Gaussian 09 GINC-KIMIK2031 CBGUSER 000223035 EM64L-G09RevD.01 3-Dec-2017 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 254.17609999999985 0 1 AuxInfo=1/0/N:18,19,14,15,16,17,10,11,12,13,8,5,6,7,9,20,4,1,2,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,20.1/rA:33O1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s4;s5s7;s1s4s6;s5;s5;s6;s6;s10;s11;s12;s13;s14s15;s16s17;s2s3s7;s8;s4;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8936.inp" -scrdir="/scratch/" chk=000223035.chk nprocshared=4 mem=7GB #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 000223035 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R31 R32 R33 R34 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 9 20 33 20 7 9 22 8 10 11 9 12 13 8 20 21 14 23 15 24 16 25 17 26 18 27 18 28 19 29 19 30 31 32 1.2119 1.3743 0.9982 1.2035 1.4238 1.4186 1.0223 1.4704 1.4056 1.4039 1.4956 1.4009 1.401 1.347 1.5061 1.0941 1.3965 1.0882 1.3971 1.0924 1.3979 1.0914 1.3974 1.0905 1.3992 1.0889 1.3982 1.089 1.3989 1.0897 1.3995 1.0895 1.0882 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 7 7 9 8 8 10 9 9 12 4 4 8 5 5 7 1 1 4 5 5 14 5 5 15 6 6 16 6 6 17 10 10 18 11 11 18 12 12 19 13 13 19 14 14 15 16 16 17 2 2 3 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 33 9 22 22 10 11 11 12 13 13 8 20 20 7 21 21 4 6 6 14 23 23 15 24 24 16 25 25 17 26 26 18 27 27 18 28 28 19 29 29 19 30 30 15 31 31 17 32 32 3 7 7 112.0068 124.5542 116.0539 119.314 119.2339 120.939 119.8066 118.862 120.4315 120.6714 121.3719 116.4397 122.1305 124.85 114.0837 121.0658 121.3838 125.6435 112.9714 119.8884 120.0683 120.0394 119.9258 119.8322 120.2419 119.4776 120.1344 120.386 119.4849 120.3285 120.1809 120.2391 119.8353 119.9255 120.2355 119.7699 119.9946 120.0813 119.8447 120.0729 120.0805 119.8954 120.0234 119.9031 120.017 120.0799 120.2006 119.9114 119.8874 121.49 109.6544 128.7159 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 33 33 9 9 22 22 7 7 22 22 10 10 11 11 8 8 11 11 8 8 10 10 12 12 13 13 9 9 13 13 9 9 12 12 4 4 20 20 4 4 8 8 5 5 23 23 5 5 24 24 6 6 25 25 6 6 26 26 10 10 27 27 11 11 28 28 12 12 29 29 13 13 30 30 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 8 8 8 8 20 20 20 20 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 3 7 8 20 8 20 1 6 1 6 7 21 7 21 14 23 14 23 15 24 15 24 1 4 1 4 16 25 16 25 17 26 17 26 5 21 5 21 2 3 2 3 18 27 18 27 18 28 18 28 19 29 19 29 19 30 19 30 15 31 15 31 14 31 14 31 17 32 17 32 16 32 16 32 8.3403 -175.6016 173.3288 -9.3812 -3.4293 173.8606 -0.1283 -179.7312 176.5314 -3.0715 -127.1081 52.6196 54.5408 -125.7315 -178.7897 1.9287 -0.4195 -179.7011 178.4746 -1.5808 0.1328 -179.9226 -62.9989 116.584 114.8607 -65.5564 178.5894 -0.8891 0.7352 -178.7434 -178.3236 0.8006 -0.5031 178.6211 -179.9674 0.3228 2.8982 -176.8116 96.3271 -87.9816 -86.4053 89.286 0.4501 -179.471 179.7319 -0.1892 0.125 -179.9614 -179.8194 0.0943 -0.4438 179.9452 179.0334 -0.5776 -0.0207 179.6816 -179.1462 0.5561 -0.1926 179.9053 179.7285 -0.1736 -0.0963 179.8057 179.9903 -0.1077 -0.0731 -179.7769 179.537 -0.1668 0.3075 -179.9887 -179.3944 0.3094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 198 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 33 33 33 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= 10731 NPrTT= 55737 LenC2= 9051 LenP2D= 29221. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 9.69D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 50 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00248 0.00387 0.00587 0.01394 0.01510 0.01592 0.01784 0.01878 0.02000 0.02054 0.02077 0.02083 0.02092 0.02099 0.02103 0.02106 0.02109 0.02111 0.02113 0.02121 0.02121 0.02143 0.02162 0.02242 0.02440 0.02952 0.03624 0.04147 0.05453 0.06638 0.14011 0.14905 0.15440 0.15857 0.15968 0.15997 0.15998 0.16001 0.16018 0.16032 0.16042 0.16072 0.16182 0.20848 0.21711 0.21998 0.22003 0.22071 0.22404 0.23362 0.23525 0.23810 0.24211 0.25427 0.25917 0.26425 0.28548 0.31915 0.33399 0.34411 0.34736 0.34786 0.34824 0.34831 0.34871 0.34919 0.34935 0.34990 0.35028 0.35459 0.35836 0.37725 0.40820 0.41580 0.41646 0.42203 0.42856 0.44116 0.45193 0.45354 0.45511 0.45871 0.45957 0.46946 0.47332 0.48003 0.48538 0.52100 0.53923 0.65496 0.74511 0.81751 1.04942 RFO step: Lambda=-1.47845492D-07. 1 2 3 0.00204502 0.00000174 0.00000000 0.00000100 0.00000024 0.00000024 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 R31 R32 R33 R34 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 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 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2.39653 2.64700 1.87949 2.36740 2.69550 2.64693 1.93045 2.77916 2.70366 2.69903 2.83755 2.68104 2.68383 2.60553 2.82793 2.08433 2.66033 2.07441 2.66458 2.06367 2.66382 2.06915 2.66883 2.07269 2.67351 2.07024 2.67352 2.07069 2.67515 2.06984 2.67237 2.07006 2.07056 2.07037 1.89269 2.15205 2.05730 2.06598 2.02377 2.20141 2.05763 2.05319 2.14583 2.08384 2.06626 2.00780 2.20564 2.35024 1.95794 1.97276 2.11840 2.14453 2.02013 2.12073 2.07889 2.08351 2.09989 2.08732 2.09551 2.09986 2.06451 2.11879 2.09774 2.10473 2.07935 2.09207 2.09278 2.09832 2.11218 2.07996 2.09095 2.09644 2.09221 2.09454 2.09640 2.09162 2.09507 2.08352 2.09923 2.10035 2.09186 2.09639 2.09487 2.12504 1.93626 2.22037 0.15046 -3.04623 -2.52038 0.70498 0.48454 -2.57329 0.08286 -3.07521 -2.92142 0.20369 2.81399 -0.24847 -0.35789 2.86284 -3.14153 -0.01140 0.02774 -3.12532 -3.13631 -0.02745 -0.02553 3.08333 0.41239 -2.71246 -2.70169 0.45666 -3.13701 -0.00320 -0.02192 3.11189 3.13165 0.04673 0.01804 -3.06688 -3.00832 0.05364 0.03898 3.10094 0.67177 -2.52867 -2.37828 0.70447 -0.01157 3.13444 3.14151 0.00434 0.00761 3.13459 -3.10110 0.02588 0.00859 -3.13569 -3.12497 0.01394 -0.00084 -3.12792 3.08490 -0.04218 -0.00724 -3.13496 3.12992 0.00220 0.00921 3.13692 -3.11768 0.01003 0.00878 3.13834 -3.13012 -0.00056 -0.01264 3.14097 3.11441 -0.01516 -0.00009 -0.00005 0.00000 0.00010 0.00005 0.00001 0.00001 -0.00001 0.00001 0.00004 0.00004 0.00001 0.00002 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00003 0.00001 -0.00004 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00002 0.00000 0.00006 0.00001 0.00001 0.00000 -0.00001 0.00005 -0.00003 -0.00001 -0.00003 0.00004 -0.00001 0.00001 -0.00001 0.00000 -0.00005 0.00006 0.00000 0.00007 -0.00003 -0.00004 0.00007 0.00002 -0.00009 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00003 0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00003 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00004 0.00001 -0.00001 0.00010 0.00000 0.00003 0.00001 0.00001 0.00003 0.00001 -0.00002 0.00003 0.00002 0.00003 0.00001 0.00001 0.00000 -0.00002 -0.00003 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00005 0.00008 0.00010 -0.00015 -0.00003 0.00004 -0.00002 0.00027 -0.00034 0.00007 -0.00013 0.00006 0.00009 0.00023 -0.00007 -0.00013 0.00013 0.00016 -0.00029 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00006 0.00011 -0.00006 -0.00003 -0.00025 0.00029 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00003 -0.00004 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00005 0.00002 -0.00003 -0.00002 0.00006 0.00004 0.00019 0.00092 0.00069 0.00111 0.00088 0.00000 -0.00006 -0.00021 -0.00027 0.00124 0.00059 0.00099 0.00034 -0.00022 -0.00022 0.00001 0.00001 0.00029 0.00032 0.00004 0.00006 0.00032 0.00039 0.00035 0.00041 0.00004 0.00015 0.00001 0.00012 -0.00012 -0.00031 -0.00009 -0.00028 -0.00082 -0.00016 -0.00056 0.00010 -0.00080 -0.00065 -0.00105 -0.00089 -0.00003 -0.00002 -0.00003 -0.00002 -0.00006 0.00002 -0.00009 -0.00001 0.00006 0.00004 -0.00006 -0.00008 0.00011 -0.00001 0.00028 0.00016 0.00001 0.00002 0.00000 0.00001 0.00004 0.00002 -0.00004 -0.00005 -0.00005 -0.00006 -0.00002 -0.00004 -0.00004 -0.00002 0.00008 0.00009 -0.00005 -0.00008 -0.00002 0.00010 0.00008 -0.00001 -0.00001 -0.00011 0.00003 0.00003 0.00009 -0.00001 0.00003 0.00001 -0.00017 0.00003 -0.00002 0.00002 0.00000 0.00008 0.00004 0.00002 -0.00008 0.00001 0.00004 0.00001 0.00004 0.00001 -0.00005 0.00001 0.00008 0.00001 0.00001 0.00000 -0.00012 -0.00001 -0.00007 0.00017 -0.00002 -0.00001 0.00003 -0.00013 0.00015 -0.00004 -0.00007 0.00007 0.00003 0.00014 -0.00003 -0.00010 0.00011 -0.00008 -0.00003 0.00000 0.00000 0.00000 -0.00004 -0.00010 0.00015 0.00004 0.00001 -0.00005 0.00001 0.00010 -0.00009 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00003 -0.00005 0.00008 0.00002 0.00003 -0.00005 0.00000 -0.00002 0.00003 -0.00001 0.00007 -0.00006 0.00000 0.00009 -0.00008 -0.00023 0.00004 0.00068 0.00041 0.00151 0.00124 -0.00001 -0.00007 -0.00082 -0.00088 0.00024 0.00004 0.00025 0.00005 0.00005 0.00015 0.00004 0.00014 -0.00027 0.00018 -0.00026 0.00019 -0.00014 -0.00008 0.00015 0.00021 0.00002 0.00029 -0.00026 0.00001 -0.00013 -0.00045 0.00017 -0.00015 -0.00008 0.00012 0.00022 0.00042 -0.00077 -0.00047 -0.00105 -0.00075 0.00019 0.00010 0.00009 0.00000 0.00025 0.00034 -0.00020 -0.00011 0.00019 0.00025 -0.00009 -0.00003 0.00000 -0.00010 0.00032 0.00022 -0.00020 -0.00023 -0.00012 -0.00014 -0.00002 0.00001 -0.00010 -0.00008 -0.00002 -0.00010 -0.00008 -0.00016 -0.00007 0.00001 0.00003 0.00011 -0.00007 -0.00005 -0.00001 0.00009 0.00018 -0.00001 0.00001 -0.00010 0.00004 0.00006 0.00010 -0.00003 0.00006 0.00003 -0.00014 0.00004 -0.00002 0.00003 -0.00001 0.00005 0.00007 0.00002 -0.00008 0.00002 0.00004 0.00001 0.00005 0.00001 -0.00003 0.00001 0.00009 0.00001 0.00001 0.00001 -0.00007 0.00007 0.00003 0.00002 -0.00005 0.00003 0.00001 0.00015 -0.00019 0.00003 -0.00020 0.00013 0.00011 0.00037 -0.00010 -0.00022 0.00024 0.00008 -0.00032 0.00001 -0.00001 -0.00001 -0.00003 -0.00010 0.00014 -0.00001 0.00012 -0.00011 -0.00002 -0.00016 0.00020 -0.00002 0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00002 -0.00002 0.00004 0.00000 0.00005 -0.00005 0.00000 -0.00002 0.00002 0.00002 0.00002 -0.00004 -0.00003 0.00007 -0.00002 -0.00019 0.00023 0.00160 0.00110 0.00262 0.00212 0.00000 -0.00013 -0.00103 -0.00116 0.00148 0.00063 0.00124 0.00039 -0.00017 -0.00006 0.00005 0.00015 0.00002 0.00050 -0.00022 0.00026 0.00018 0.00031 0.00050 0.00063 0.00006 0.00044 -0.00025 0.00013 -0.00025 -0.00076 0.00008 -0.00043 -0.00090 -0.00004 -0.00034 0.00052 -0.00157 -0.00112 -0.00209 -0.00164 0.00016 0.00008 0.00006 -0.00002 0.00019 0.00035 -0.00029 -0.00012 0.00025 0.00029 -0.00015 -0.00011 0.00010 -0.00011 0.00059 0.00038 -0.00019 -0.00021 -0.00012 -0.00013 0.00002 0.00003 -0.00014 -0.00013 -0.00007 -0.00017 -0.00010 -0.00020 -0.00011 -0.00001 0.00010 0.00020 2.39647 2.64695 1.87948 2.36749 2.69568 2.64692 1.93046 2.77907 2.70369 2.69908 2.83766 2.68101 2.68389 2.60556 2.82779 2.08437 2.66032 2.07443 2.66456 2.06372 2.66389 2.06916 2.66875 2.07271 2.67355 2.07025 2.67357 2.07070 2.67512 2.06985 2.67246 2.07007 2.07057 2.07038 1.89262 2.15212 2.05733 2.06600 2.02372 2.20144 2.05764 2.05334 2.14565 2.08387 2.06607 2.00793 2.20576 2.35061 1.95784 1.97254 2.11864 2.14461 2.01981 2.12074 2.07888 2.08350 2.09986 2.08723 2.09565 2.09984 2.06464 2.11868 2.09772 2.10457 2.07955 2.09205 2.09280 2.09832 2.11220 2.07994 2.09095 2.09642 2.09219 2.09458 2.09641 2.09167 2.09501 2.08353 2.09921 2.10036 2.09188 2.09641 2.09483 2.12501 1.93633 2.22035 0.15027 -3.04600 -2.51878 0.70608 0.48715 -2.57117 0.08286 -3.07534 -2.92245 0.20254 2.81547 -0.24784 -0.35665 2.86323 3.14149 -0.01146 0.02779 -3.12517 -3.13629 -0.02695 -0.02575 3.08359 0.41257 -2.71215 -2.70119 0.45728 -3.13695 -0.00276 -0.02217 3.11202 3.13140 0.04597 0.01811 -3.06732 -3.00922 0.05360 0.03864 3.10146 0.67020 -2.52978 -2.38037 0.70283 -0.01141 3.13452 3.14157 0.00432 0.00780 3.13494 -3.10139 0.02575 0.00884 -3.13540 -3.12512 0.01383 -0.00073 -3.12802 3.08550 -0.04179 -0.00743 -3.13517 3.12981 0.00207 0.00923 3.13696 -3.11783 0.00990 0.00871 3.13818 -3.13023 -0.00076 -0.01275 3.14096 3.11451 -0.01496 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000023 0.008077 0.002045 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.171635e-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 R31 R32 R33 R34 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 9 20 33 20 7 9 22 8 10 11 9 12 13 8 20 21 14 23 15 24 16 25 17 26 18 27 18 28 19 29 19 30 31 32 1.2682 1.4007 0.9946 1.2528 1.4264 1.4007 1.0216 1.4707 1.4307 1.4283 1.5016 1.4187 1.4202 1.3788 1.4965 1.103 1.4078 1.0977 1.41 1.092 1.4096 1.0949 1.4123 1.0968 1.4148 1.0955 1.4148 1.0958 1.4156 1.0953 1.4142 1.0954 1.0957 1.0956 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 20 7 7 9 8 8 10 9 9 12 4 4 8 5 5 7 1 1 4 5 5 14 5 5 15 6 6 16 6 6 17 10 10 18 11 11 18 12 12 19 13 13 19 14 14 15 16 16 17 2 2 3 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 33 9 22 22 10 11 11 12 13 13 8 20 20 7 21 21 4 6 6 14 23 23 15 24 24 16 25 25 17 26 26 18 27 27 18 28 28 19 29 29 19 30 30 15 31 31 17 32 32 3 7 7 108.4433 123.3035 117.8747 118.3722 115.9534 126.1315 117.8935 117.6391 122.9471 119.3953 118.3882 115.0386 126.3741 134.6588 112.1819 113.0309 121.3753 122.8725 115.745 121.5089 119.1115 119.3764 120.3146 119.5948 120.064 120.3129 118.2879 121.3976 120.1914 120.5921 119.1381 119.8668 119.9077 120.225 121.0192 119.1727 119.8028 120.1171 119.8747 120.0081 120.1151 119.8412 120.0384 119.3771 120.2771 120.3411 119.8547 120.1144 120.0273 121.7558 110.9396 127.2178 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-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 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 33 33 9 9 22 22 7 7 22 22 10 10 11 11 8 8 11 11 8 8 10 10 12 12 13 13 9 9 13 13 9 9 12 12 4 4 20 20 4 4 8 8 5 5 23 23 5 5 24 24 6 6 25 25 6 6 26 26 10 10 27 27 11 11 28 28 12 12 29 29 13 13 30 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 20 20 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 8 8 8 8 20 20 20 20 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 3 7 8 20 8 20 1 6 1 6 7 21 7 21 14 23 14 23 15 24 15 24 1 4 1 4 16 25 16 25 17 26 17 26 5 21 5 21 2 3 2 3 18 27 18 27 18 28 18 28 19 29 19 29 19 30 19 30 15 31 15 31 14 31 14 31 17 32 17 32 16 32 16 8.6209 -174.5363 -144.4072 40.3922 27.7619 -147.4386 4.7476 -176.1966 -167.385 11.6708 161.2295 -14.2361 -20.5058 164.0286 180.0036 -0.6532 1.5894 -179.0674 -179.6974 -1.5726 -1.4628 176.662 23.6279 -155.4122 -154.7954 26.1644 -179.7374 -0.1835 -1.256 178.2979 179.4302 2.6773 1.0334 -175.7195 -172.3641 3.0734 2.2336 177.6711 38.4894 -144.882 -136.2654 40.3633 -0.6629 179.59 179.9955 0.2485 0.4358 179.5986 -177.6801 1.4827 0.4922 -179.6617 -179.0475 0.7985 -0.0481 -179.2165 176.7518 -2.4166 -0.4148 -179.6202 179.3314 0.126 0.5275 179.7325 -178.63 0.5749 0.5031 179.8138 -179.3428 -0.0321 -0.7241 179.9645 178.4426 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 254.17609999999985 AuxInfo=1/0/N:18,19,14,15,16,17,10,11,12,13,8,5,6,7,9,20,4,1,2,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,20.1/rA:33O1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s4;s5s7;s1s4s6;s5;s5;s6;s6;s10;s11;s12;s13;s14s15;s16s17;s2s3s7;s8;s4;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.937744 0.000000 3.018196 2.250569 0.000000 2.295987 3.230508 3.284976 0.000000 5.248367 3.433514 3.595134 3.800471 0.000000 2.411996 4.906705 4.937887 2.430033 6.228354 0.000000 2.860596 2.355733 2.446235 1.423828 2.497994 3.794161 0.000000 4.198356 3.162111 3.317855 2.416301 1.470394 4.834398 1.346986 0.000000 1.211877 3.456716 3.510859 1.418578 5.011318 1.495566 2.516121 3.733579 0.000000 6.364034 4.721019 4.409577 4.791177 1.405580 7.194896 3.595426 2.481214 6.060692 0.000000 5.511394 3.042615 3.811226 4.502773 1.403931 6.837295 3.146488 2.501146 5.512633 2.430733 0.000000 3.108200 5.501520 5.958224 3.474658 7.152712 1.400912 4.769919 5.782489 2.494383 8.232624 7.595750 0.000000 3.450491 5.926231 5.515946 3.077428 6.739143 1.401037 4.434757 5.322108 2.514405 7.489933 7.564683 2.434726 0.000000 7.488177 5.487842 5.236277 6.094776 2.425271 8.513050 4.811948 3.764096 7.309438 1.396453 2.799331 9.522403 8.852346 0.000000 6.783977 4.142365 4.749795 5.873005 2.424838 8.215709 4.489455 3.777741 6.865566 2.799594 1.397076 8.980719 8.917032 2.421515 0.000000 4.430549 6.896769 7.261924 4.665787 8.374449 2.417400 6.030426 6.957946 3.779310 9.385098 8.895501 1.397857 2.803530 10.712279 10.288568 0.000000 4.674799 7.238631 6.904085 4.379953 8.026735 2.417172 5.770676 6.583232 3.792075 8.744799 8.870151 2.803478 1.397363 10.124894 10.234248 2.425872 0.000000 7.673597 5.252587 5.386498 6.553674 2.801577 8.965910 5.176809 4.271635 7.660015 2.424056 2.423689 9.857482 9.493137 1.399243 1.398249 11.122016 10.802776 0.000000 5.070526 7.655246 7.668246 5.031003 8.760243 2.788398 6.451544 7.303752 4.283568 9.612932 9.465262 2.423016 2.423116 10.984010 10.856485 1.398857 1.399476 11.551341 0.000000 2.593221 1.374326 1.203484 2.491032 2.989677 4.394387 1.506095 2.498121 2.911867 4.091767 3.153007 5.301245 5.156918 5.041158 4.320533 6.650114 6.535764 5.139184 7.177060 0.000000 4.793088 4.142038 4.308741 2.667389 2.161515 4.901220 2.128955 1.094118 4.080918 2.791391 3.288649 5.818451 5.232574 4.121946 4.471799 6.852623 6.366781 4.807312 7.090993 3.500015 0.000000 3.195225 4.125178 4.186607 1.022294 4.054977 2.550126 2.085903 2.585199 2.116004 4.898209 4.925885 3.551032 2.912010 6.262837 6.285036 4.540471 4.064067 6.856385 4.749472 3.404999 2.392926 0.000000 6.524969 5.338959 4.736619 4.765233 2.166209 7.063264 3.787999 2.690895 6.076054 1.088177 3.417698 8.186481 7.157699 2.157686 3.887758 9.242596 8.350154 3.409806 9.314804 4.495728 2.701204 4.712683 0.000000 4.956786 2.314398 3.704331 4.233091 2.165707 6.397460 2.993604 2.721621 5.061718 3.420335 1.092417 7.003116 7.292850 3.891745 2.163917 8.333187 8.578132 3.414662 9.037618 2.852461 3.555987 4.759725 4.320071 0.000000 3.016839 5.084806 5.909729 3.681746 7.089900 2.165383 4.784218 5.818699 2.695745 8.286494 7.334090 1.091403 3.422240 9.504714 8.691143 2.165306 3.894780 9.686637 3.414472 5.158684 5.963231 3.920261 8.381266 6.614296 0.000000 3.619960 5.874730 5.094492 2.993353 6.334353 2.166792 4.177133 4.982614 2.731535 6.928130 7.281115 3.422658 1.090477 8.279870 8.578199 3.893915 2.161916 9.021857 3.412430 4.895984 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13244 0.85921 0.97339 0.84541 1.30494 1.08279 1.02515 0.40124 0.19674 0.35592 1.13232 0.85939 0.95077 0.88477 1.25744 1.02559 1.17986 0.49987 0.23615 0.38766 1.13247 0.85917 0.97724 0.83889 1.03236 1.25101 1.12190 0.34331 0.38176 0.22501 1.15919 0.83107 0.82693 0.75954 0.95446 0.99481 1.15654 0.14108 0.17808 0.48469 1.17433 0.81393 0.75773 0.40236 0.90430 0.87708 0.83802 -0.13164 -0.05287 0.02885 1.17430 0.81388 0.75403 0.42987 0.89421 0.84739 0.88978 -0.05134 0.06295 -0.07642 1.17433 0.81411 0.76685 0.23327 0.83494 0.91711 0.84018 -0.10198 -0.14009 0.16044 1.17427 0.81405 0.74116 0.58367 0.91622 0.92003 0.81472 0.13142 0.16712 0.26842 1.17445 0.81392 0.79181 0.25902 0.91001 0.86093 0.75437 0.08588 0.06763 0.16983 1.17436 0.81402 0.75250 0.54260 0.92538 0.87213 0.82992 0.06193 0.22113 0.20725 1.17437 0.81397 0.75441 0.54709 0.93484 0.86258 0.82911 0.08267 0.19480 0.20985 1.17437 0.81400 0.75440 0.54796 0.90094 0.83923 0.88284 0.07139 0.21438 0.18491 1.17436 0.81402 0.75285 0.53973 0.91559 0.82532 0.88747 0.13855 0.16571 0.18499 1.17439 0.81412 0.75592 0.51022 0.92709 0.86586 0.82866 0.04059 0.12989 0.18058 1.17439 0.81411 0.75586 0.50849 0.92626 0.86849 0.82721 0.00245 0.17575 0.18081 1.17439 0.81412 0.75715 0.50674 0.90717 0.82649 0.88635 0.07160 0.13013 0.14533 1.17439 0.81413 0.75699 0.50315 0.90121 0.83411 0.88455 0.01225 0.20532 0.13072 1.17439 0.81414 0.75570 0.52165 0.94299 0.85661 0.82089 0.14898 0.08182 0.12572 1.17440 0.81414 0.75766 0.51688 0.92238 0.82611 0.86782 0.15668 0.14966 0.04340 1.17454 0.81381 0.80435 0.25704 0.74970 0.88537 0.84018 0.18587 0.15145 0.07058 0.51462 0.24487 0.49285 0.18583 0.51974 0.23834 0.51321 0.19531 0.51537 0.22662 0.51691 0.22353 0.51952 0.25077 0.51950 0.24982 0.51792 0.24425 0.51806 0.24456 0.51956 0.24810 0.51786 0.24476 0.46878 0.14972 1.4543 3.4082 1.9994 4.2105 -92.9839 -108.9211 -118.2051 9.4236 1.6251 -11.4352 13.7195 -2.2178 -11.5017 9.4236 1.6251 -11.4352 37.2490 -16.6201 5.9152 -20.6593 27.0946 15.4198 25.3181 7.3657 4.1820 4.7402 -7955.3972 -900.0372 -527.6665 168.9644 161.6750 18.1768 0.2996 0.2414 16.6023 -1662.5099 -1585.6481 -258.1010 -163.4668 -12.0695 -20.1267 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 0 0 0 254.17609999999985 AuxInfo=1/0/N:18,19,14,15,16,17,10,11,12,13,8,5,6,7,9,20,4,1,2,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,20.1/rA:33O1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s4;s5s7;s1s4s6;s5;s5;s6;s6;s10;s11;s12;s13;s14s15;s16s17;s2s3s7;s8;s4;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.905561 0.000000 3.494110 2.319181 0.000000 2.328076 2.738417 3.597535 0.000000 5.310824 4.442707 3.435731 3.850112 0.000000 2.435199 4.114646 5.449161 2.458417 6.283200 0.000000 2.847825 2.387416 2.465106 1.426396 2.629535 3.809436 0.000000 4.077111 3.600772 3.158570 2.409515 1.470670 4.825893 1.378787 0.000000 1.268191 2.960396 3.975692 1.400695 5.043648 1.501569 2.488091 3.644103 0.000000 6.513763 5.699711 4.861723 4.788211 1.430714 7.156488 3.795496 2.459979 6.079754 0.000000 5.692659 4.564936 2.983638 4.704020 1.428263 7.096122 3.308245 2.584548 5.713610 2.449253 0.000000 2.893557 5.152763 6.310234 3.703768 7.414692 1.418744 4.955625 5.977045 2.498815 8.322332 8.150834 0.000000 3.691528 4.615716 6.243243 2.936193 6.632492 1.420222 4.333934 5.190002 2.567370 7.319688 7.595141 2.451092 0.000000 7.764141 6.768837 5.690531 6.148463 2.476715 8.543200 5.057983 3.776242 7.419821 1.407788 2.835538 9.699610 8.712382 0.000000 7.087922 5.844382 4.198791 6.079377 2.461940 8.490588 4.698674 3.850596 7.120576 2.809880 1.410033 9.551318 8.942605 2.442715 0.000000 4.290988 6.361412 7.681624 4.880840 8.638131 2.453304 6.218145 7.177318 3.805078 9.446663 9.458124 1.409633 2.827511 10.843970 10.852494 0.000000 4.865761 5.935771 7.628498 4.330477 7.980793 2.455389 5.738060 6.540356 3.852210 8.581046 8.987104 2.826941 1.412285 9.975256 10.324419 2.448873 0.000000 8.019168 6.834827 5.423572 6.703085 2.860099 9.142593 5.431244 4.326420 7.877432 2.442760 2.458814 10.259336 9.448369 1.414762 1.414765 11.492599 10.778986 0.000000 5.109138 6.698819 8.262250 5.135045 8.889122 2.836044 6.548982 7.421118 4.336509 9.563312 9.832617 2.448193 2.449191 10.969976 11.203746 1.415629 1.414159 11.730302 0.000000 2.797111 1.400733 1.252774 2.465941 3.304098 4.386771 1.496475 2.566674 2.965349 4.664259 3.365189 5.396968 5.056457 5.715440 4.712885 6.720106 6.451773 5.740372 7.174149 0.000000 4.444590 4.370468 4.202144 2.500732 2.145760 4.694955 2.075464 1.102979 3.773256 2.543092 3.476796 5.843680 4.899335 3.946263 4.595582 6.921856 6.150054 4.794712 7.054669 3.493471 0.000000 3.219301 3.528263 4.484071 1.021550 4.058989 2.588317 2.107299 2.626694 2.089356 4.721948 5.135510 3.910319 2.610620 6.118687 6.438769 4.883642 3.925156 6.865982 4.891456 3.340025 2.315280 0.000000 6.612492 6.015535 5.505824 4.667018 2.186347 6.885824 3.966888 2.633604 5.995134 1.097728 3.444803 8.064661 6.901115 2.168644 3.907597 9.080652 8.069988 3.434263 9.084002 5.090552 2.247650 4.375471 0.000000 5.098506 3.964924 2.049991 4.526296 2.184741 6.786316 3.110914 2.844893 5.328280 3.442580 1.092048 7.755439 7.428144 3.926961 2.173376 9.111101 8.837053 3.445113 9.594361 2.739278 3.881744 5.151172 4.352641 0.000000 2.566020 5.210306 6.053076 3.985569 7.455315 2.164279 5.036296 6.085893 2.659531 8.459085 8.049640 1.094945 3.433310 9.793522 9.440896 2.189562 3.921513 10.241233 3.449601 5.316458 6.068477 4.403332 8.309434 7.556540 0.000000 4.016302 4.251406 5.966586 2.679094 6.067217 2.192163 3.944876 4.693999 2.813329 6.675742 7.073011 3.449845 1.096822 8.039457 8.369416 3.923057 2.169345 8.804775 3.436276 4.725754 4.408227 2.167803 6.242278 6.997121 4.342747 0.000000 8.677009 7.730465 6.763792 6.936181 3.464926 9.270863 5.958882 4.632527 8.243055 2.172554 3.931030 10.438457 9.336366 1.095522 3.439007 11.517048 10.533320 2.182235 11.561395 6.722938 4.601834 6.779296 2.492517 5.022352 10.589155 8.632248 0.000000 7.582721 6.254844 4.421753 6.833084 3.449273 9.190603 5.416182 4.744628 7.765057 3.905514 2.166827 10.197578 9.723087 3.436316 1.095760 11.536933 11.123026 2.177899 11.960083 5.164154 5.575511 7.293871 5.003209 2.491382 10.007560 9.181118 4.346451 0.000000 4.955278 7.222559 8.429044 5.831848 9.528481 3.444464 7.117953 8.083505 4.672037 10.362189 10.298827 2.173684 3.922813 11.750059 11.693065 1.095310 3.441705 12.368469 2.180514 7.552097 7.841594 5.895244 10.013926 9.904021 2.525729 5.018194 12.433440 12.342568 0.000000 5.820452 6.542677 8.340582 5.001806 8.452154 3.446701 6.362343 7.061590 4.739436 8.929883 9.521630 3.922215 2.175807 10.297382 10.812167 3.442152 1.095428 11.172381 2.179614 7.122155 6.606036 4.448466 8.342368 9.452754 5.016653 2.491766 10.778924 11.649036 4.347757 0.000000 9.080211 7.833449 6.361284 7.797364 3.955781 10.238047 6.517507 5.421780 8.966968 3.437382 3.449940 11.350860 10.533935 2.182933 2.183620 12.586796 11.859512 1.095691 12.821432 6.760711 5.863281 7.951960 4.340240 4.347306 11.317590 9.872685 2.518672 2.512883 13.458542 12.232482 0.000000 6.181003 7.744692 9.352775 6.206994 9.929449 3.931636 7.626139 8.464962 5.431986 10.550078 10.903266 3.440790 3.441519 11.955518 12.266622 2.181889 2.179630 12.758044 1.095592 8.259903 8.048709 5.906489 10.019019 10.683050 4.358311 4.338269 12.505936 13.037534 2.513107 2.510798 13.845705 0.000000 3.346543 0.994583 2.382609 3.669664 5.089936 4.809596 3.245361 4.414461 3.685217 6.402768 4.958817 5.691877 5.392538 7.365736 6.152213 6.895915 6.651363 7.261590 7.317991 1.957737 5.266617 4.502172 6.825143 4.204558 5.632808 5.102602 8.367618 6.398696 7.679600 7.280348 8.204281 8.343711 0.000000 0.8694739 0.1394169 0.1270348 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= 215 215 215 215 215 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10731 NPrTT= 55737 LenC2= 8976 LenP2D= 28861. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 9.71D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 214 214 215 215 215 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -896.363064763066 -896.248660683062 0.114404080004 -896.622470470333 -0.373809787270 -896.637633523630 -0.015163053297 -896.755666854433 -0.118033330803 -896.761696786662 -0.006029932229 -896.762919218557 -0.001222431894 -896.763039457076 -0.000120238519 -896.763066672882 -0.000027215806 -896.763069091310 -0.000002418428 -896.763072076911 -0.000002985601 -896.763072269285 -0.000000192374 -896.763072336055 -0.000000066771 -896.763072464345 -0.000000128290 -896.763072481278 -0.000000016933 -896.763072482323 -0.000000001045 -896.763072482371 -0.000000000048 -896.763072482376 -0.000000000006 -896.763072482 18 8.933875482616e+02 -4.872025773663e+03 1.692016548388e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 939524096 MDV= 610349815 LenX= 610349815 LenY= 610298298 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.72177135e-01 1.34089068e+00 7.86622896e-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 31 32 33 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010498148 -0.072790420 -0.008562538 -0.001482759 -0.013273960 0.026132321 -0.007546042 -0.013453798 -0.067760621 -0.002368470 -0.004133625 -0.002813514 0.009248850 0.001331045 -0.000570270 -0.008853344 -0.005065589 0.000278287 0.021523445 -0.001435671 -0.000952470 -0.009678093 0.009844667 0.001431028 -0.000673795 0.072970985 0.009205093 -0.000792460 0.005424617 -0.001018318 0.001822570 -0.008845177 0.006525200 0.000293220 -0.006857752 0.006006495 -0.005247127 0.004730804 -0.005421108 -0.005644842 0.007098316 -0.006134038 -0.004311374 -0.007346493 0.004626309 0.005470050 -0.003726759 0.008527877 0.004468937 0.007069240 -0.007180042 -0.010705869 -0.001850756 -0.000235610 0.010722964 0.005071428 0.000203359 0.007508233 0.012165218 0.044858020 0.006222991 0.003246317 -0.001646946 0.002982626 -0.000430505 0.000297283 0.002825719 0.003712788 -0.002690647 0.000382973 0.001194060 0.000890240 -0.001428432 -0.001751706 0.001282496 -0.002416605 0.000634097 -0.002761101 -0.002849683 0.002791593 -0.002695850 -0.002077510 -0.003250721 0.002760267 0.002313053 -0.000803328 0.002978721 0.001460450 0.002400597 -0.002867596 -0.005231779 -0.000513709 -0.000045004 0.003439504 0.001404169 0.000189577 0.001120746 0.004440026 -0.002836901 0.072970985 0.014553712 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -896.786778426940 -896.786865095351 -0.000086668411 -896.786863706170 0.000001389181 -896.786864517343 -0.000000811173 -896.786864331718 0.000000185625 -896.786864800354 -0.000000468636 -896.786864920639 -0.000000120285 -896.786864948563 -0.000000027924 -896.786864950552 -0.000000001989 -896.786864950662 -0.000000000110 -896.786864950689 -0.000000000027 -896.786864951 11 8.923876613881e+02 -4.825221613203e+03 1.669232301105e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 939524096 MDV= 610349815 LenX= 610349815 LenY= 610298298 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.806172 -18.766616 -18.744024 -14.049695 -10.043406 -10.012467 -9.973183 -9.934128 -9.933052 -9.929289 -9.927994 -9.924125 -9.923782 -9.920930 -9.919203 -9.914773 -9.913203 -9.912442 -9.908868 -9.903089 -1.015788 -0.958444 -0.934712 -0.870111 -0.793670 -0.785027 -0.736380 -0.704276 -0.691149 -0.680539 -0.676669 -0.624780 -0.597043 -0.565840 -0.557395 -0.550302 -0.534797 -0.522381 -0.496456 -0.478190 -0.468632 -0.443268 -0.427584 -0.420827 -0.416627 -0.414495 -0.401537 -0.392479 -0.388890 -0.385031 -0.375860 -0.373266 -0.367250 -0.359715 -0.339985 -0.337374 -0.333247 -0.326059 -0.316267 -0.314359 -0.301710 -0.292561 -0.270676 -0.252323 -0.243847 -0.240596 -0.232780 -0.230869 -0.214897 -0.199675 -0.101282 -0.079014 -0.053985 -0.041783 -0.035769 -0.005366 0.023366 0.048697 0.051855 0.081122 0.093370 0.095226 0.100389 0.109673 0.119310 0.127092 0.128441 0.133629 0.140314 0.151202 0.151848 0.155994 0.167777 0.187339 0.192484 0.199266 0.201566 0.209475 0.215505 0.228560 0.232540 0.236116 0.242491 0.248596 0.254812 0.261155 0.271507 0.275027 0.280116 0.287043 0.297620 0.302307 0.315417 0.316827 0.324886 0.332981 0.341159 0.344441 0.350303 0.351398 0.358703 0.363655 0.368263 0.373734 0.378258 0.378477 0.381420 0.388398 0.392556 0.394758 0.400818 0.405977 0.410572 0.413012 0.421283 0.431773 0.438546 0.439471 0.444130 0.455874 0.464022 0.471590 0.476274 0.483945 0.505343 0.513043 0.525991 0.532595 0.563427 0.566610 0.581505 0.596627 0.600705 0.604412 0.612833 0.622349 0.627127 0.642123 0.654201 0.662294 0.667693 0.691178 0.704967 0.725118 0.745794 0.757578 0.780011 0.794690 0.808843 0.817788 0.859823 0.873952 0.892695 0.895107 0.907231 0.912343 0.918573 0.932432 0.942888 0.964349 0.965997 0.983274 0.993801 1.010406 1.022278 1.035515 1.062918 1.082855 1.091129 1.105498 1.127904 1.150125 1.161599 1.171427 1.192523 1.246562 1.263016 1.302064 1.315620 1.404715 1.458588 1.471838 1.490901 1.614297 1.698813 1.792168 22.252449 22.318062 22.450455 22.485916 22.525802 22.539520 22.549598 22.569583 22.577070 22.638754 22.646908 22.664899 22.682233 22.737066 22.759637 22.773088 31.501894 41.459162 41.546361 41.576086 29.115989 29.116642 29.117164 22.044467 15.956805 15.956685 15.956081 15.954092 15.953713 15.955327 15.954769 15.955964 15.956050 15.955734 15.954591 15.954626 15.955903 15.955793 15.955547 15.953945 2.492512 2.440689 2.852607 2.138125 1.509780 1.500752 1.654850 1.624283 1.618023 1.648560 1.684857 1.654499 1.709298 1.510878 1.513958 1.465769 1.696844 1.547770 1.309083 1.453965 1.151213 1.458770 1.561971 1.678335 1.730168 1.366318 1.395203 1.475793 1.244880 1.583336 1.338964 1.366613 1.550215 2.142020 1.068393 2.136831 1.062021 1.507822 1.449420 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 31 H 1S 2S 32 H 1S 2S 33 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13253 0.85916 0.97380 0.86897 1.30947 1.03628 1.02762 0.43618 0.21968 0.38015 1.13237 0.85937 0.95424 0.89396 1.22179 1.17203 1.05025 0.44523 0.39329 0.28513 1.13253 0.85915 0.97407 0.86975 1.05960 1.06230 1.25572 0.31088 0.28532 0.43939 1.15914 0.83109 0.82095 0.75838 0.95824 0.99241 1.16727 0.14538 0.18232 0.47735 1.17438 0.81394 0.75678 0.42316 0.89392 0.89777 0.80589 -0.13799 -0.21615 0.13529 1.17435 0.81391 0.75302 0.47226 0.89607 0.89947 0.81120 -0.05796 -0.16824 0.14156 1.17433 0.81407 0.75674 0.32850 0.83490 0.87395 0.86844 -0.09341 0.01780 0.04554 1.17438 0.81391 0.74944 0.61434 0.92028 0.86558 0.81875 0.04221 0.24412 0.17856 1.17452 0.81399 0.79131 0.24790 0.89276 0.85472 0.74237 0.08406 0.05642 0.16378 1.17441 0.81401 0.75368 0.55549 0.92991 0.88971 0.78360 0.09919 0.16039 0.23992 1.17440 0.81395 0.75559 0.58175 0.92282 0.92248 0.76178 0.04532 0.18323 0.22146 1.17441 0.81402 0.75575 0.56212 0.90503 0.93068 0.76869 0.03789 0.18857 0.20885 1.17439 0.81402 0.75118 0.56250 0.92346 0.89200 0.79494 0.14286 0.09406 0.22222 1.17440 0.81414 0.75357 0.53596 0.91863 0.90212 0.78805 0.01408 0.12548 0.21930 1.17442 0.81411 0.75510 0.53236 0.92619 0.89994 0.77856 0.03801 0.10677 0.21812 1.17442 0.81414 0.75620 0.52813 0.92332 0.90001 0.78147 0.08758 0.03575 0.22265 1.17442 0.81414 0.75585 0.52153 0.90315 0.91586 0.78524 -0.01588 0.16529 0.21196 1.17443 0.81414 0.75718 0.53630 0.94068 0.88204 0.77367 0.14393 0.01674 0.19646 1.17444 0.81416 0.75886 0.52607 0.92918 0.89560 0.77063 0.13703 0.02869 0.19101 1.17462 0.81382 0.80116 0.28017 0.77492 0.85138 0.81115 0.12091 0.13985 0.11601 0.51460 0.27847 0.49440 0.19622 0.51665 0.26185 0.50683 0.18145 0.51016 0.21601 0.51611 0.25122 0.51610 0.25520 0.51554 0.25413 0.51516 0.25020 0.51543 0.25287 0.51566 0.25311 0.51521 0.25044 0.47236 0.14438 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 31 32 33 O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.243837 -0.407665 -0.248719 -0.492531 0.453002 0.264350 0.379142 -0.421594 0.178157 -0.400310 -0.382792 -0.345999 -0.371640 -0.245736 -0.243577 -0.223681 -0.231556 -0.235589 -0.225668 0.116005 0.206934 0.309384 0.221499 0.311717 0.273824 0.232669 0.228699 0.230323 0.234640 0.231701 0.231233 0.234355 0.383260 0.00000 5.01736947e-01 1.88465353e+00 -1.14206705e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2753 4.7903 -0.2903 4.9657 -90.7173 -113.9810 -114.4182 1.7746 -0.6793 -4.0485 15.6549 -7.6088 -8.0460 1.7746 -0.6793 -4.0485 32.9300 41.5288 -19.8212 10.9179 30.4438 -43.9921 4.3444 -16.5526 -12.6362 25.7586 -7907.5324 -1106.2998 -529.2647 48.1906 -202.9488 -6.5310 164.9253 -134.5396 103.8655 -1635.3267 -1809.2692 -233.4751 55.1667 11.1348 -29.0957 0 -896.786865 7.171E-9 4.08E-5 11.6390046,-5.6569854,-5.9820193,1.3194055,-0.5050611,-3.0099808 C01 [X(C16H13N1O3)] 0.5017369 1.8846535 -0.1142067 @ 0.000031652 0.000086665 0.000007347 -0.000031224 -0.000007857 -0.000040768 -0.000063973 -0.000082922 -0.000026340 0.000066647 0.000010486 -0.000098845 0.000056324 0.000026323 0.000034303 0.000003378 0.000051347 -0.000057473 -0.000015413 -0.000012820 0.000038753 -0.000046376 0.000002315 0.000063019 -0.000062356 -0.000172755 0.000031460 -0.000020405 -0.000012562 -0.000019854 -0.000054267 -0.000036683 -0.000024176 -0.000032323 -0.000012945 0.000049103 0.000068325 0.000029153 0.000060592 0.000023123 0.000014787 -0.000005262 0.000028563 -0.000013928 -0.000015127 0.000047547 0.000037742 -0.000008282 -0.000082227 -0.000011563 0.000055097 -0.000024629 0.000001354 0.000011893 0.000026099 -0.000042263 -0.000061422 0.000083290 0.000110320 0.000065147 0.000012098 0.000001605 -0.000025894 -0.000003858 0.000019539 0.000047194 0.000008670 0.000006522 -0.000005575 0.000011767 -0.000009804 -0.000005348 0.000009839 -0.000002349 -0.000032666 -0.000031520 0.000013679 -0.000045014 -0.000006812 -0.000000013 -0.000003897 -0.000002285 -0.000002060 0.000013168 -0.000003839 -0.000004616 -0.000007442 0.000006548 0.000008885 -0.000002388 -0.000006903 0.000003074 0.000001538 0.000002916 0.000009367 0.000012995 0.000001624 -0.000008026 -0.000005833 254.17609999999985 AuxInfo=1/0/N:18,19,14,15,16,17,10,11,12,13,8,5,6,7,9,20,4,1,2,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,20.1/rA:33O1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s4;s5s7;s1s4s6;s5;s5;s6;s6;s10;s11;s12;s13;s14s15;s16s17;s2s3s7;s8;s4;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000223035 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C16H13NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.17609999999985 0 1 AuxInfo=1/0/N:18,19,14,15,16,17,10,11,12,13,8,5,6,7,9,20,4,1,2,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,20.1/rA:33O1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s4;s5s7;s1s4s6;s5;s5;s6;s6;s10;s11;s12;s13;s14s15;s16s17;s2s3s7;s8;s4;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20300.inp" -scrdir="/scratch/" chk=000223035-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 000223035 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000210 0.000058 0.029708 0.011035 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.487590e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1366.8148051012 226 532 226 70 70 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 33 33 33 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 0 0 0 254.17609999999985 AuxInfo=1/0/N:18,19,14,15,16,17,10,11,12,13,8,5,6,7,9,20,4,1,2,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,20.1/rA:33O1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s4;s5s7;s1s4s6;s5;s5;s6;s6;s10;s11;s12;s13;s14s15;s16s17;s2s3s7;s8;s4;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.905562 0.000000 3.494109 2.319180 0.000000 2.328077 2.738417 3.597535 0.000000 5.310823 4.442706 3.435730 3.850112 0.000000 2.435199 4.114646 5.449160 2.458417 6.283199 0.000000 2.847825 2.387416 2.465106 1.426397 2.629534 3.809436 0.000000 4.077111 3.600772 3.158570 2.409515 1.470669 4.825893 1.378787 0.000000 1.268192 2.960396 3.975692 1.400695 5.043648 1.501568 2.488091 3.644103 0.000000 6.513763 5.699711 4.861723 4.788211 1.430714 7.156488 3.795496 2.459979 6.079754 0.000000 5.692658 4.564935 2.983638 4.704020 1.428263 7.096122 3.308245 2.584548 5.713611 2.449253 0.000000 2.893557 5.152762 6.310233 3.703767 7.414691 1.418743 4.955625 5.977045 2.498814 8.322332 8.150833 0.000000 3.691529 4.615716 6.243243 2.936193 6.632492 1.420223 4.333934 5.190002 2.567370 7.319688 7.595142 2.451092 0.000000 7.764141 6.768836 5.690531 6.148463 2.476715 8.543200 5.057982 3.776241 7.419821 1.407787 2.835538 9.699609 8.712382 0.000000 7.087922 5.844382 4.198791 6.079377 2.461940 8.490588 4.698674 3.850596 7.120576 2.809881 1.410033 9.551317 8.942605 2.442716 0.000000 4.290988 6.361412 7.681623 4.880840 8.638131 2.453303 6.218145 7.177317 3.805077 9.446663 9.458123 1.409633 2.827510 10.843969 10.852494 0.000000 4.865762 5.935772 7.628498 4.330477 7.980793 2.455389 5.738060 6.540356 3.852210 8.581046 8.987104 2.826940 1.412285 9.975256 10.324419 2.448872 0.000000 8.019168 6.834827 5.423572 6.703085 2.860100 9.142593 5.431244 4.326421 7.877432 2.442760 2.458814 10.259336 9.448369 1.414762 1.414765 11.492598 10.778986 0.000000 5.109139 6.698820 8.262250 5.135045 8.889121 2.836044 6.548982 7.421118 4.336509 9.563312 9.832617 2.448193 2.449190 10.969976 11.203746 1.415629 1.414158 11.730301 0.000000 2.797111 1.400733 1.252774 2.465941 3.304097 4.386771 1.496475 2.566674 2.965350 4.664258 3.365188 5.396968 5.056457 5.715440 4.712885 6.720106 6.451773 5.740372 7.174150 0.000000 4.444590 4.370468 4.202143 2.500732 2.145760 4.694955 2.075464 1.102978 3.773256 2.543092 3.476797 5.843679 4.899334 3.946263 4.595582 6.921855 6.150053 4.794713 7.054668 3.493470 0.000000 3.219300 3.528262 4.484070 1.021549 4.058989 2.588317 2.107299 2.626694 2.089356 4.721948 5.135510 3.910318 2.610621 6.118686 6.438768 4.883641 3.925156 6.865982 4.891456 3.340025 2.315280 0.000000 6.612492 6.015535 5.505823 4.667018 2.186347 6.885824 3.966888 2.633604 5.995134 1.097728 3.444803 8.064661 6.901115 2.168644 3.907597 9.080652 8.069989 3.434263 9.084002 5.090551 2.247651 4.375471 0.000000 5.098505 3.964923 2.049991 4.526297 2.184740 6.786316 3.110914 2.844893 5.328281 3.442580 1.092047 7.755439 7.428145 3.926961 2.173375 9.111101 8.837053 3.445114 9.594361 2.739278 3.881744 5.151171 4.352641 0.000000 2.566020 5.210306 6.053075 3.985569 7.455314 2.164278 5.036296 6.085893 2.659531 8.459085 8.049640 1.094944 3.433309 9.793522 9.440896 2.189562 3.921512 10.241232 3.449601 5.316458 6.068476 4.403331 8.309434 7.556540 0.000000 4.016302 4.251406 5.966586 2.679094 6.067217 2.192163 3.944876 4.693999 2.813329 6.675742 7.073011 3.449844 1.096822 8.039457 8.369416 3.923057 2.169346 8.804776 3.436275 4.725754 4.408227 2.167803 6.242279 6.997121 4.342747 0.000000 8.677009 7.730464 6.763792 6.936180 3.464927 9.270863 5.958882 4.632527 8.243055 2.172554 3.931030 10.438456 9.336366 1.095522 3.439008 11.517047 10.533320 2.182235 11.561395 6.722938 4.601834 6.779296 2.492517 5.022352 10.589155 8.632248 0.000000 7.582721 6.254844 4.421753 6.833084 3.449274 9.190603 5.416182 4.744628 7.765057 3.905515 2.166828 10.197578 9.723088 3.436316 1.095761 11.536933 11.123026 2.177900 11.960083 5.164154 5.575511 7.293871 5.003209 2.491382 10.007560 9.181118 4.346451 0.000000 4.955278 7.222559 8.429043 5.831848 9.528480 3.444464 7.117953 8.083505 4.672036 10.362189 10.298827 2.173684 3.922812 11.750058 11.693065 1.095310 3.441704 12.368469 2.180514 7.552097 7.841593 5.895243 10.013926 9.904021 2.525729 5.018193 12.433440 12.342568 0.000000 5.820453 6.542678 8.340582 5.001805 8.452154 3.446701 6.362343 7.061590 4.739436 8.929883 9.521630 3.922214 2.175807 10.297382 10.812167 3.442152 1.095428 11.172381 2.179613 7.122156 6.606036 4.448466 8.342369 9.452754 5.016653 2.491765 10.778924 11.649036 4.347756 0.000000 9.080211 7.833449 6.361284 7.797364 3.955782 10.238047 6.517506 5.421780 8.966968 3.437382 3.449940 11.350859 10.533936 2.182933 2.183621 12.586796 11.859512 1.095691 12.821432 6.760711 5.863281 7.951960 4.340240 4.347306 11.317590 9.872685 2.518673 2.512884 13.458542 12.232482 0.000000 6.181003 7.744692 9.352775 6.206994 9.929448 3.931636 7.626139 8.464962 5.431985 10.550078 10.903265 3.440790 3.441518 11.955518 12.266621 2.181889 2.179629 12.758044 1.095592 8.259903 8.048709 5.906488 10.019019 10.683049 4.358311 4.338269 12.505935 13.037534 2.513106 2.510798 13.845705 0.000000 3.346543 0.994583 2.382608 3.669665 5.089935 4.809596 3.245361 4.414461 3.685217 6.402768 4.958816 5.691877 5.392539 7.365736 6.152212 6.895915 6.651364 7.261590 7.317991 1.957737 5.266616 4.502172 6.825143 4.204557 5.632808 5.102603 8.367618 6.398696 7.679600 7.280348 8.204280 8.343712 0.000000 C16H13NO3 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 0 0 0 254.17609999999985 AuxInfo=1/0/N:18,19,14,15,16,17,10,11,12,13,8,5,6,7,9,20,4,1,2,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,20.1/rA:33O1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s4;s5s7;s1s4s6;s5;s5;s6;s6;s10;s11;s12;s13;s14s15;s16s17;s2s3s7;s8;s4;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8694739 0.1394169 0.1270348 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= 10731 NPrTT= 55737 LenC2= 8976 LenP2D= 28861. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 9.71D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 215 215 215 215 215 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -896.401110945394 -896.181048845557 0.220062099837 -896.622385679785 -0.441336834228 -896.683888070599 -0.061502390814 -896.776713272236 -0.092825201637 -896.785218843573 -0.008505571337 -896.786642221891 -0.001423378318 -896.786751701595 -0.000109479704 -896.786782496185 -0.000030794590 -896.786785794081 -0.000003297896 -896.786893086385 -0.000107292304 -896.786892889858 0.000000196527 -896.786893339504 -0.000000449646 -896.786893386179 -0.000000046675 -896.786893427080 -0.000000040901 -896.786893428478 -0.000000001398 -896.786893428568 -0.000000000090 -896.786893428574 -0.000000000006 -896.786893428562 0.000000000012 -896.786893429 19 8.923876439401e+02 -4.825221566096e+03 1.669232223626e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023082. IVT= 174928 IEndB= 174928 NGot= 402653184 MDV= 73478531 LenX= 73478531 LenY= 73427014 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= 25651 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334858113. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.09D-14 1.00D-09 XBig12= 1.02D+03 2.39D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 1.95D+02 2.51D+00. 99 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 7.29D-01 7.77D-02. 99 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 3.45D-04 1.30D-03. 84 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 8.18D-08 3.56D-05. 15 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 9.28D-12 2.12D-07. 3 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 1.78D-15 2.83D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 498 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 369.035 -11.835 177.390 -1.484 -17.354 108.408 635.094 -39.314 393.643 -6.019 -67.379 204.728 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2154.300S Mon Dec 4 00:38:41 2017 -18.80617 -18.76662 -18.74402 -14.04971 -10.04341 -10.01247 -9.97319 -9.93413 -9.93306 -9.92929 -9.92799 -9.92412 -9.92378 -9.92093 -9.91920 -9.91477 -9.91320 -9.91244 -9.90886 -9.90308 -1.01579 -0.95844 -0.93471 -0.87012 -0.79367 -0.78503 -0.73638 -0.70428 -0.69115 -0.68054 -0.67667 -0.62478 -0.59704 -0.56584 -0.55740 -0.55030 -0.53480 -0.52238 -0.49646 -0.47819 -0.46863 -0.44327 -0.42758 -0.42083 -0.41663 -0.41449 -0.40154 -0.39248 -0.38889 -0.38503 -0.37586 -0.37327 -0.36725 -0.35972 -0.33998 -0.33738 -0.33325 -0.32606 -0.31627 -0.31436 -0.30171 -0.29256 -0.27068 -0.25232 -0.24385 -0.24060 -0.23278 -0.23087 -0.21490 -0.19968 -0.10128 -0.07902 -0.05398 -0.04178 -0.03577 -0.00537 0.02336 0.04870 0.05185 0.08113 0.09337 0.09523 0.10039 0.10968 0.11931 0.12709 0.12844 0.13363 0.14031 0.15120 0.15185 0.15599 0.16777 0.18733 0.19249 0.19925 0.20156 0.20947 0.21552 0.22854 0.23255 0.23607 0.24250 0.24861 0.25481 0.26115 0.27152 0.27502 0.28011 0.28703 0.29761 0.30231 0.31545 0.31682 0.32488 0.33300 0.34115 0.34446 0.35030 0.35139 0.35868 0.36365 0.36825 0.37375 0.37828 0.37847 0.38140 0.38836 0.39254 0.39480 0.40083 0.40597 0.41057 0.41301 0.42127 0.43176 0.43854 0.43948 0.44410 0.45586 0.46401 0.47157 0.47624 0.48396 0.50536 0.51303 0.52600 0.53257 0.56342 0.56659 0.58150 0.59663 0.60071 0.60441 0.61283 0.62232 0.62713 0.64209 0.65419 0.66228 0.66768 0.69117 0.70495 0.72514 0.74576 0.75757 0.78001 0.79470 0.80884 0.81777 0.85981 0.87393 0.89268 0.89511 0.90723 0.91234 0.91858 0.93243 0.94289 0.96434 0.96602 0.98327 0.99378 1.01040 1.02227 1.03545 1.06290 1.08282 1.09112 1.10550 1.12790 1.15011 1.16157 1.17141 1.19251 1.24654 1.26303 1.30206 1.31561 1.40474 1.45854 1.47183 1.49089 1.61426 1.69880 1.79217 22.25245 22.31806 22.45045 22.48591 22.52580 22.53952 22.54960 22.56958 22.57707 22.63875 22.64691 22.66490 22.68223 22.73706 22.75964 22.77309 31.50188 41.45916 41.54636 41.57609 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 31 32 33 O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.243777 -0.407625 -0.248696 -0.492525 0.452926 0.264367 0.379096 -0.421746 0.178016 -0.400328 -0.382533 -0.345904 -0.371718 -0.245733 -0.243571 -0.223730 -0.231466 -0.235615 -0.225680 0.116050 0.206986 0.309409 0.221508 0.311640 0.273771 0.232683 0.228697 0.230320 0.234656 0.231663 0.231251 0.234363 0.383249 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 17 18 19 20 O O O N C C C C C C C C C C C C C C C C -0.243777 -0.024376 -0.248696 -0.183115 0.452926 0.264367 0.379096 -0.214760 0.178016 -0.178821 -0.070893 -0.072134 -0.139035 -0.017036 -0.013252 0.010926 0.000197 -0.004364 0.008682 0.116050 0.00000 -5.03147927e-01 -1.73009640e+00 7.55326068e-01 3.69034656e+02 -1.18352665e+01 1.77390137e+02 -1.48359125e+00 -1.73535758e+01 1.08407961e+02 -1.0562 -0.0007 -0.0006 -0.0001 4.1526 7.0575 24.7387 33.5335 39.6811 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 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|A|A|A|A|A|A|A|A|A 24.7260 33.4926 39.6780 53.8915 64.3229 110.1755 134.5481 142.0260 161.4218 183.4624 229.0585 245.1759 305.9346 322.0190 331.2060 403.1543 406.6126 409.1015 423.3738 489.8068 503.0569 532.6455 552.3048 561.9663 606.4188 614.2847 618.3318 645.3579 674.6645 692.7407 700.1558 705.5248 731.4010 745.7486 773.5967 791.6713 838.6418 856.5865 858.1694 891.5691 911.4203 937.9492 947.1278 984.6032 985.9740 988.3195 990.1243 1005.8132 1013.1070 1023.2937 1031.3464 1035.1609 1076.0069 1090.5019 1095.7301 1173.7535 1174.6157 1190.1497 1197.6966 1206.7040 1240.7105 1258.0274 1283.2868 1318.8474 1344.6180 1373.6721 1385.2660 1397.3543 1432.6702 1439.9820 1467.4874 1482.2775 1489.0140 1574.3887 1576.6685 1603.6532 1606.3888 1610.6560 1624.6788 1640.3571 3061.1157 3114.1520 3121.7482 3130.4470 3133.9739 3144.4599 3146.5206 3158.7220 3162.1709 3170.6053 3179.2588 3532.1195 3541.2148 4.5194 5.0536 5.6184 4.9929 6.7427 5.0468 7.7157 5.5991 7.1248 5.3970 6.7004 5.6103 7.0765 4.4355 4.6206 2.8629 3.0054 4.8882 3.7853 4.3649 2.8946 4.2156 2.1067 1.3054 2.4129 6.1917 5.2991 6.4136 6.5719 5.0030 1.8164 1.5701 4.7529 6.4072 1.8610 2.3974 4.2512 1.2637 1.2741 5.0672 1.5405 1.4404 1.5298 1.5383 1.6962 3.2514 4.1922 1.3429 1.3410 2.6121 2.5421 2.6230 2.0769 1.7964 1.9188 1.0872 1.0580 1.1237 1.8522 1.2332 3.3640 2.3153 1.7015 1.3267 1.4261 4.2168 9.0161 2.7625 2.2163 2.2592 1.7822 2.1817 2.3183 6.1483 5.6610 6.7528 6.3509 5.9762 7.1001 8.0138 1.0865 1.0876 1.0871 1.0872 1.0873 1.0934 1.0920 1.0958 1.0992 1.1011 1.0964 1.0642 1.0770 0.0016 0.0033 0.0052 0.0085 0.0164 0.0361 0.0823 0.0665 0.1094 0.1070 0.2071 0.1987 0.3902 0.2710 0.2986 0.2742 0.2928 0.4820 0.3998 0.6170 0.4316 0.7047 0.3786 0.2429 0.5228 1.3766 1.1937 1.5738 1.7625 1.4145 0.5246 0.4605 1.4980 2.0995 0.6562 0.8853 1.7616 0.5463 0.5528 2.3732 0.7539 0.7466 0.8086 0.8786 0.9716 1.8712 2.4214 0.8005 0.8109 1.6116 1.5931 1.6560 1.4168 1.2587 1.3573 0.8825 0.8600 0.9378 1.5654 1.0580 3.0510 2.1590 1.6509 1.3596 1.5191 4.6881 10.1938 3.1781 2.6802 2.7601 2.2613 2.8242 3.0284 8.9790 8.2914 10.2319 9.6557 9.1345 11.0420 12.7047 5.9985 6.2143 6.2421 6.2770 6.2920 6.3695 6.3699 6.4419 6.4759 6.5214 6.5292 7.8227 7.9570 0.5599 0.3109 0.3902 0.9863 0.4411 2.6020 4.4092 1.9838 1.1598 1.5529 8.3643 0.2080 7.4193 3.9097 0.5919 0.3962 0.1075 2.2768 5.6353 15.1590 8.7101 7.9058 71.8300 62.0184 83.6944 0.7828 12.3545 9.8024 11.7285 12.8420 47.9716 121.9756 26.2728 9.7736 32.2022 18.5238 8.6690 3.2630 1.9051 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