0.482230 0.498111 0.504197 0.508854 0.514061 0.521853 0.522437 0.587476 0.601907 0.613757 0.624542 0.640000 0.644238 0.661037 0.665027 0.674957 0.713961 0.730255 0.743691 0.762043 0.768696 0.795759 0.836797 0.851265 0.876272 0.880034 0.881642 0.893569 0.899668 0.931485 0.948922 0.954745 0.960962 0.984372 0.989319 1.004321 1.041047 1.046839 1.073006 1.090261 1.100810 1.105840 1.146556 1.166583 1.172609 1.231013 1.264147 1.292547 1.307077 1.352924 1.383931 1.417717 1.426923 1.458482 1.495685 1.554928 1.721885 1.771288 22.350988 22.355510 22.411805 22.587333 22.646705 22.655745 31.405866 31.409949 31.463373 31.465597 31.487503 31.515111 31.540378 31.575666 41.579528 41.601149 29.117768 29.118379 22.046406 22.046271 22.046650 22.046654 22.046721 22.046293 22.046780 22.047160 15.960574 15.960674 15.954854 15.959215 15.953528 15.959670 1.905168 1.921106 2.234570 2.131432 2.138978 2.470862 2.030163 2.018553 1.960331 2.045142 1.883886 1.752833 1.779939 1.635148 1.480715 1.487904 1.473141 1.440649 1.565442 1.408754 1.678126 1.614905 1.748587 1.420986 1.608245 1.695831 1.292027 1.411799 1.505209 1.423714 1.625764 1.424456 1.673113 1.864290 1.599752 2.134697 1.721037 1.727828 1.971978 1.774167 2.051420 2.076941 2.119751 1.958516 2.181353 1.912747 1.975210 2.145617 1.684134 1.496021 1.368762 1.730675 1.588641 1.469682 1.408328 1.587636 1.353376 1.485083 1.934392 1.993229 1.694358 2.023714 1.677258 1.800166 1.973549 1.833155 1.839015 1.740082 1.551256 1.757419 1.772484 1.383940 1.565986 1.090332 1.078258 1.514811 1.412623 1.757262 1.739380 1.587742 1.365946 2.121821 1.967232 1.778841 1.869210 2.033733 2.206817 2.084560 2.321704 2.363475 2.713015 2.670330 2.559852 2.186234 2.195997 2.527330 2.241008 2.475651 2.678967 2.142160 2.243293 2.333591 2.250295 2.071115 2.804703 2.697869 2.058158 2.286241 2.098402 2.140974 2.350534 2.349684 2.251446 2.265722 2.500790 2.491354 2.595902 2.569693 2.634118 2.668398 2.719386 2.673446 2.918529 2.639333 2.979352 2.997659 2.787767 2.980776 2.678876 2.982095 2.916324 2.853291 2.884523 2.791718 2.821040 2.853854 2.868405 2.802171 2.632466 2.661930 2.579936 2.767979 2.926525 2.977295 3.064671 3.239010 3.122794 3.182534 3.578418 3.688696 3.812117 3.878186 3.818841 4.137066 5.038115 5.064309 57.401437 57.401931 57.419002 57.405719 57.388145 57.383296 80.075067 80.073853 80.073492 80.073613 80.087165 80.087510 80.049835 80.050490 105.848210 105.845456 8.208536185855D+02 PT5546.500S 2018-03-24T07:18:04.000+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 27 28 29 30 O O N N N N N N N N C C C C C C H H H H H H H H H H H H H H -0.429988 -0.443492 -0.072015 -0.102959 -0.170968 -0.115528 -0.598008 -0.592918 -0.595953 -0.594844 -0.174759 -0.373084 0.035557 -0.332796 0.201421 0.182108 0.269125 0.203003 0.226082 0.256397 0.343842 0.352846 0.321581 0.297994 0.308077 0.339700 0.295638 0.320415 0.309517 0.334010 0.00000 -14.02625 -14.02504 -14.01869 -14.00448 -13.99841 -10.02459 -10.01653 -9.93356 -9.92782 -9.92668 -9.90132 -0.93626 -0.93057 -0.89047 -0.87130 -0.86844 -0.85983 -0.82306 -0.81652 -0.76270 -0.73258 -0.63612 -0.61207 -0.57793 -0.55524 -0.53855 -0.52919 -0.52120 -0.51127 -0.49435 -0.47411 -0.45237 -0.44732 -0.43841 -0.41484 -0.40443 -0.39390 -0.38301 -0.38196 -0.36257 -0.34404 -0.33011 -0.32051 -0.31159 -0.29728 -0.29267 -0.25688 -0.24548 -0.24002 -0.23523 -0.20931 -0.19028 -0.18567 -0.17817 -0.16293 -0.15889 -0.08256 -0.00376 0.01612 0.02871 0.03293 0.03742 0.06194 0.07051 0.08751 0.09179 0.10267 0.11681 0.12580 0.13298 0.15355 0.16095 0.16306 0.16991 0.17582 0.18230 0.19773 0.20266 0.21587 0.22248 0.23815 0.24066 0.27268 0.27876 0.28624 0.29645 0.29987 0.30082 0.31202 0.31534 0.31867 0.33392 0.36031 0.36931 0.37252 0.37803 0.38427 0.39610 0.40467 0.40792 0.41447 0.42916 0.43164 0.44065 0.44608 0.45298 0.45763 0.46811 0.47636 0.48223 0.49811 0.50420 0.50885 0.51406 0.52185 0.52244 0.58748 0.60191 0.61376 0.62454 0.64000 0.64424 0.66104 0.66503 0.67496 0.71396 0.73025 0.74369 0.76204 0.76870 0.79576 0.83680 0.85126 0.87627 0.88003 0.88164 0.89357 0.89967 0.93148 0.94892 0.95474 0.96096 0.98437 0.98932 1.00432 1.04105 1.04684 1.07301 1.09026 1.10081 1.10584 1.14656 1.16658 1.17261 1.23101 1.26415 1.29255 1.30708 1.35292 1.38393 1.41772 1.42692 1.45848 1.49569 1.55493 1.72188 1.77129 22.35099 22.35551 22.41181 22.58733 22.64671 22.65574 31.40587 31.40995 31.46337 31.46560 31.48750 31.51511 31.54038 31.57567 41.57953 41.60115 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 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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 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13232 0.85948 0.93935 0.91670 0.98024 1.15156 1.31285 0.21433 0.43164 0.53167 1.13231 0.85953 0.93919 0.90268 0.97590 1.24648 1.22648 0.26729 0.45681 0.46442 1.15987 0.83013 0.89175 0.80597 0.87046 1.10825 0.88987 -0.02146 0.28711 0.30987 1.15976 0.83037 0.87984 0.78066 0.91152 1.09839 0.89585 0.01276 0.30222 0.33995 1.15972 0.83040 0.87257 0.79199 0.84363 1.06470 1.01395 0.00893 0.28438 0.39477 1.15986 0.83023 0.89399 0.78145 0.83613 1.05437 0.99333 -0.03320 0.29002 0.33689 1.15903 0.83142 0.81975 0.72043 0.95638 1.01171 1.19597 0.16865 0.24199 0.51660 1.15902 0.83144 0.82094 0.71320 1.01621 0.97911 1.17162 0.23500 0.20808 0.48957 1.15906 0.83140 0.82177 0.72243 0.96332 1.05190 1.14108 0.17321 0.32370 0.43286 1.15904 0.83143 0.82123 0.71550 1.00949 0.98514 1.16548 0.23456 0.22207 0.47780 1.17444 0.81402 0.74018 0.59539 0.81193 0.83198 0.90724 0.11263 0.10319 0.11060 1.17446 0.81420 0.74538 0.60337 0.73984 0.96162 0.86690 0.07593 0.22674 0.10437 1.17443 0.81403 0.77155 0.36845 0.88354 0.89302 0.77700 -0.01547 0.02887 0.19464 1.17442 0.81403 0.76831 0.51555 0.87252 0.93670 0.77342 0.07002 0.17287 0.20755 1.17448 0.81459 0.79545 0.12627 0.87806 0.84694 0.79255 0.01418 0.08128 0.14248 1.17449 0.81458 0.79538 0.15067 0.88387 0.83102 0.79974 0.01613 0.09871 0.16168 0.51135 0.25174 0.51494 0.31196 0.51443 0.26391 0.50853 0.23838 0.45838 0.18541 0.45574 0.17772 0.48404 0.16457 0.49269 0.19162 0.49245 0.19479 0.47017 0.15934 0.49305 0.19491 0.48622 0.17620 0.49250 0.19390 0.47965 0.15794 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 27 28 29 30 O O N N N N N N N N C C C C C C H H H H H H H H H H H H H H -0.470134 -0.471097 -0.131822 -0.211321 -0.265041 -0.143051 -0.621935 -0.624188 -0.620733 -0.621751 -0.201612 -0.312808 0.109934 -0.305391 0.333730 0.273724 0.236908 0.173103 0.221664 0.253093 0.356215 0.366541 0.351395 0.315689 0.312766 0.370494 0.312040 0.337575 0.313600 0.362414 0.00000 4.14093315e-01 2.10648028e+00 7.02801579e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0525 5.3541 1.7863 5.7416 -16.7810 -93.4771 -105.7054 -18.8322 -11.9918 2.2831 55.2068 -21.4893 -33.7175 -18.8322 -11.9918 2.2831 53.1289 51.7426 34.2425 -11.4731 77.4568 19.0493 21.0485 12.8739 24.4402 10.7508 -2294.8023 -963.7519 -477.2156 -200.1767 -192.9577 5.1650 -142.9660 -136.6389 -223.0820 -802.7866 -1123.6330 -246.3860 23.9816 -98.8604 6.1160 0 -824.4366275 4.953E-9 3.118E-5 41.0449373,-15.9767764,-25.0681609,-14.0013169,-8.9156127,1.6974621 C01 [X(C6H14N8O2)] 0.4140933 2.1064803 0.7028016 @ 0.000005590 -0.000014485 -0.000028196 0.000028483 -0.000016112 -0.000042164 0.000085187 0.000106535 0.000027844 -0.000027854 -0.000012337 -0.000010677 -0.000157922 -0.000001585 -0.000009341 0.000039142 0.000011408 -0.000006880 -0.000011637 0.000008900 -0.000023990 0.000044860 0.000016924 -0.000011183 -0.000000289 0.000009647 -0.000015422 -0.000015178 0.000006241 -0.000013883 -0.000014585 0.000008848 0.000011882 -0.000035347 0.000003291 -0.000013509 -0.000039415 -0.000043613 -0.000011285 0.000039140 0.000005299 0.000019452 0.000085909 -0.000097064 0.000007332 -0.000031202 -0.000002317 0.000037895 -0.000003110 0.000005540 -0.000002737 0.000007100 -0.000000530 0.000001982 0.000004767 -0.000003860 0.000001750 -0.000003860 -0.000000195 0.000003161 0.000032581 0.000001388 0.000013395 -0.000002551 0.000008255 0.000026734 -0.000001578 0.000013632 0.000001339 0.000009879 -0.000007410 0.000006555 0.000006434 0.000000811 0.000009597 -0.000044999 0.000009999 0.000002038 -0.000011026 0.000004123 0.000014119 0.000000822 -0.000016881 -0.000001374 -0.000005063 -0.000004649 0.000005808 0.000015722 0.000000198 -0.000000242 216.1165999999999 AuxInfo=1/0/N:14,12,13,11,16,15,9,10,7,8,4,3,6,5,2,1/E:(7,8)(9,10)/CRV:1.3,3.3,5.3,6.3,11.2,12.2,13.2,14.2/rA:30OON2N2N2N2NNNNCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s4;;;;;s1;s2s11;s3s11;s4s13;s5s7s8;s6s9s10;s11;s12;s12;s14;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000280911 EM64L-G09RevD.01 24-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C6H14N8O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.1165999999999 0 1 AuxInfo=1/0/N:14,12,13,11,16,15,9,10,7,8,4,3,6,5,2,1/E:(7,8)(9,10)/CRV:1.3,3.3,5.3,6.3,11.2,12.2,13.2,14.2/rA:30OON2N2N2N2NNNNCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s4;;;;;s1;s2s11;s3s11;s4s13;s5s7s8;s6s9s10;s11;s12;s12;s14;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18179.inp" -scrdir="/scratch/" chk=000280911-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 000280911 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 16 16 14 14 14 14 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000154 0.000041 0.018247 0.006206 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.609443e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1108.0981696097 188 440 188 61 61 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 30 30 30 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 0 0 0 0 216.1165999999999 AuxInfo=1/0/N:14,12,13,11,16,15,9,10,7,8,4,3,6,5,2,1/E:(7,8)(9,10)/CRV:1.3,3.3,5.3,6.3,11.2,12.2,13.2,14.2/rA:30OON2N2N2N2NNNNCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s4;;;;;s1;s2s11;s3s11;s4s13;s5s7s8;s6s9s10;s11;s12;s12;s14;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.732491 0.000000 3.750760 3.379137 0.000000 2.623266 5.096659 3.570660 0.000000 4.234413 2.698445 1.408492 4.747651 0.000000 3.924969 6.425764 4.640194 1.403231 5.934566 0.000000 6.421847 4.029850 3.558186 7.060951 2.331572 8.194322 0.000000 6.279430 4.910521 2.604355 6.018380 2.387001 6.863435 2.381682 0.000000 5.631136 8.475822 6.966163 3.552158 8.243402 2.327421 10.517401 9.156734 0.000000 3.831064 6.806287 6.154285 2.673420 7.191909 2.422355 9.520050 8.657431 2.367115 0.000000 1.464520 2.518038 2.546554 2.981530 2.819694 4.383820 5.004224 4.982915 6.429707 4.854013 0.000000 2.470599 1.459877 3.299181 3.907929 3.200914 5.243407 5.087305 5.455104 7.168061 5.383776 1.563037 0.000000 2.506687 3.242416 1.337379 2.428582 2.327653 3.680208 4.652114 3.940403 5.956504 4.907509 1.543251 2.595094 0.000000 2.929228 4.520688 2.336557 1.327235 3.629930 2.310931 5.886467 4.701285 4.632845 3.988594 2.630033 3.631244 1.456701 0.000000 5.560544 3.748047 2.279992 5.844136 1.352975 6.907141 1.376736 1.370308 9.234324 8.386570 4.166145 4.481167 3.497730 4.613303 0.000000 4.284045 7.118561 5.801960 2.276417 7.013918 1.348630 9.319802 8.137063 1.383481 1.379198 5.071571 5.795214 4.702179 3.479242 8.079932 0.000000 2.083250 2.591735 2.738714 3.881173 2.602199 5.262047 4.522632 4.830216 7.316202 5.778818 1.109385 2.159405 2.148872 3.402196 3.868940 5.984007 0.000000 2.897036 2.130987 3.495857 3.625577 3.673403 4.818735 5.608143 5.673184 6.659793 4.952176 2.206040 1.112709 2.755753 3.444251 4.878335 5.328904 3.077167 0.000000 2.502761 2.084097 4.315274 4.433058 4.154501 5.747436 5.909844 6.478501 7.457178 5.433373 2.152304 1.104773 3.492080 4.420529 5.433625 6.082903 2.567237 1.800698 0.000000 4.018078 5.239660 2.510714 2.115821 3.915431 2.521077 5.979603 4.390298 4.772923 4.643795 3.605124 4.533813 2.194930 1.100404 4.625848 3.847584 4.268598 4.269663 5.412229 0.000000 1.018467 4.342820 3.765871 1.683164 4.555313 2.922310 6.848756 6.355862 4.634148 2.973553 2.010224 3.020926 2.435880 2.315977 5.833107 3.285083 2.823079 3.113740 3.225021 3.385917 0.000000 3.872839 1.018751 2.598482 4.981740 1.708041 6.293798 3.118003 3.925354 8.475840 7.017224 2.461447 2.005665 2.797932 4.177229 2.740004 7.147458 2.362817 2.635403 2.841727 4.763174 4.409319 0.000000 6.175934 3.507930 3.869666 7.173070 2.484051 8.403706 1.018004 3.283981 10.699110 9.491430 4.780213 4.699920 4.750676 6.107189 2.054507 9.438068 4.204094 5.344980 5.388605 6.372462 6.732985 2.727292 0.000000 7.420246 4.946359 4.379120 7.932082 3.267080 9.004478 1.015319 2.636937 11.330639 10.433259 5.999750 6.051014 5.555477 6.712580 2.103742 10.171370 5.532330 6.512253 6.883247 6.691447 7.814570 4.068567 1.756387 0.000000 7.278428 5.779178 3.614281 6.976585 3.320975 7.755126 2.657866 1.014658 10.020387 9.625738 5.981712 6.422779 4.948234 5.652460 2.114263 9.052278 5.772633 6.640690 7.436649 5.249941 7.356400 4.793749 3.663358 2.518868 0.000000 5.858325 5.023333 2.144429 5.242799 2.516263 5.973842 3.264282 1.024999 8.236934 7.895298 4.678958 5.298454 3.411778 3.915773 2.014192 7.277019 4.696082 5.399348 6.350561 3.466073 5.785657 4.090360 4.063304 3.638775 1.783881 0.000000 6.259551 9.108063 7.844155 4.371028 9.086246 3.241329 11.376729 10.079019 1.016436 2.615367 7.142082 7.757600 6.789488 5.515032 10.114656 2.103439 8.059697 7.196709 7.952807 5.707198 5.298206 9.194609 11.518281 12.203636 10.954396 9.171021 0.000000 6.148415 8.853266 6.982179 3.833861 8.327003 2.458689 10.533374 8.979263 1.017772 3.268900 6.803034 7.627263 6.115922 4.703957 9.205898 2.047405 7.652077 7.120994 8.032559 4.613135 5.134206 8.746023 10.808668 11.291161 9.782370 8.013564 1.755338 0.000000 4.514917 7.609119 7.125158 3.653148 8.126340 3.323594 10.452689 9.646367 2.609460 1.016417 5.672080 6.161192 5.854845 4.977036 9.345181 2.102786 6.546173 5.764528 6.071311 5.631580 3.755201 7.882403 10.382809 11.381589 10.617603 8.890719 2.512583 3.608499 0.000000 2.933281 5.861720 5.523310 2.313831 6.440755 2.625180 8.754683 8.089386 3.276764 1.020310 3.969135 4.420875 4.227597 3.556639 7.689848 2.052822 4.905202 4.050280 4.419708 4.390577 2.172883 6.128419 8.656214 9.693267 9.082438 7.406358 3.616714 4.086783 1.756751 0.000000 C6H14N8O2 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 0 0 0 0 216.1165999999999 AuxInfo=1/0/N:14,12,13,11,16,15,9,10,7,8,4,3,6,5,2,1/E:(7,8)(9,10)/CRV:1.3,3.3,5.3,6.3,11.2,12.2,13.2,14.2/rA:30OON2N2N2N2NNNNCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s4;;;;;s1;s2s11;s3s11;s4s13;s5s7s8;s6s9s10;s11;s12;s12;s14;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0298511 0.2181870 0.1865829 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= 7750 NPrTT= 39718 LenC2= 6714 LenP2D= 21852. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.30D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 182 182 182 182 182 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -824.161344629971 -824.178774479942 -0.017429849971 -824.183702011213 -0.004927531270 -822.709323239203 1.474378772009 -824.405224975998 -1.695901736795 -824.422999800000 -0.017774824002 -824.431810835612 -0.008811035612 -824.435824002235 -0.004013166623 -824.436616352879 -0.000792350645 -824.436654813698 -0.000038460819 -824.436658455627 -0.000003641929 -824.436665137000 -0.000006681373 -824.436664633592 0.000000503409 -824.436665432560 -0.000000798968 -824.436665431002 0.000000001558 -824.436665469339 -0.000000038336 -824.436665474644 -0.000000005305 -824.436665475088 -0.000000000444 -824.436665475105 -0.000000000017 -824.436665475102 0.000000000003 -824.436665475 20 8.208534649065e+02 -4.146180520496e+03 1.392792220505e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327011. IVT= 127210 IEndB= 127210 NGot= 402653184 MDV= 244701714 LenX= 244701714 LenY= 244665929 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= 17766 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208755. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.33D-15 1.08D-09 XBig12= 2.03D+03 3.83D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.33D-15 1.08D-09 XBig12= 6.08D+02 5.58D+00. 90 vectors produced by pass 2 Test12= 8.33D-15 1.08D-09 XBig12= 1.88D+00 1.23D-01. 90 vectors produced by pass 3 Test12= 8.33D-15 1.08D-09 XBig12= 8.40D-04 2.08D-03. 67 vectors produced by pass 4 Test12= 8.33D-15 1.08D-09 XBig12= 7.81D-08 2.01D-05. 6 vectors produced by pass 5 Test12= 8.33D-15 1.08D-09 XBig12= 4.00D-12 1.33D-07. 2 vectors produced by pass 6 Test12= 8.33D-15 1.08D-09 XBig12= 6.68D-16 2.23D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 435 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 364.676 -17.217 135.748 3.457 3.277 69.295 837.510 -71.780 241.014 3.883 10.775 106.837 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1398S 2018-03-24T07:24:35.000+01:00 -18.70846 -18.69150 -14.03645 -14.02898 -14.02897 -14.02623 -14.02504 -14.01869 -14.00448 -13.99841 -10.02459 -10.01652 -9.93357 -9.92782 -9.92669 -9.90132 -0.93627 -0.93057 -0.89047 -0.87130 -0.86844 -0.85984 -0.82306 -0.81652 -0.76270 -0.73258 -0.63612 -0.61208 -0.57793 -0.55524 -0.53855 -0.52919 -0.52120 -0.51127 -0.49435 -0.47411 -0.45237 -0.44732 -0.43841 -0.41484 -0.40444 -0.39391 -0.38301 -0.38196 -0.36257 -0.34405 -0.33011 -0.32051 -0.31159 -0.29728 -0.29267 -0.25688 -0.24549 -0.24001 -0.23523 -0.20931 -0.19028 -0.18567 -0.17818 -0.16293 -0.15890 -0.08256 -0.00376 0.01612 0.02871 0.03293 0.03743 0.06194 0.07051 0.08751 0.09179 0.10267 0.11681 0.12580 0.13298 0.15355 0.16095 0.16306 0.16991 0.17582 0.18230 0.19773 0.20265 0.21587 0.22249 0.23815 0.24066 0.27264 0.27876 0.28618 0.29647 0.29983 0.30086 0.31203 0.31530 0.31864 0.33392 0.36030 0.36930 0.37249 0.37801 0.38425 0.39609 0.40467 0.40790 0.41448 0.42916 0.43165 0.44064 0.44608 0.45296 0.45763 0.46810 0.47637 0.48223 0.49812 0.50418 0.50888 0.51409 0.52182 0.52245 0.58748 0.60191 0.61376 0.62454 0.63997 0.64425 0.66106 0.66504 0.67501 0.71393 0.73026 0.74369 0.76204 0.76870 0.79575 0.83679 0.85126 0.87626 0.88002 0.88164 0.89357 0.89967 0.93149 0.94892 0.95473 0.96095 0.98436 0.98930 1.00431 1.04103 1.04684 1.07299 1.09024 1.10080 1.10582 1.14655 1.16656 1.17260 1.23102 1.26413 1.29252 1.30704 1.35290 1.38392 1.41771 1.42692 1.45855 1.49565 1.55494 1.72188 1.77128 22.35098 22.35552 22.41180 22.58733 22.64670 22.65574 31.40587 31.40994 31.46337 31.46561 31.48750 31.51511 31.54037 31.57566 41.57952 41.60115 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 27 28 29 30 O O N N N N N N N N C C C C C C H H H H H H H H H H H H H H -0.470115 -0.471047 -0.131769 -0.211286 -0.265031 -0.143114 -0.621897 -0.624040 -0.620742 -0.621963 -0.201582 -0.312920 0.109834 -0.305457 0.333553 0.273999 0.236919 0.173128 0.221688 0.253101 0.356231 0.366538 0.351403 0.315703 0.312752 0.370476 0.312045 0.337589 0.313601 0.362401 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 N N N N N N N N C C C C C C -0.113884 -0.104509 -0.131769 -0.211286 -0.265031 -0.143114 0.045208 0.059188 0.028892 0.054040 0.035337 0.081897 0.109834 -0.052356 0.333553 0.273999 0.00000 -3.16336124e-01 -2.21220420e+00 -3.30488459e-01 3.64675998e+02 -1.72167809e+01 1.35747717e+02 3.45665251e+00 3.27657912e+00 6.92948010e+01 -4.9681 -0.0007 -0.0006 -0.0002 1.1528 7.1770 30.8258 42.1881 58.2357 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 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|A|A|A|A|A|A|A|A|A|A|A|A 30.7666 42.1795 58.2296 63.7763 73.8569 110.6925 122.1498 142.0847 176.3002 217.2177 234.4607 242.2114 253.0011 261.2513 277.3024 305.6315 355.6099 382.9270 413.8209 416.9980 431.1274 435.0864 451.2948 480.0903 510.3729 516.9217 534.4252 578.2235 602.4447 624.1616 650.2102 658.4929 681.4417 721.0565 724.4529 737.6990 739.9714 783.0456 935.2913 938.6248 950.0185 988.6530 1000.1007 1011.5039 1017.8835 1026.5840 1047.6279 1056.5368 1057.9596 1132.1950 1146.9096 1179.1478 1266.8071 1285.9724 1292.3909 1331.4058 1352.7035 1476.0986 1487.8672 1494.9960 1499.8170 1512.8021 1514.4992 1517.8189 1559.1084 1577.3013 1597.8189 1608.1494 1628.9581 1637.4360 2931.5239 2977.4406 3003.8163 3023.9374 3051.5442 3082.0689 3469.6063 3525.4066 3550.8737 3555.9994 3676.0120 3680.7937 3700.1202 3706.6205 7.0668 4.7876 4.4861 5.2706 4.6808 4.9745 4.8929 3.1691 1.3885 4.2331 2.2210 5.2620 1.7035 4.4664 4.0206 2.2862 3.8613 4.3753 2.2062 2.4147 2.2364 1.4746 2.9218 2.2940 1.2279 2.7929 1.4259 4.4155 2.3601 1.7919 3.0411 3.2864 3.9533 1.2270 1.1651 5.4752 1.3073 2.9768 1.6571 3.3766 4.3375 2.5906 5.4776 1.9677 3.0191 1.9361 1.9758 2.3875 2.4117 3.2107 3.7808 1.1046 1.5332 1.1990 1.2875 1.2473 3.5273 1.4363 1.9278 2.4353 1.6537 3.7952 1.4158 1.4258 2.6309 2.4795 2.1747 1.4827 1.4124 1.5614 1.0671 1.0788 1.0757 1.0746 1.0917 1.0897 1.0506 1.0460 1.0451 1.0460 1.1028 1.0979 1.1041 1.1044 0.0039 0.0050 0.0090 0.0126 0.0150 0.0359 0.0430 0.0377 0.0254 0.1177 0.0719 0.1819 0.0642 0.1796 0.1822 0.1258 0.2877 0.3780 0.2226 0.2474 0.2449 0.1645 0.3506 0.3115 0.1884 0.4397 0.2399 0.8698 0.5047 0.4113 0.7575 0.8396 1.0816 0.3759 0.3603 1.7555 0.4217 1.0754 0.8541 1.7527 2.3065 1.4919 3.2280 1.1861 1.8430 1.2022 1.2777 1.5702 1.5905 2.4249 2.9302 0.9049 1.4497 1.1683 1.2670 1.3027 3.8028 1.8438 2.5144 3.2069 2.1917 5.1173 1.9134 1.9354 3.7679 3.6345 3.2713 2.2592 2.2081 2.4666 5.4029 5.6349 5.7187 5.7893 5.9895 6.0986 7.4518 7.6595 7.7641 7.7930 8.7804 8.7638 8.9065 8.9400 4.3193 12.1002 2.6533 1.0866 2.1703 0.4373 2.9837 2.9768 27.4445 8.9727 7.6703 14.3816 138.6806 13.2146 3.1936 71.3990 17.7601 3.0806 119.6455 27.3945 182.7969 303.9932 12.7191 24.5780 68.1493 35.0615 96.2388 23.5136 59.7749 112.5954 13.0651 42.6924 101.4853 32.2569 14.4866 4.2743 261.1041 13.9268 38.2654 47.9839 57.8396 47.1116 37.6264 6.4329 22.9765 12.5277 8.4873 8.9715 29.6016 223.3287 36.5007 11.8608 22.4465 6.4940 4.6902 4.1659 6.6559 129.7597 320.2604 34.1232 139.3205 931.8468 43.8103 19.3302 826.7386 184.5332 546.2633 188.4753 992.6046 16.9662 117.3912 111.8534 104.8849 661.1686 27.4929 2.8160 38.3377 42.3339 126.5704 133.8859 69.8073 96.0388 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