Gaussian 09 GINC-KIMIK2023 CBGUSER 000057556 EM64L-G09RevD.01 23-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 152.10909999999996 0 1 AuxInfo=1/0/N:11,12,9,10,7,6,4,5,8,2,3,1/E:(1,2)(3,4)(7,8)/CRV:9.3,12.1/rA:30O1NNCCCCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;;s2;s2s4;s2;s6;s1s3s7;s3;s3;s9;s10;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27038.inp" -scrdir="/scratch/" chk=000057556.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000057556 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 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 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 R30 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 12 12 12 8 4 5 6 8 9 10 5 13 14 15 16 7 17 18 8 19 20 11 21 22 12 23 24 25 26 27 28 29 30 1.2338 1.4559 1.456 1.4577 1.3991 1.4613 1.4578 1.5008 1.0824 1.0819 1.0826 1.0819 1.5278 1.099 1.0991 1.5237 1.096 1.0946 1.5147 1.0958 1.0928 1.5147 1.0955 1.0958 1.0949 1.0945 1.0939 1.0947 1.0944 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 4 5 8 8 9 2 2 5 5 13 2 2 4 4 15 2 2 2 7 7 17 6 6 6 8 8 19 1 1 3 3 3 3 11 11 21 3 3 3 12 12 23 9 9 9 25 25 26 10 10 10 28 28 29 2 2 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 6 6 9 10 10 13 14 13 14 14 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 3 7 7 11 21 22 21 22 22 12 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 110.6506 110.6013 125.3354 119.5075 115.1565 118.7965 115.6603 118.3958 117.8917 115.4548 115.4989 120.0523 117.7351 118.5777 114.802 110.3611 114.2614 108.8375 109.3002 108.0011 105.8139 112.4422 108.7779 109.4631 108.4059 108.788 108.9006 123.3565 120.4483 116.1952 111.4865 109.1833 110.066 110.3135 109.1817 106.4854 111.4831 109.5782 109.073 110.696 108.8796 107.0109 111.1491 110.2743 111.8755 107.9127 107.405 108.0672 111.3138 110.3664 111.1718 108.0868 107.6432 108.1277 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D57 D58 D59 D60 D61 D62 D63 6 6 6 6 4 4 4 5 5 5 9 9 10 10 8 8 8 10 10 10 8 8 8 9 9 9 13 13 14 14 2 2 2 17 17 17 18 18 18 6 6 19 19 20 20 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 4 4 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 14 15 16 7 17 18 7 17 18 1 7 1 7 11 21 22 11 21 22 12 23 24 12 23 24 15 16 15 16 8 19 20 8 19 20 8 19 20 1 3 1 3 1 3 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 -4.5743 -148.4932 148.5268 4.1481 178.7959 -57.5646 60.4432 -114.3735 9.266 127.2738 179.999 0.0178 -0.3228 179.6961 89.9978 -147.8635 -31.315 -89.6929 32.4458 148.9943 90.0008 -147.1059 -30.2653 -90.2891 32.6041 149.4448 -147.1523 -1.4529 -0.1244 145.575 -179.4619 -59.3787 59.5046 54.0718 174.1549 -66.9617 -60.5985 59.4846 178.3679 0.0208 -179.9975 -120.2774 59.7043 121.4405 -58.5778 61.3988 -178.9667 -58.663 -60.0858 59.5487 179.8524 -176.7753 -57.1408 63.1629 60.7213 -179.2581 -59.2789 -61.5304 58.4902 178.4694 -178.8989 -58.8783 61.1009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 180 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= 5886 NPrTT= 29226 LenC2= 5467 LenP2D= 18322. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 3.20D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00273 0.00389 0.00508 0.00571 0.00590 0.00692 0.00885 0.01065 0.01670 0.02586 0.03533 0.03731 0.04144 0.04191 0.04331 0.04339 0.04531 0.04695 0.05139 0.05492 0.05541 0.05555 0.05644 0.05652 0.05673 0.05713 0.05802 0.08993 0.09314 0.09525 0.09638 0.12152 0.12314 0.12404 0.12780 0.12948 0.12997 0.15241 0.15894 0.16000 0.16001 0.16004 0.16020 0.16058 0.16853 0.18729 0.21889 0.22024 0.22157 0.22343 0.24399 0.24910 0.25532 0.27249 0.29556 0.29814 0.30875 0.31576 0.32034 0.33493 0.33744 0.33916 0.34098 0.34142 0.34178 0.34192 0.34235 0.34259 0.34277 0.34296 0.34309 0.34371 0.34468 0.34658 0.35133 0.35696 0.35758 0.35791 0.36267 0.37064 0.37494 0.42369 0.45958 0.82891 RFO step: Lambda=-6.56345209D-08. 1 2 0.00130869 0.00000088 0.00000055 0.00000016 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 R30 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 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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 D57 D58 D59 D60 D61 D62 D63 2.41013 2.84694 2.85575 2.81825 2.63010 2.79450 2.80436 2.87658 2.07721 2.06806 2.06842 2.07853 2.90481 2.10782 2.08488 2.90072 2.09430 2.09315 2.92204 2.09215 2.08434 2.91717 2.09100 2.08433 2.08807 2.08954 2.08724 2.08988 2.08945 2.08455 2.01637 2.01576 2.17123 2.06406 2.04786 2.06155 2.01609 2.04227 2.09815 2.00754 2.01802 2.05950 2.09948 2.04039 2.00987 1.89714 1.97583 1.88828 1.91889 1.91455 1.86832 1.94887 1.88632 1.91663 1.92089 1.93247 1.85581 2.11325 2.12022 2.04970 1.97748 1.88163 1.91223 1.91219 1.91904 1.85707 1.96320 1.88672 1.87697 1.93071 1.91131 1.89288 1.93897 1.92808 1.93766 1.88563 1.88237 1.88925 1.94697 1.92651 1.91897 1.88495 1.89483 1.89023 -0.00720 -2.48303 2.48279 0.00281 -2.77044 -0.63286 1.43475 -1.58427 0.55331 2.62092 3.13424 -0.00215 0.00263 -3.13376 1.66453 -2.49955 -0.48547 -1.48695 0.63215 2.64623 1.57291 -2.57343 -0.53296 -1.55941 0.57743 2.61790 -2.58051 0.00344 -0.00063 2.58332 -3.09039 -0.97524 1.04227 1.02112 3.13627 -1.12940 -1.02894 1.08621 3.10371 0.11532 -3.03149 -1.97963 1.15674 2.25683 -0.88999 1.00862 3.10103 -1.08605 -1.09323 0.99919 3.09528 -3.12832 -1.03591 1.06019 1.01711 3.11286 -1.08603 -1.09471 1.00104 3.08533 3.10312 -1.08431 0.99998 0.00005 0.00005 0.00007 0.00005 -0.00002 0.00000 0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00004 0.00003 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00003 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00002 0.00002 -0.00005 0.00003 0.00001 0.00000 0.00003 0.00002 0.00002 0.00001 0.00001 0.00001 0.00004 -0.00001 0.00006 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00004 0.00002 -0.00005 0.00003 0.00010 -0.00006 0.00013 -0.00010 -0.00005 -0.00010 -0.00003 0.00005 0.00008 0.00000 0.00003 0.00003 -0.00012 0.00001 0.00007 -0.00001 -0.00005 0.00003 0.00005 -0.00002 -0.00003 0.00003 -0.00002 0.00006 -0.00004 0.00000 -0.00002 0.00000 -0.00001 0.00003 0.00000 0.00005 -0.00005 0.00006 0.00000 -0.00002 -0.00004 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00002 -0.00017 -0.00014 -0.00013 0.00006 0.00073 0.00078 0.00069 0.00073 0.00078 0.00070 -0.00045 -0.00057 0.00013 0.00000 0.00037 0.00035 0.00033 -0.00020 -0.00022 -0.00024 -0.00091 -0.00091 -0.00096 -0.00037 -0.00038 -0.00042 -0.00009 0.00014 -0.00013 0.00010 -0.00005 -0.00009 -0.00002 -0.00011 -0.00015 -0.00007 -0.00014 -0.00018 -0.00011 0.00074 0.00086 0.00075 0.00087 0.00075 0.00087 -0.00004 -0.00003 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00010 -0.00011 -0.00011 -0.00007 -0.00008 -0.00008 -0.00001 -0.00002 -0.00002 0.00005 0.00015 0.00023 0.00012 -0.00005 0.00000 0.00005 -0.00011 -0.00001 0.00001 -0.00001 0.00000 -0.00006 -0.00001 -0.00001 -0.00006 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00011 0.00017 -0.00008 -0.00007 0.00014 0.00005 -0.00015 0.00005 0.00006 -0.00004 0.00007 0.00010 -0.00013 -0.00007 0.00003 0.00001 -0.00001 0.00006 -0.00011 0.00000 0.00005 -0.00004 0.00004 -0.00006 -0.00007 0.00014 -0.00002 0.00002 -0.00005 0.00003 -0.00002 0.00003 -0.00007 -0.00001 0.00007 -0.00001 -0.00001 -0.00014 0.00011 0.00001 -0.00001 0.00005 -0.00007 -0.00001 -0.00002 0.00006 0.00001 0.00003 -0.00005 -0.00006 -0.00006 0.00006 0.00010 0.00002 0.00004 0.00027 0.00016 -0.00013 -0.00056 -0.00069 -0.00059 -0.00061 -0.00075 -0.00065 -0.00077 -0.00078 0.00001 0.00000 0.00078 0.00078 0.00075 0.00001 0.00001 -0.00002 -0.00210 -0.00219 -0.00215 -0.00137 -0.00146 -0.00142 0.00022 -0.00010 0.00033 0.00000 -0.00030 -0.00038 -0.00041 -0.00023 -0.00031 -0.00034 -0.00023 -0.00031 -0.00034 0.00128 0.00129 0.00130 0.00131 0.00127 0.00128 0.00024 0.00025 0.00027 0.00021 0.00023 0.00025 0.00019 0.00021 0.00022 0.00011 0.00011 0.00005 0.00029 0.00028 0.00023 0.00023 0.00023 0.00018 0.00000 0.00013 0.00026 0.00008 -0.00002 0.00001 0.00006 -0.00007 0.00000 0.00003 0.00001 0.00001 -0.00005 0.00003 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00003 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00012 0.00013 -0.00006 -0.00012 0.00017 0.00015 -0.00020 0.00018 -0.00004 -0.00009 -0.00003 0.00006 -0.00008 0.00000 0.00002 0.00004 0.00002 -0.00007 -0.00010 0.00007 0.00004 -0.00009 0.00007 -0.00001 -0.00009 0.00012 0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00002 -0.00007 -0.00002 0.00011 -0.00002 0.00004 -0.00019 0.00017 0.00001 -0.00003 0.00001 -0.00009 0.00000 -0.00002 0.00007 0.00001 0.00003 -0.00007 -0.00007 -0.00008 0.00007 0.00013 0.00003 -0.00013 0.00012 0.00003 -0.00007 0.00017 0.00008 0.00010 0.00013 0.00004 0.00005 -0.00122 -0.00135 0.00014 0.00001 0.00116 0.00113 0.00109 -0.00019 -0.00022 -0.00026 -0.00301 -0.00310 -0.00310 -0.00174 -0.00184 -0.00184 0.00014 0.00005 0.00020 0.00011 -0.00036 -0.00047 -0.00043 -0.00034 -0.00046 -0.00041 -0.00037 -0.00049 -0.00045 0.00202 0.00215 0.00205 0.00218 0.00202 0.00215 0.00020 0.00023 0.00026 0.00021 0.00024 0.00027 0.00017 0.00020 0.00023 0.00001 0.00000 -0.00005 0.00022 0.00021 0.00016 0.00022 0.00021 0.00016 2.41013 2.84707 2.85600 2.81832 2.63008 2.79451 2.80442 2.87651 2.07721 2.06810 2.06843 2.07854 2.90475 2.10785 2.08486 2.90072 2.09430 2.09313 2.92204 2.09218 2.08434 2.91718 2.09100 2.08434 2.08806 2.08954 2.08724 2.08986 2.08946 2.08453 2.01649 2.01589 2.17117 2.06393 2.04803 2.06169 2.01589 2.04245 2.09811 2.00745 2.01799 2.05956 2.09940 2.04040 2.00989 1.89718 1.97585 1.88821 1.91879 1.91462 1.86836 1.94878 1.88640 1.91662 1.92080 1.93259 1.85582 2.11325 2.12024 2.04969 1.97745 1.88165 1.91216 1.91217 1.91915 1.85705 1.96324 1.88653 1.87714 1.93072 1.91128 1.89289 1.93889 1.92808 1.93764 1.88570 1.88238 1.88928 1.94691 1.92643 1.91890 1.88502 1.89496 1.89026 -0.00733 -2.48290 2.48282 0.00274 -2.77027 -0.63278 1.43485 -1.58415 0.55335 2.62097 3.13302 -0.00350 0.00277 -3.13375 1.66569 -2.49842 -0.48438 -1.48714 0.63193 2.64597 1.56991 -2.57654 -0.53606 -1.56116 0.57559 2.61606 -2.58037 0.00349 -0.00043 2.58343 -3.09075 -0.97572 1.04183 1.02079 3.13582 -1.12982 -1.02932 1.08571 3.10327 0.11734 -3.02934 -1.97758 1.15892 2.25885 -0.88783 1.00882 3.10126 -1.08580 -1.09302 0.99942 3.09555 -3.12815 -1.03571 1.06042 1.01712 3.11286 -1.08608 -1.09449 1.00125 3.08549 3.10334 -1.08410 1.00014 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000014 0.005849 0.001309 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.884130e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 12 12 12 8 4 5 6 8 9 10 5 13 14 15 16 7 17 18 8 19 20 11 21 22 12 23 24 25 26 27 28 29 30 1.2754 1.5065 1.5112 1.4914 1.3918 1.4788 1.484 1.5222 1.0992 1.0944 1.0946 1.0999 1.5372 1.1154 1.1033 1.535 1.1083 1.1076 1.5463 1.1071 1.103 1.5437 1.1065 1.103 1.105 1.1057 1.1045 1.1059 1.1057 1.1031 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 4 5 8 8 9 2 2 5 5 13 2 2 4 4 15 2 2 2 7 7 17 6 6 6 8 8 19 1 1 3 3 3 3 11 11 21 3 3 3 12 12 23 9 9 9 25 25 26 10 10 10 28 28 29 2 2 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 6 6 9 10 10 13 14 13 14 14 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 3 7 7 11 21 22 21 22 22 12 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 115.5292 115.4946 124.4025 118.2616 117.3336 118.1179 115.5136 117.0136 120.2153 115.0235 115.624 118.0006 120.2914 116.9058 115.1568 108.6982 113.2067 108.1905 109.9445 109.6954 107.047 111.662 108.0784 109.8149 110.0588 110.7224 106.33 121.0806 121.4797 117.4391 113.301 107.8097 109.5626 109.5604 109.9529 106.402 112.4832 108.1012 107.5425 110.6217 109.5102 108.454 111.095 110.4706 111.02 108.0388 107.8521 108.2461 111.5534 110.3808 109.9491 107.9997 108.5659 108.302 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D56 D57 D58 D59 D60 D61 D62 6 6 6 6 4 4 4 5 5 5 9 9 10 10 8 8 8 10 10 10 8 8 8 9 9 9 13 13 14 14 2 2 2 17 17 17 18 18 18 6 6 19 19 20 20 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 4 4 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 14 15 16 7 17 18 7 17 18 1 7 1 7 11 21 22 11 21 22 12 23 24 12 23 24 15 16 15 16 8 19 20 8 19 20 8 19 20 1 3 1 3 1 3 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 -0.4126 -142.2669 142.2537 0.1612 -158.7347 -36.2602 82.205 -90.7723 31.7023 150.1675 179.5788 -0.1231 0.1506 -179.5514 95.3708 -143.2138 -27.8152 -85.1961 36.2193 151.6179 90.1212 -147.4468 -30.5364 -89.3478 33.0842 149.9947 -147.8522 0.1973 -0.0359 148.0135 -177.0664 -55.8773 59.7174 58.5061 179.6952 -64.7101 -58.9542 62.235 177.8297 6.6076 -173.6917 -113.4244 66.2763 129.3069 -50.9924 57.7896 177.6761 -62.2263 -62.6373 57.2492 177.3467 -179.2397 -59.3532 60.7443 58.2762 178.354 -62.2248 -62.7224 57.3554 176.7767 177.7957 -62.1265 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.10909999999996 AuxInfo=1/0/N:11,12,9,10,7,6,4,5,8,2,3,1/E:(1,2)(3,4)(7,8)/CRV:9.3,12.1/rA:30O1NNCCCCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;;s2;s2s4;s2;s6;s1s3s7;s3;s3;s9;s10;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.199240 0.000000 2.319120 4.931357 0.000000 5.025755 1.455886 6.177505 0.000000 4.958966 1.455951 5.810905 1.500772 0.000000 2.754287 1.457665 3.812933 2.396090 2.395430 0.000000 2.397784 2.451228 2.482182 3.751340 3.431847 1.527761 0.000000 1.233845 3.813964 1.399123 4.931931 4.687273 2.536323 1.523677 0.000000 3.671827 5.229317 1.461264 6.622308 6.117280 4.441978 2.922110 2.541209 0.000000 2.805698 6.249336 1.457797 7.400054 7.082203 5.004324 3.838040 2.468180 2.464051 0.000000 4.434416 5.624759 2.459869 7.017110 6.201601 4.980781 3.542214 3.357256 1.514678 3.264182 0.000000 3.450738 6.911407 2.457009 8.006322 7.937015 5.671231 4.595097 3.281498 3.269747 1.514713 4.416878 0.000000 4.777467 2.193053 6.297333 1.082432 2.229138 2.527395 4.040013 4.952466 6.961018 7.378665 7.433427 7.927460 0.000000 5.980483 2.157368 7.009167 1.081888 2.223040 3.320497 4.554654 5.819788 7.332832 8.276269 7.760391 8.799754 1.829970 0.000000 5.887033 2.156171 6.463188 2.221882 1.082647 3.319609 4.111064 5.471105 6.557153 7.797236 6.494568 8.694039 3.115341 2.510730 0.000000 4.681913 2.206342 5.702612 2.230732 1.081889 2.548182 3.552075 4.558576 6.155085 6.856593 6.109702 7.833436 2.533172 3.112611 1.823539 0.000000 2.621878 2.156176 4.057978 2.695379 2.455552 1.099002 2.156790 2.731113 4.869200 5.081600 5.214978 5.904507 2.554146 3.755968 3.470724 2.129869 0.000000 2.695445 2.089813 4.072902 2.636306 3.171960 1.099072 2.140052 2.761976 4.855093 5.117459 5.647587 5.512595 2.473720 3.439877 4.127704 3.390643 1.753310 0.000000 3.090815 2.683450 2.743567 4.029015 3.922228 2.147822 1.095960 2.139449 2.841744 4.126429 3.731089 4.609020 4.436480 4.628725 4.471505 4.293506 3.054254 2.448900 0.000000 3.100427 2.694365 2.740926 4.053211 3.322240 2.155610 1.094614 2.143382 2.830264 4.123737 2.968670 5.122692 4.495835 4.844228 3.800200 3.356773 2.528131 3.049080 1.782276 0.000000 4.374024 6.199253 2.094856 7.586408 7.163239 5.400377 3.898636 3.360684 1.095812 2.542831 2.155801 2.970369 7.905621 8.256798 7.597341 7.232099 5.864623 5.686679 3.659399 3.908121 0.000000 3.921304 4.606295 2.103620 6.032518 5.611363 4.046555 2.557234 2.711582 1.092780 3.338856 2.139184 3.916248 6.482950 6.628912 5.976944 5.831950 4.685410 4.450701 2.134021 2.525871 1.753451 0.000000 3.775639 6.971699 2.096556 8.190231 7.721298 5.810267 4.535804 3.313430 2.549091 1.095485 2.966949 2.160393 8.242362 9.064837 8.347969 7.463620 5.860078 6.050884 4.812659 4.595626 2.414429 3.595034 0.000000 2.463858 6.337051 2.090477 7.349368 7.032879 4.985659 4.065697 2.579137 3.334761 1.095844 3.909646 2.137627 7.194959 8.299748 7.828049 6.663789 4.839240 5.078508 4.578940 4.370618 3.589823 4.168518 1.761640 0.000000 4.675085 6.463585 2.745918 7.802512 6.959148 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5.186403 1.094415 8.818969 9.789946 9.678872 8.718636 6.761149 6.441924 5.687025 6.104076 3.795516 4.938197 2.492941 2.468085 4.900846 5.950961 5.819080 1.772026 0.000000 3.025519 6.486004 2.727860 7.459085 7.576379 5.217086 4.363321 3.092791 3.741937 2.166029 5.011709 1.095072 7.290833 8.226036 8.403492 7.516088 5.484506 4.869232 4.348237 5.091235 3.630460 4.165256 3.076210 2.494768 5.074621 5.824722 5.453813 1.767567 1.772765 0.000000 1.7503358 0.4079222 0.3546518 -9.92165 -9.91300 -9.91202 -9.90838 -9.89235 -9.89038 -9.87891 -0.95279 -0.90879 -0.85611 -0.71676 -0.70406 -0.67491 -0.62106 -0.58366 -0.56825 -0.55659 -0.52606 -0.48131 -0.45529 -0.44893 -0.43518 -0.42441 -0.41503 -0.39346 -0.38102 -0.37737 -0.35705 -0.35281 -0.34399 -0.33698 -0.32939 -0.32413 -0.31903 -0.31226 -0.30048 -0.29604 -0.28437 -0.27027 -0.19729 -0.19421 -0.18043 -0.00390 0.06791 0.07942 0.08762 0.08908 0.10028 0.10267 0.10790 0.11290 0.11765 0.11983 0.13024 0.14992 0.15123 0.15581 0.16035 0.16415 0.17557 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0.13471 -0.67072 -0.42370 -0.22966 0.08039 0.20926 0.39634 -0.01094 -0.01982 -0.03314 -0.10760 -0.02609 -0.00768 -0.07732 -0.11502 -0.01883 0.01506 -0.01376 0.03655 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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 1.13243 0.85927 0.96721 0.84818 1.31087 1.05508 1.04457 0.44360 0.24260 0.35552 1.15972 0.83032 0.87481 0.80439 0.87710 1.01374 1.05825 -0.01181 0.20060 0.24815 1.15917 0.83108 0.81911 0.68788 0.95844 0.99791 1.13435 0.04982 0.12415 0.35807 1.17420 0.81430 0.75039 0.57290 0.86454 0.90579 0.91751 0.11990 0.14941 0.16521 1.17421 0.81427 0.75175 0.57514 0.89088 0.91978 0.87409 0.15155 0.17788 0.14111 1.17429 0.81412 0.73623 0.63026 0.82264 0.89264 0.93904 0.03908 0.13313 0.22834 1.17420 0.81408 0.72658 0.62631 0.86753 0.91083 0.92724 0.10769 0.16385 0.20132 1.17451 0.81414 0.78732 0.22842 0.88116 0.85049 0.76762 0.05379 0.06477 0.15096 1.17426 0.81427 0.73607 0.61961 0.96633 0.79519 0.90076 0.18486 0.05123 0.13669 1.17425 0.81428 0.73549 0.60666 0.82115 0.91879 0.92372 0.09199 0.13483 0.15177 1.17421 0.81435 0.72888 0.65930 0.93117 0.89653 0.90233 0.23126 0.15492 0.16692 1.17421 0.81435 0.72859 0.66209 0.92441 0.91031 0.89452 0.21583 0.18565 0.15956 0.51963 0.24894 0.52125 0.23601 0.52180 0.23578 0.51946 0.25167 0.51741 0.27650 0.51691 0.24966 0.51305 0.24705 0.51600 0.25470 0.51958 0.25444 0.52179 0.24396 0.52122 0.26965 0.51372 0.22899 0.51441 0.26576 0.51366 0.26625 0.51509 0.25705 0.51574 0.27923 0.51394 0.26895 0.51233 0.23486 1.3460 2.4475 -0.1732 2.7986 -64.0359 -77.5053 -75.8130 4.7201 -3.7130 2.9557 8.4155 -5.0539 -3.3616 4.7201 -3.7130 2.9557 -4.8075 3.7598 2.4147 -4.8167 -7.7957 8.1819 -0.8333 -1.2258 -5.4809 -5.5699 -3175.7091 -752.1460 -230.8845 -6.8172 47.4563 2.5685 -5.3807 6.5691 -11.0925 -649.9045 -598.6950 -167.6644 -1.4899 -2.5769 3.4649 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 0 152.10909999999996 AuxInfo=1/0/N:11,12,9,10,7,6,4,5,8,2,3,1/E:(1,2)(3,4)(7,8)/CRV:9.3,12.1/rA:30O1NNCCCCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;;s2;s2s4;s2;s6;s1s3s7;s3;s3;s9;s10;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.265037 0.000000 2.323017 4.960223 0.000000 5.239250 1.506537 6.262460 0.000000 5.164896 1.511195 5.672008 1.522222 0.000000 2.793018 1.491353 3.821346 2.535820 2.539286 0.000000 2.455083 2.461061 2.502438 3.819975 3.312895 1.537157 0.000000 1.275385 3.836927 1.391787 5.051763 4.672739 2.541851 1.534995 0.000000 3.697915 5.256547 1.478786 6.652101 5.807037 4.459176 2.938082 2.539607 0.000000 2.761239 6.282926 1.484003 7.505953 7.013053 5.006378 3.869845 2.468862 2.530690 0.000000 4.549984 5.767390 2.527204 7.021033 5.929015 5.088139 3.683056 3.452072 1.546274 3.335316 0.000000 3.433949 6.987618 2.517414 8.266748 7.945396 5.737663 4.655941 3.319014 3.361328 1.543699 4.499193 0.000000 5.067841 2.244734 6.421416 1.099212 2.246200 2.693733 4.145564 5.128044 7.014610 7.526145 7.359167 8.323026 0.000000 6.146538 2.210788 7.143152 1.094371 2.278490 3.428787 4.657513 5.947423 7.460083 8.414750 7.892766 9.073193 1.850293 0.000000 6.036563 2.216406 6.234268 2.279485 1.094562 3.432990 3.930925 5.386142 6.122924 7.645795 6.156593 8.563183 3.169048 2.625061 0.000000 4.935965 2.248161 5.434344 2.245505 1.099908 2.695708 3.343053 4.490214 5.634162 6.689401 5.542574 7.784159 2.519227 3.168341 1.852412 0.000000 2.759509 2.186150 4.066214 2.703467 2.682434 1.115410 2.185566 2.782659 4.849687 5.093144 5.245661 6.008434 2.471173 3.744249 3.717899 2.428959 0.000000 2.679001 2.113915 4.119347 2.955608 3.408962 1.103273 2.173286 2.777454 4.940917 5.135203 5.800333 5.609837 2.974296 3.661517 4.287214 3.687786 1.784059 0.000000 3.135154 2.646023 2.847848 4.137458 3.705822 2.156007 1.108254 2.179766 2.975352 4.232542 3.980052 4.724113 4.658250 4.773581 4.116532 4.009205 3.087586 2.498968 0.000000 3.226023 2.704152 2.753928 3.974721 3.050330 2.178087 1.107649 2.187765 2.776894 4.177247 3.073320 5.185329 4.380061 4.846196 3.504992 2.901312 2.551489 3.089806 1.773531 0.000000 4.370415 6.206000 2.100954 7.641254 6.844348 5.405632 3.889585 3.338887 1.107117 2.617431 2.182423 3.039354 8.021562 8.403417 7.120611 6.723033 5.852770 5.759728 3.742848 3.843734 0.000000 3.939744 4.596402 2.120300 6.053101 5.209137 4.046021 2.527961 2.688515 1.102985 3.409907 2.184387 4.034176 6.559116 6.759112 5.411997 5.221292 4.642909 4.546058 2.241948 2.371422 1.769723 0.000000 3.740404 7.004940 2.108791 8.234014 7.578194 5.804416 4.568960 3.311592 2.607816 1.106511 2.993704 2.193299 8.284556 9.168228 8.134150 7.170677 5.835390 6.068414 4.940065 4.641038 2.516257 3.664412 0.000000 2.371070 6.315068 2.098941 7.383239 7.002147 4.921620 4.058089 2.552623 3.384080 1.102982 3.986107 2.176436 7.243250 8.341813 7.753924 6.583283 4.797592 4.999748 4.629928 4.420603 3.662501 4.204809 1.792650 0.000000 4.763007 6.598981 2.794670 7.791461 6.742831 5.762323 4.422689 3.861818 2.200404 3.107087 1.104958 4.366387 8.010750 8.722385 7.056261 6.237711 5.768881 6.422251 4.839756 3.902773 2.553426 3.107924 2.457595 3.666368 0.000000 5.568562 6.320293 3.474094 7.591661 6.397391 5.845480 4.423624 4.406748 2.193065 4.267616 1.105739 5.262455 8.045507 8.386903 6.443993 6.086932 6.096779 6.590975 4.530950 3.724381 2.509768 2.527110 3.831990 5.016940 1.788932 0.000000 4.393616 5.110705 2.826731 6.239661 5.068262 4.517195 3.293135 3.332579 2.199123 3.822916 1.104519 5.128072 6.549750 7.146759 5.313196 4.577133 4.548441 5.368741 3.795902 2.463020 3.106559 2.543654 3.648533 4.237832 1.785826 1.790922 0.000000 4.161148 7.199572 2.791530 8.576026 8.173724 6.100224 4.870231 3.763680 3.157556 2.204631 4.399900 1.105914 8.765867 9.318638 8.672140 8.101362 6.522591 6.015667 4.717761 5.332229 2.528050 3.723751 2.574535 3.106564 4.385776 4.965796 5.180611 0.000000 4.199832 8.005721 3.468009 9.235634 8.936923 6.700815 5.682093 4.270148 4.290832 2.189613 5.252821 1.105690 9.217766 10.066027 9.589145 8.713091 6.873570 6.539593 5.812909 6.184606 3.877533 5.059840 2.522709 2.534639 4.920662 6.002938 5.919260 1.789222 0.000000 3.002246 6.569346 2.796104 7.794774 7.667833 5.299368 4.428714 3.138685 3.842242 2.182156 5.121290 1.103096 7.812539 8.546508 8.345525 7.598136 5.626995 4.978806 4.447294 5.162778 3.694405 4.294298 3.102735 2.495596 5.137811 5.928516 5.603305 1.793519 1.790361 0.000000 1.6620178 0.4067438 0.3478571 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= 155 155 155 155 155 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 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= 5886 NPrTT= 29226 LenC2= 5457 LenP2D= 18253. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 3.48D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 154 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -537.398540546781 -537.393875602845 0.004664943936 -537.587261975434 -0.193386372589 -537.497268386948 0.089993588486 -537.677367398948 -0.180099012000 -537.699696598742 -0.022329199794 -537.699970321037 -0.000273722295 -537.700096188514 -0.000125867478 -537.700105271709 -0.000009083194 -537.700276394633 -0.000171122924 -537.700276501187 -0.000000106555 -537.700276501710 -0.000000000523 -537.700276573194 -0.000000071484 -537.700276584578 -0.000000011385 -537.700276584671 -0.000000000093 -537.700276584688 -0.000000000017 -537.700276584698 -0.000000000010 -537.700276585 17 5.358884260576e+02 -2.716624932363e+03 9.108756336598e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 939524096 MDV= 864442226 LenX= 864442226 LenY= 864417449 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.29576489e-01 9.62929351e-01 -6.81593190e-02 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 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003836658 -0.048598359 0.024043032 0.026927445 0.005167422 -0.014486920 -0.006499437 -0.005248321 0.001126866 -0.027674129 -0.008384134 -0.002242533 -0.025429554 0.021224454 0.013316658 0.028956209 -0.012621508 -0.011550031 0.001805692 0.000336321 0.001189707 0.003310712 0.043700249 -0.020207150 -0.009736869 -0.000961050 -0.002832820 -0.000607552 -0.008370044 0.008673980 0.003406424 0.010381793 0.005027650 0.005746264 -0.005805131 -0.006726238 0.000114340 -0.009379743 0.004016106 -0.006421141 -0.001547704 -0.006457564 -0.004006645 0.008256250 0.001635447 0.004605091 -0.002243264 0.009155930 -0.002165833 -0.002474812 0.008116062 0.000908997 -0.003987095 -0.002575500 -0.002699484 0.005206559 -0.006052950 -0.001497491 0.009339200 -0.000409658 0.005796532 -0.001234659 -0.003004819 -0.004513500 0.000434629 -0.006124488 0.003736641 0.006098578 0.001652254 -0.003179550 -0.002697404 0.004653435 0.004990297 -0.000312382 0.004769860 0.000995046 0.007655720 -0.001956125 -0.005965279 -0.000176834 0.002241884 0.002676819 0.003798363 -0.006279250 0.006639477 -0.003801218 0.001139774 -0.004056182 -0.003755874 0.000147400 0.048598359 0.011165165 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -537.716325356308 -537.716353271020 -0.000027914712 -537.716353367765 -0.000000096745 -537.716353414380 -0.000000046615 -537.716353446755 -0.000000032375 -537.716353454612 -0.000000007857 -537.716353454734 -0.000000000123 -537.716353454755 -0.000000000020 -537.716353454763 -0.000000000008 -537.716353455 9 5.350084083154e+02 -2.696356601420e+03 9.013485652839e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 939524096 MDV= 864442226 LenX= 864442226 LenY= 864417449 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= 12246 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 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 -18.718528 -14.023664 -13.995699 -9.988042 -9.942450 -9.927133 -9.920211 -9.919253 -9.914834 -9.901553 -9.898528 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137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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 -18.71853 -14.02366 -13.99570 -9.98804 -9.94245 -9.92713 -9.92021 -9.91925 -9.91483 -9.90155 -9.89853 -9.88466 -0.93254 -0.87374 -0.84625 -0.71220 -0.69844 -0.67152 -0.61775 -0.58383 -0.56665 -0.55003 -0.52008 -0.47696 -0.45245 -0.44320 -0.43092 -0.42009 -0.40731 -0.38913 -0.37887 -0.37539 -0.35610 -0.35305 -0.33936 -0.33048 -0.32804 -0.32616 -0.31844 -0.31097 -0.30126 -0.29002 -0.28241 -0.26990 -0.19696 -0.19116 -0.18022 -0.01308 0.06037 0.07389 0.07630 0.08438 0.09382 0.09691 0.09984 0.10461 0.11011 0.11750 0.12640 0.14142 0.14722 0.15173 0.15460 0.15932 0.16745 0.17453 0.17919 0.18107 0.19139 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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 1.13251 0.85922 0.96912 0.86856 1.31073 1.02788 1.04083 0.45889 0.24768 0.38022 1.15984 0.83030 0.87508 0.83197 0.86363 0.92905 1.10124 0.02726 0.14678 0.32876 1.15922 0.83106 0.82072 0.70225 0.95815 0.97234 1.14085 0.06450 0.10321 0.37987 1.17430 0.81434 0.74865 0.59494 0.84206 0.89058 0.91022 0.12441 0.12445 0.18764 1.17430 0.81434 0.74860 0.59606 0.88139 0.87322 0.88730 0.16546 0.11721 0.16745 1.17437 0.81416 0.73652 0.64548 0.80051 0.89813 0.92272 0.04270 0.13667 0.24552 1.17424 0.81413 0.72455 0.64636 0.85974 0.90370 0.92343 0.10944 0.15666 0.20068 1.17457 0.81415 0.78752 0.25218 0.87516 0.84315 0.75298 0.04573 0.04313 0.16260 1.17432 0.81430 0.73356 0.64050 0.96286 0.77614 0.89516 0.18662 0.05156 0.13994 1.17432 0.81428 0.73477 0.62296 0.80452 0.91758 0.90925 0.08416 0.14005 0.14633 1.17426 0.81438 0.72737 0.67298 0.92464 0.88957 0.88984 0.23130 0.16186 0.16264 1.17426 0.81438 0.72701 0.67594 0.91262 0.90901 0.88369 0.20578 0.19850 0.16070 0.51241 0.27077 0.51517 0.24722 0.51527 0.24873 0.51229 0.27443 0.51087 0.29950 0.51282 0.23103 0.50653 0.24598 0.51128 0.26092 0.51496 0.26449 0.51737 0.24386 0.51676 0.28303 0.50877 0.23248 0.51016 0.27055 0.50882 0.27283 0.51048 0.26723 0.51098 0.28609 0.50918 0.27549 0.50873 0.23909 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 N N C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.295643 -0.093910 -0.132160 -0.411601 -0.425323 -0.416792 -0.512926 0.248832 -0.374945 -0.348229 -0.648851 -0.661893 0.216826 0.237616 0.236005 0.213280 0.189626 0.256149 0.247487 0.227793 0.220553 0.238764 0.200214 0.258747 0.219293 0.218350 0.222293 0.202937 0.215329 0.252178 0.00000 5.19585286e-01 1.33561424e+00 1.17416191e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3207 3.3948 0.2984 3.6548 -64.7949 -77.7242 -76.5030 3.6360 -4.3889 1.5671 8.2125 -4.7168 -3.4957 3.6360 -4.3889 1.5671 -4.2104 18.2914 9.4713 -7.3597 -4.2224 13.0247 2.4069 0.8423 -3.9916 -0.5509 -3186.0213 -805.1539 -228.9014 14.5193 30.6509 11.6973 -21.3204 -5.1400 -27.7743 -657.8700 -615.6678 -171.1061 -21.8280 -1.6981 6.2027 0 -537.7163535 3.775E-9 1.993E-5 6.1057859,-3.5068523,-2.5989336,2.7032558,-3.2630713,1.1650722 C01 [X(C9H18N2O1)] 0.5195853 1.3356142 0.1174162 @ -0.000006266 -0.000052316 0.000000001 0.000043611 -0.000012393 -0.000046872 -0.000011870 0.000018421 0.000029239 -0.000048124 0.000032819 0.000030403 -0.000023401 0.000026699 0.000029790 0.000041751 -0.000017270 -0.000003782 0.000011819 -0.000034993 0.000036933 0.000018582 0.000073579 -0.000060568 -0.000014026 0.000002349 -0.000007053 0.000009424 -0.000031449 0.000021665 0.000010821 0.000013726 0.000015615 -0.000005089 -0.000015428 -0.000034222 -0.000001761 0.000011002 -0.000002156 0.000000643 0.000000382 0.000004447 -0.000011274 -0.000008397 0.000011129 -0.000012071 -0.000007484 0.000007840 0.000010111 0.000015870 -0.000004339 0.000004621 0.000007556 0.000002100 0.000001078 -0.000003900 -0.000002946 -0.000015635 -0.000000668 -0.000009249 -0.000001797 0.000001992 -0.000004857 0.000007784 -0.000004460 0.000003904 -0.000006685 0.000000974 -0.000025439 0.000005875 0.000003253 0.000001787 -0.000002060 -0.000007394 -0.000008390 -0.000000798 -0.000009265 0.000001062 0.000006574 -0.000005543 -0.000000165 -0.000004828 -0.000000357 0.000010068 -0.000006980 -0.000002843 -0.000000743 -0.000000031 0.000005541 0.000004797 152.10909999999996 AuxInfo=1/0/N:11,12,9,10,7,6,4,5,8,2,3,1/E:(1,2)(3,4)(7,8)/CRV:9.3,12.1/rA:30O1NNCCCCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;;s2;s2s4;s2;s6;s1s3s7;s3;s3;s9;s10;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000057556 EM64L-G09RevD.01 23-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C9H18N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 152.10909999999996 0 1 AuxInfo=1/0/N:11,12,9,10,7,6,4,5,8,2,3,1/E:(1,2)(3,4)(7,8)/CRV:9.3,12.1/rA:30O1NNCCCCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;;s2;s2s4;s2;s6;s1s3s7;s3;s3;s9;s10;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24385.inp" -scrdir="/scratch/" chk=000057556-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000057556 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 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 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| 0.000184 0.000050 0.043939 0.014756 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.899683e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 722.2832666320 156 360 156 47 47 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 0 152.10909999999996 AuxInfo=1/0/N:11,12,9,10,7,6,4,5,8,2,3,1/E:(1,2)(3,4)(7,8)/CRV:9.3,12.1/rA:30O1NNCCCCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;;s2;s2s4;s2;s6;s1s3s7;s3;s3;s9;s10;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.265037 0.000000 2.323017 4.960223 0.000000 5.239250 1.506537 6.262460 0.000000 5.164896 1.511195 5.672007 1.522223 0.000000 2.793017 1.491353 3.821345 2.535820 2.539286 0.000000 2.455084 2.461060 2.502438 3.819975 3.312894 1.537156 0.000000 1.275385 3.836927 1.391787 5.051763 4.672738 2.541851 1.534995 0.000000 3.697915 5.256547 1.478786 6.652101 5.807037 4.459176 2.938082 2.539608 0.000000 2.761239 6.282926 1.484003 7.505952 7.013053 5.006378 3.869845 2.468862 2.530690 0.000000 4.549984 5.767390 2.527205 7.021033 5.929014 5.088139 3.683057 3.452073 1.546275 3.335316 0.000000 3.433949 6.987618 2.517414 8.266748 7.945396 5.737662 4.655941 3.319013 3.361327 1.543700 4.499193 0.000000 5.067841 2.244734 6.421416 1.099212 2.246201 2.693734 4.145563 5.128044 7.014611 7.526145 7.359167 8.323025 0.000000 6.146539 2.210789 7.143152 1.094371 2.278490 3.428787 4.657513 5.947423 7.460084 8.414750 7.892766 9.073193 1.850293 0.000000 6.036564 2.216406 6.234268 2.279485 1.094562 3.432991 3.930925 5.386142 6.122925 7.645794 6.156594 8.563183 3.169049 2.625061 0.000000 4.935964 2.248161 5.434343 2.245505 1.099908 2.695708 3.343052 4.490214 5.634162 6.689400 5.542574 7.784159 2.519228 3.168341 1.852412 0.000000 2.759509 2.186150 4.066214 2.703467 2.682434 1.115410 2.185566 2.782659 4.849687 5.093144 5.245661 6.008434 2.471173 3.744249 3.717899 2.428959 0.000000 2.679002 2.113915 4.119347 2.955607 3.408962 1.103273 2.173286 2.777454 4.940918 5.135203 5.800334 5.609837 2.974296 3.661517 4.287215 3.687786 1.784059 0.000000 3.135154 2.646023 2.847848 4.137458 3.705821 2.156007 1.108253 2.179766 2.975352 4.232542 3.980052 4.724113 4.658251 4.773581 4.116532 4.009204 3.087586 2.498968 0.000000 3.226023 2.704152 2.753928 3.974721 3.050329 2.178087 1.107649 2.187765 2.776894 4.177247 3.073320 5.185329 4.380062 4.846197 3.504992 2.901311 2.551489 3.089807 1.773531 0.000000 4.370415 6.206000 2.100954 7.641254 6.844347 5.405632 3.889586 3.338887 1.107117 2.617431 2.182423 3.039353 8.021562 8.403418 7.120611 6.723033 5.852770 5.759728 3.742848 3.843734 0.000000 3.939744 4.596402 2.120300 6.053101 5.209136 4.046020 2.527961 2.688515 1.102985 3.409907 2.184388 4.034176 6.559116 6.759112 5.411997 5.221291 4.642909 4.546058 2.241948 2.371421 1.769723 0.000000 3.740404 7.004941 2.108791 8.234014 7.578194 5.804416 4.568960 3.311593 2.607816 1.106510 2.993705 2.193299 8.284556 9.168228 8.134150 7.170677 5.835390 6.068414 4.940065 4.641038 2.516256 3.664412 0.000000 2.371070 6.315068 2.098942 7.383239 7.002146 4.921619 4.058090 2.552624 3.384080 1.102982 3.986107 2.176437 7.243250 8.341813 7.753924 6.583283 4.797592 4.999749 4.629929 4.420603 3.662500 4.204809 1.792650 0.000000 4.763007 6.598981 2.794670 7.791461 6.742830 5.762322 4.422690 3.861818 2.200403 3.107086 1.104957 4.366387 8.010750 8.722384 7.056261 6.237711 5.768881 6.422252 4.839755 3.902772 2.553425 3.107923 2.457595 3.666369 0.000000 5.568562 6.320293 3.474095 7.591661 6.397391 5.845480 4.423624 4.406749 2.193065 4.267615 1.105739 5.262455 8.045507 8.386903 6.443993 6.086931 6.096778 6.590975 4.530950 3.724380 2.509768 2.527109 3.831991 5.016941 1.788932 0.000000 4.393615 5.110705 2.826730 6.239661 5.068262 4.517195 3.293135 3.332579 2.199123 3.822915 1.104518 5.128071 6.549751 7.146759 5.313197 4.577133 4.548440 5.368741 3.795901 2.463019 3.106559 2.543653 3.648533 4.237832 1.785825 1.790922 0.000000 4.161147 7.199572 2.791530 8.576026 8.173723 6.100223 4.870231 3.763680 3.157555 2.204631 4.399900 1.105914 8.765867 9.318638 8.672139 8.101361 6.522591 6.015667 4.717761 5.332229 2.528050 3.723751 2.574534 3.106563 4.385776 4.965795 5.180610 0.000000 4.199832 8.005720 3.468009 9.235633 8.936923 6.700815 5.682093 4.270148 4.290831 2.189614 5.252821 1.105690 9.217766 10.066027 9.589145 8.713091 6.873570 6.539593 5.812909 6.184606 3.877533 5.059840 2.522709 2.534639 4.920662 6.002938 5.919260 1.789222 0.000000 3.002246 6.569346 2.796104 7.794774 7.667832 5.299367 4.428714 3.138684 3.842241 2.182156 5.121290 1.103096 7.812539 8.546508 8.345525 7.598136 5.626994 4.978806 4.447293 5.162778 3.694404 4.294298 3.102735 2.495596 5.137810 5.928516 5.603304 1.793519 1.790361 0.000000 C9H18N2O 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 0 152.10909999999996 AuxInfo=1/0/N:11,12,9,10,7,6,4,5,8,2,3,1/E:(1,2)(3,4)(7,8)/CRV:9.3,12.1/rA:30O1NNCCCCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;;s2;s2s4;s2;s6;s1s3s7;s3;s3;s9;s10;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6620176 0.4067438 0.3478571 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= 5886 NPrTT= 29226 LenC2= 5457 LenP2D= 18253. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 3.48D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 154 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -537.428350690728 -537.372656521665 0.055694169063 -537.588499527240 -0.215843005575 -537.594580350250 -0.006080823010 -537.681102703838 -0.086522353588 -537.715647297530 -0.034544593692 -537.716209058466 -0.000561760936 -537.716280382088 -0.000071323621 -537.716282625210 -0.000002243122 -537.716354231474 -0.000071606264 -537.716354077226 0.000000154248 -537.716354375998 -0.000000298773 -537.716354417019 -0.000000041020 -537.716354427873 -0.000000010855 -537.716354428297 -0.000000000423 -537.716354428329 -0.000000000033 -537.716354428325 0.000000000004 -537.716354428 17 5.350084043413e+02 -2.696356697106e+03 9.013486717044e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017003. IVT= 93754 IEndB= 93754 NGot= 939524096 MDV= 864441962 LenX= 864441962 LenY= 864417185 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= 12246 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= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76932013. 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= 12246 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= 5.51D-15 1.08D-09 XBig12= 1.31D+02 4.91D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 5.51D-15 1.08D-09 XBig12= 3.74D+01 1.82D+00. 90 vectors produced by pass 2 Test12= 5.51D-15 1.08D-09 XBig12= 7.40D-02 2.93D-02. 90 vectors produced by pass 3 Test12= 5.51D-15 1.08D-09 XBig12= 1.99D-05 3.81D-04. 40 vectors produced by pass 4 Test12= 5.51D-15 1.08D-09 XBig12= 8.75D-10 2.32D-06. 3 vectors produced by pass 5 Test12= 5.51D-15 1.08D-09 XBig12= 3.95D-14 1.76D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 403 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 139.798 -3.190 115.490 -0.985 2.813 87.275 190.863 -16.145 202.745 -3.780 15.618 150.312 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1201.500S 2017-05-23T17:30:47.000+02:00 -18.71853 -14.02364 -13.99570 -9.98804 -9.94245 -9.92713 -9.92021 -9.91925 -9.91483 -9.90155 -9.89853 -9.88466 -0.93254 -0.87374 -0.84624 -0.71220 -0.69844 -0.67152 -0.61775 -0.58383 -0.56665 -0.55004 -0.52008 -0.47696 -0.45244 -0.44320 -0.43091 -0.42008 -0.40731 -0.38913 -0.37887 -0.37539 -0.35610 -0.35305 -0.33936 -0.33048 -0.32804 -0.32616 -0.31844 -0.31097 -0.30126 -0.29002 -0.28241 -0.26990 -0.19695 -0.19116 -0.18022 -0.01308 0.06037 0.07388 0.07631 0.08438 0.09383 0.09690 0.09984 0.10462 0.11014 0.11750 0.12640 0.14142 0.14722 0.15174 0.15460 0.15931 0.16745 0.17453 0.17919 0.18107 0.19139 0.20374 0.20858 0.21105 0.22735 0.22926 0.23542 0.24171 0.24487 0.25427 0.26501 0.26977 0.27991 0.29029 0.29506 0.30898 0.31234 0.32039 0.33197 0.33818 0.34336 0.35894 0.37015 0.38602 0.39491 0.40423 0.41293 0.42007 0.43565 0.45112 0.46617 0.47881 0.49775 0.51229 0.52585 0.54798 0.56463 0.58399 0.66283 0.68105 0.70221 0.75348 0.78765 0.82230 0.83227 0.85458 0.87726 0.89016 0.89848 0.90227 0.92702 0.94415 0.95286 0.96828 0.96971 1.03987 1.04309 1.05690 1.06553 1.08778 1.09889 1.10339 1.11668 1.13496 1.14905 1.17382 1.17722 1.21741 1.22276 1.24479 1.28450 1.37096 1.42952 1.48195 1.53536 1.71298 22.42110 22.47824 22.50748 22.53273 22.57963 22.59859 22.61515 22.64356 22.67884 31.50734 31.53098 41.57691 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 N N C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.295636 -0.093898 -0.132159 -0.411606 -0.425386 -0.416731 -0.513001 0.248939 -0.375101 -0.348301 -0.648868 -0.661868 0.216838 0.237624 0.236014 0.213305 0.189609 0.256128 0.247494 0.227803 0.220595 0.238799 0.200217 0.258762 0.219299 0.218368 0.222302 0.202944 0.215341 0.252175 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N N C C C C C C C C C -0.295636 -0.093898 -0.132159 0.042856 0.023933 0.029005 -0.037705 0.248939 0.084293 0.110679 0.011101 0.008593 0.00000 -5.15581130e-01 1.34222215e+00 -1.70078689e-02 1.39797783e+02 -3.18961300e+00 1.15490274e+02 -9.85038374e-01 2.81275081e+00 8.72747977e+01 -14.8503 -0.0007 -0.0005 -0.0001 2.6862 8.3103 35.1259 38.2247 57.2561 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 34.9871 38.1759 56.9618 72.8321 91.4053 109.5451 129.1784 158.2673 202.5000 221.9638 257.2600 265.8234 313.0827 357.4870 373.3082 420.2203 463.5969 512.0215 571.3786 593.2249 695.8980 760.0632 777.0886 785.9921 792.0423 824.1939 832.1830 907.4637 941.2137 971.5440 986.2267 1019.6875 1048.3904 1061.2449 1070.5809 1077.1571 1078.7771 1087.0938 1097.0394 1118.6712 1137.2438 1147.9301 1189.5501 1215.2460 1243.6584 1258.8880 1275.6417 1293.6576 1304.3831 1342.4140 1358.0870 1363.3266 1383.9480 1388.2614 1417.1964 1444.9163 1452.1896 1457.5284 1465.9506 1466.7537 1468.5349 1476.3739 1477.4627 1482.8913 1493.6489 1579.4273 2913.4732 2980.3408 2982.4486 2982.8702 2996.8388 3003.8727 3031.1388 3048.4235 3060.7765 3061.4792 3066.1860 3070.3715 3082.3997 3083.3282 3090.2406 3101.5783 3160.4436 3178.3141 2.8181 3.2978 3.0083 3.0312 3.2045 3.6688 2.6106 2.2683 1.1259 1.2051 3.8008 2.1108 2.7191 2.9442 2.2356 2.7134 3.1873 3.0044 3.2365 3.2476 3.6674 2.1946 1.1519 1.6985 1.2934 1.3747 2.7730 2.3887 2.1681 1.1807 1.9956 2.7340 1.7887 1.2869 2.0852 1.3919 1.7754 2.5654 1.7663 1.6301 1.5240 1.8484 1.3348 2.8486 1.5905 2.7345 1.3074 1.2512 1.3758 1.2575 1.2919 1.4460 1.2191 1.2121 2.4603 1.1021 1.0938 1.1213 1.0627 1.0876 1.0432 1.1514 1.0619 1.0575 1.1112 6.2378 1.0705 1.0594 1.0361 1.0356 1.0653 1.0636 1.0976 1.0518 1.0609 1.0970 1.0993 1.0928 1.0990 1.0988 1.1016 1.1018 1.1142 1.1153 0.0020 0.0028 0.0058 0.0095 0.0158 0.0259 0.0257 0.0335 0.0272 0.0350 0.1482 0.0879 0.1570 0.2217 0.1836 0.2823 0.4036 0.4641 0.6226 0.6734 1.0464 0.7470 0.4098 0.6182 0.4781 0.5502 1.1315 1.1589 1.1316 0.6566 1.1436 1.6749 1.1583 0.8539 1.4081 0.9515 1.2173 1.7862 1.2524 1.2019 1.1613 1.4351 1.1128 2.4787 1.4494 2.5533 1.2535 1.2337 1.3792 1.3351 1.4039 1.5835 1.3757 1.3763 2.9114 1.3557 1.3590 1.4034 1.3455 1.3786 1.3256 1.4787 1.3657 1.3701 1.4607 9.1682 5.3538 5.5440 5.4297 5.4287 5.6373 5.6544 5.9415 5.7590 5.8557 6.0581 6.0893 6.0695 6.1523 6.1545 6.1981 6.2446 6.5568 6.6379 1.4162 1.6389 1.6871 0.8615 0.5893 3.9054 2.9501 3.8039 0.2684 1.5274 0.5223 0.1320 1.3638 14.5098 2.3940 2.7285 8.8623 4.2319 7.2055 5.1530 7.1040 2.1154 2.8402 14.2581 10.5037 3.6329 10.0633 4.2495 7.5279 4.5020 33.8241 8.7111 6.4792 5.2758 14.2811 9.5408 12.3436 4.2221 18.0433 4.6483 21.7452 22.2270 1.5976 27.4858 54.1987 6.8113 31.1925 2.7736 33.8511 8.0644 8.8123 19.7958 14.6014 28.2002 122.3753 22.9463 13.8907 19.1665 2.7041 3.5285 15.3021 8.8258 9.1754 11.5808 10.1090 246.4779 50.9393 19.7873 26.3715 22.5291 38.4193 38.9798 6.7798 30.6456 36.6999 1.4353 10.6525 25.1215 42.2822 44.6022 44.8925 31.2203 2.6113 45.3515 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.03 -0.01 -0.04 -0.01 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