Gaussian 09 GINC-KIMIK2021 CBGUSER 000209049 EM64L-G09RevD.01 12-Nov-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 210.1914999999999 0 1 AuxInfo=1/0/N:9,10,12,13,14,15,7,6,11,8,5,3,4,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.2,14.1/rA:28SO1NNN2CCC3CCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;;s1;s3s6;s1s4;s6;s3;s8;s11;s11;s5s12;s5s13;s6;s7;s7;s9;s9;s9;s10;s10;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20115.inp" -scrdir="/scratch/" chk=000209049.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 000209049 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 32 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 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 2 2 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 3 3 4 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 6 8 4 4 7 10 8 14 15 7 9 16 17 18 11 19 20 21 22 23 24 12 13 14 25 15 26 27 28 1.8373 1.7421 1.2385 1.422 1.5045 1.4928 1.3384 1.3584 1.3595 1.5292 1.5146 1.1196 1.1148 1.1141 1.4633 1.0993 1.1004 1.0982 1.1009 1.1094 1.1025 1.4057 1.407 1.4024 1.0922 1.402 1.0886 1.0964 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 7 2 2 3 14 1 1 1 7 7 9 3 3 3 6 6 17 1 1 4 6 6 6 19 19 20 3 3 3 22 22 23 8 8 12 11 11 14 11 11 15 5 5 12 5 5 13 1 3 3 3 4 4 4 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 12 12 12 13 13 13 14 14 14 15 15 15 8 7 10 10 3 8 8 15 7 9 16 9 16 16 6 17 18 17 18 18 4 11 11 19 20 21 20 21 21 22 23 24 23 24 24 12 13 13 14 25 25 15 26 26 12 27 27 13 28 28 105.1439 112.6644 113.0557 112.7691 116.6621 126.0316 117.3062 117.6222 110.1564 108.3908 105.1354 112.2718 109.957 110.676 108.9627 112.2689 108.554 111.2813 109.6297 106.0581 120.2229 115.1606 124.1404 112.672 111.6468 111.7203 106.3911 107.3508 106.6941 114.4353 109.8637 107.5964 107.0696 110.0513 107.6401 121.276 120.1909 118.5331 118.942 120.5942 120.4579 118.7365 121.3739 119.889 122.995 116.036 120.969 123.1679 115.8725 120.9596 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 6 6 7 7 10 10 4 4 4 10 10 10 4 4 4 7 7 7 2 2 3 3 15 15 14 14 1 1 1 9 9 9 16 16 16 1 1 1 7 7 7 16 16 16 1 1 4 4 8 8 13 13 8 8 12 12 11 11 25 25 11 11 26 26 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 6 6 6 8 8 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 14 14 15 15 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 7 9 16 4 11 2 8 2 8 6 17 18 6 17 18 22 23 24 22 23 24 1 11 1 11 12 27 13 28 3 17 18 3 17 18 3 17 18 19 20 21 19 20 21 19 20 21 12 13 12 13 14 25 14 25 15 26 15 26 5 27 5 27 5 28 5 28 -6.5944 116.601 -125.0145 35.4561 -152.1369 130.5841 -49.5416 1.2719 -178.8539 78.0484 -45.6904 -162.6098 -152.4919 83.7694 -33.1501 74.71 -45.7515 -162.6623 -54.5487 -175.0102 68.0791 170.3037 -1.3878 -9.5573 178.7511 0.2598 -179.6948 -0.1983 179.7283 -41.1888 83.1341 -159.8591 -162.0864 -37.7635 79.2433 74.2276 -161.4495 -44.4427 -61.8083 57.8493 177.2408 60.1007 179.7583 -60.8502 -176.6158 -56.9582 62.4333 -143.805 36.2542 28.2658 -151.675 179.4873 -1.3914 -0.5709 178.5504 -179.4309 0.8455 0.6267 -179.0969 0.1273 -179.9203 -178.9953 0.9572 -0.2478 179.8293 179.48 -0.4429 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 168 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 28 28 28 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= 7260 NPrTT= 36399 LenC2= 6685 LenP2D= 21978. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.36D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00292 0.00413 0.00560 0.00729 0.01298 0.01625 0.01793 0.01939 0.01972 0.02017 0.02028 0.02062 0.02094 0.02113 0.02136 0.02219 0.03026 0.04079 0.04222 0.04993 0.05658 0.05711 0.05817 0.06953 0.07518 0.07858 0.09270 0.10025 0.13395 0.15535 0.15904 0.15986 0.16000 0.16000 0.16003 0.16034 0.16044 0.16108 0.16150 0.16726 0.18915 0.20243 0.21343 0.22001 0.22818 0.23164 0.24293 0.25065 0.25484 0.27960 0.29678 0.30492 0.31682 0.31953 0.32183 0.32282 0.32698 0.33387 0.33440 0.33574 0.33692 0.33887 0.34000 0.34091 0.34112 0.34427 0.35034 0.35342 0.37147 0.41048 0.43114 0.44737 0.45772 0.51050 0.52392 0.53667 0.71475 0.75738 RFO step: Lambda=-1.61201523D-07. 1 2 0.00122239 0.00000073 0.00000050 0.00000028 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 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 3.64103 3.46005 2.49939 2.74742 2.81562 2.79142 2.57736 2.58375 2.58731 2.90463 2.89823 2.08515 2.10188 2.08668 2.77385 2.08721 2.08488 2.09360 2.09399 2.07789 2.08394 2.70543 2.70369 2.66604 2.05840 2.65938 2.06679 2.07161 2.07140 1.78752 1.94130 1.96340 2.04892 2.04685 2.20230 2.03274 2.02027 1.88228 1.94000 1.78958 1.97681 1.91562 1.94944 1.94431 1.92643 1.88061 1.91386 1.91307 1.88429 2.06038 2.06915 2.14958 1.93472 1.93956 1.92987 1.88637 1.89209 1.87938 1.97932 1.90737 1.86591 1.88482 1.92001 1.90560 2.16417 2.09192 2.02708 2.08227 2.09810 2.10282 2.09444 2.10144 2.08725 2.17624 2.01684 2.09010 2.16607 2.01933 2.09778 -0.24054 1.93613 -2.26179 0.74954 -2.48587 2.20114 -0.88906 -0.13823 3.05476 1.43624 -0.69430 -2.74796 -2.55054 1.60211 -0.45155 1.21847 -0.88525 -2.94557 -1.06783 3.11163 1.05131 2.96675 -0.07639 -0.23145 3.00860 0.00207 3.14022 0.00051 3.13957 -0.67923 1.45855 -2.75898 -2.83368 -0.69589 1.36976 1.25760 -2.88780 -0.82216 -1.09024 1.00790 3.09403 1.03215 3.13028 -1.06677 -3.07736 -0.97922 1.10691 -2.87459 0.26102 0.16808 -2.97950 3.13988 0.00108 0.00407 -3.13473 -3.13781 0.01522 -0.00175 -3.13190 -0.00449 3.14068 3.13429 -0.00371 -0.00058 -3.13953 3.12966 -0.00929 -0.00004 -0.00002 0.00016 0.00007 -0.00004 0.00003 -0.00005 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00003 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00007 -0.00004 -0.00002 -0.00001 0.00004 0.00001 -0.00001 0.00003 -0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00004 -0.00006 0.00010 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00006 -0.00007 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00004 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00002 0.00003 0.00003 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00004 0.00012 0.00014 0.00019 0.00001 0.00005 0.00010 0.00006 0.00001 -0.00002 0.00014 -0.00002 0.00002 -0.00004 0.00010 0.00002 0.00002 0.00000 0.00005 -0.00006 -0.00001 0.00003 0.00001 0.00000 -0.00001 0.00003 0.00003 0.00000 0.00000 -0.00013 -0.00001 0.00010 0.00008 0.00014 -0.00001 -0.00013 -0.00006 0.00003 0.00013 0.00008 -0.00014 -0.00004 -0.00002 0.00010 -0.00002 0.00001 -0.00008 -0.00020 0.00019 0.00009 -0.00002 -0.00009 -0.00005 -0.00004 -0.00015 0.00011 0.00005 0.00008 -0.00006 -0.00001 0.00001 0.00001 -0.00006 0.00011 0.00008 -0.00005 -0.00003 0.00000 0.00007 -0.00006 0.00003 -0.00006 0.00003 0.00005 -0.00001 -0.00004 0.00001 0.00002 -0.00004 -0.00018 -0.00026 -0.00018 0.00026 0.00015 -0.00005 0.00014 -0.00024 -0.00005 -0.00004 0.00000 -0.00022 0.00017 0.00022 0.00000 0.00066 0.00069 0.00055 0.00049 0.00052 0.00039 -0.00002 0.00010 -0.00022 -0.00011 0.00011 0.00005 -0.00015 -0.00023 0.00010 0.00008 0.00015 0.00001 -0.00001 0.00006 0.00018 0.00017 0.00023 0.00008 0.00017 0.00014 0.00011 0.00020 0.00018 -0.00008 0.00001 -0.00002 0.00058 0.00078 0.00047 0.00067 -0.00009 -0.00026 -0.00029 -0.00046 0.00006 -0.00007 0.00025 0.00012 0.00012 0.00018 0.00029 0.00035 -0.00003 0.00006 0.00010 0.00018 -0.00031 -0.00016 0.00005 -0.00013 -0.00019 -0.00001 -0.00008 -0.00001 -0.00001 0.00019 0.00001 0.00005 -0.00004 0.00006 -0.00017 -0.00005 -0.00007 -0.00003 -0.00003 0.00002 0.00003 -0.00010 -0.00004 -0.00001 0.00002 -0.00005 -0.00003 0.00000 0.00000 0.00002 0.00007 0.00049 -0.00001 -0.00002 -0.00011 0.00012 0.00008 -0.00003 0.00024 -0.00003 -0.00027 0.00025 -0.00012 0.00011 0.00003 -0.00004 -0.00016 0.00017 -0.00011 -0.00025 0.00009 0.00017 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00003 0.00007 -0.00004 0.00019 -0.00013 -0.00012 0.00004 0.00001 -0.00011 0.00010 -0.00003 0.00000 0.00003 -0.00005 -0.00006 0.00011 -0.00006 -0.00003 0.00010 -0.00004 -0.00002 0.00005 -0.00071 -0.00091 -0.00097 0.00061 0.00077 -0.00004 0.00019 -0.00056 -0.00032 -0.00038 -0.00028 -0.00014 0.00042 0.00052 0.00066 0.00055 0.00071 0.00058 -0.00006 0.00009 -0.00003 -0.00012 -0.00028 -0.00037 -0.00054 -0.00022 -0.00019 0.00017 -0.00007 0.00060 0.00060 0.00047 0.00050 0.00050 0.00037 0.00067 0.00067 0.00054 0.00074 0.00075 0.00078 0.00067 0.00069 0.00072 0.00071 0.00072 0.00075 0.00102 0.00084 0.00116 0.00099 0.00004 0.00001 0.00021 0.00018 -0.00009 -0.00007 -0.00026 -0.00023 0.00003 0.00000 0.00006 0.00003 0.00007 0.00032 0.00004 0.00030 -0.00027 -0.00004 0.00020 0.00006 -0.00018 0.00005 0.00002 0.00004 -0.00001 0.00017 0.00016 0.00003 -0.00003 0.00002 -0.00006 -0.00003 -0.00006 -0.00002 0.00002 -0.00003 0.00002 -0.00007 -0.00003 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00011 0.00006 0.00060 0.00007 0.00011 -0.00012 -0.00002 0.00002 0.00000 0.00036 0.00005 -0.00042 0.00021 -0.00015 0.00020 0.00001 -0.00003 -0.00024 -0.00003 0.00008 -0.00015 0.00007 0.00008 -0.00005 -0.00003 -0.00017 0.00012 0.00003 0.00011 0.00001 -0.00005 0.00020 -0.00012 -0.00018 0.00015 0.00009 -0.00016 0.00007 -0.00003 0.00006 -0.00003 -0.00002 -0.00013 0.00015 -0.00001 -0.00004 0.00006 -0.00002 0.00001 0.00002 -0.00089 -0.00117 -0.00115 0.00087 0.00092 -0.00009 0.00034 -0.00080 -0.00038 -0.00042 -0.00027 -0.00035 0.00059 0.00074 0.00066 0.00121 0.00139 0.00113 0.00043 0.00061 0.00036 -0.00014 -0.00018 -0.00060 -0.00064 -0.00012 -0.00015 0.00002 -0.00030 0.00069 0.00068 0.00062 0.00051 0.00050 0.00043 0.00085 0.00084 0.00077 0.00082 0.00091 0.00092 0.00079 0.00089 0.00089 0.00063 0.00072 0.00073 0.00160 0.00162 0.00163 0.00165 -0.00005 -0.00025 -0.00007 -0.00028 -0.00003 -0.00014 -0.00001 -0.00011 0.00015 0.00018 0.00035 0.00038 0.00004 0.00038 0.00014 0.00048 3.64076 3.46001 2.49958 2.74748 2.81544 2.79147 2.57738 2.58379 2.58731 2.90480 2.89839 2.08518 2.10185 2.08670 2.77378 2.08718 2.08482 2.09358 2.09401 2.07785 2.08396 2.70536 2.70366 2.66603 2.05841 2.65936 2.06679 2.07161 2.07141 1.78741 1.94136 1.96399 2.04899 2.04696 2.20218 2.03272 2.02029 1.88228 1.94036 1.78963 1.97640 1.91583 1.94929 1.94452 1.92644 1.88059 1.91363 1.91305 1.88437 2.06022 2.06922 2.14967 1.93468 1.93953 1.92970 1.88649 1.89212 1.87949 1.97933 1.90732 1.86611 1.88470 1.91983 1.90575 2.16426 2.09176 2.02715 2.08224 2.09816 2.10279 2.09442 2.10132 2.08739 2.17622 2.01680 2.09016 2.16605 2.01933 2.09780 -0.24143 1.93496 -2.26293 0.75042 -2.48495 2.20105 -0.88872 -0.13904 3.05438 1.43582 -0.69457 -2.74831 -2.54995 1.60285 -0.45089 1.21968 -0.88385 -2.94444 -1.06740 3.11225 1.05167 2.96661 -0.07657 -0.23204 3.00796 0.00196 3.14007 0.00054 3.13926 -0.67854 1.45924 -2.75837 -2.83317 -0.69540 1.37019 1.25845 -2.88697 -0.82138 -1.08942 1.00882 3.09495 1.03293 3.13117 -1.06588 -3.07673 -0.97850 1.10764 -2.87300 0.26264 0.16971 -2.97785 3.13983 0.00083 0.00399 -3.13500 -3.13785 0.01509 -0.00176 -3.13201 -0.00435 3.14086 3.13464 -0.00333 -0.00054 -3.13915 3.12980 -0.00881 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000157 0.000024 0.005203 0.001223 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.594938e-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 1 1 2 3 3 3 4 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 6 8 4 4 7 10 8 14 15 7 9 16 17 18 11 19 20 21 22 23 24 12 13 14 25 15 26 27 28 1.9268 1.831 1.3226 1.4539 1.49 1.4772 1.3639 1.3673 1.3691 1.5371 1.5337 1.1034 1.1123 1.1042 1.4679 1.1045 1.1033 1.1079 1.1081 1.0996 1.1028 1.4317 1.4307 1.4108 1.0893 1.4073 1.0937 1.0963 1.0961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 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 6 4 4 7 2 2 3 14 1 1 1 7 7 9 3 3 3 6 6 17 1 1 4 6 6 6 19 19 20 3 3 3 22 22 23 8 8 12 11 11 14 11 11 15 5 5 12 5 5 13 1 3 3 3 4 4 4 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 12 12 12 13 13 13 14 14 14 15 15 15 8 7 10 10 3 8 8 15 7 9 16 9 16 16 6 17 18 17 18 18 4 11 11 19 20 21 20 21 21 22 23 24 23 24 24 12 13 13 14 25 25 15 26 26 12 27 27 13 28 28 102.4173 111.2284 112.4944 117.3945 117.2759 126.1822 116.4673 115.7528 107.8466 111.1535 102.5353 113.2631 109.7567 111.6944 111.4008 110.3761 107.7512 109.6563 109.6111 107.962 118.0509 118.5534 123.1621 110.8516 111.1284 110.5735 108.0808 108.4087 107.6804 113.4065 109.2841 106.9089 107.9924 110.0085 109.1829 123.998 119.8581 116.143 119.3051 120.2121 120.4826 120.0025 120.4038 119.5905 124.6891 115.5564 119.7542 124.1069 115.699 120.1939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 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 8 8 8 6 6 7 7 10 10 4 4 4 10 10 10 4 4 4 7 7 7 2 2 3 3 15 15 14 14 1 1 1 9 9 9 16 16 16 1 1 1 7 7 7 16 16 16 1 1 4 4 8 8 13 13 8 8 12 12 11 11 25 25 11 11 26 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 6 6 6 8 8 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 14 14 15 15 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 7 9 16 4 11 2 8 2 8 6 17 18 6 17 18 22 23 24 22 23 24 1 11 1 11 12 27 13 28 3 17 18 3 17 18 3 17 18 19 20 21 19 20 21 19 20 21 12 13 12 13 14 25 14 25 15 26 15 26 5 27 5 27 5 28 5 -13.7819 110.9319 -129.5909 42.9457 -142.4298 126.1159 -50.9393 -7.9202 175.0247 82.2907 -39.7802 -157.4462 -146.1352 91.7939 -25.8721 69.8133 -50.7209 -168.7688 -61.1823 178.2835 60.2356 169.9822 -4.3765 -13.2609 172.3804 0.1187 179.9212 0.0294 179.884 -38.917 83.569 -158.0781 -162.3577 -39.8716 78.4813 72.055 -165.459 -47.106 -62.4659 57.7484 177.2748 59.1377 179.3521 -61.1216 -176.3196 -56.1053 63.4211 -164.7019 14.9551 9.6301 -170.7129 179.9016 0.062 0.233 -179.6066 -179.7835 0.8723 -0.1003 -179.4445 -0.2573 179.948 179.5819 -0.2128 -0.0334 -179.8818 179.3161 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 210.1914999999999 AuxInfo=1/0/N:9,10,12,13,14,15,7,6,11,8,5,3,4,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.2,14.1/rA:28SO1NNN2CCC3CCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;;s1;s3s6;s1s4;s6;s3;s8;s11;s11;s5s12;s5s13;s6;s7;s7;s9;s9;s9;s10;s10;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.860973 0.000000 2.886959 2.266347 0.000000 2.678321 1.238480 1.421971 0.000000 5.259917 5.160668 6.522201 5.165057 0.000000 1.837261 4.288982 2.469271 3.086525 6.829910 0.000000 2.765915 3.419398 1.504510 2.436040 6.987543 1.529215 0.000000 1.742055 2.296801 2.357863 1.338416 4.287064 2.842985 2.835654 0.000000 2.724973 5.439371 3.808354 4.284059 7.301995 1.514615 2.527492 3.838209 0.000000 4.377457 2.576323 1.492795 2.431677 7.541036 3.764252 2.496080 3.665363 5.006430 0.000000 2.709893 2.895874 3.745694 2.476058 2.823835 4.140245 4.222108 1.463287 4.880030 4.907263 0.000000 3.948861 2.853783 4.398085 2.999072 2.426262 5.337278 5.199110 2.500552 6.210379 5.269598 1.405652 0.000000 3.057668 4.218920 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5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74103 1.22737 0.97760 1.00702 1.08187 0.82734 1.79222 1.79677 1.80850 0.21140 0.21073 0.20922 0.62847 0.68510 0.83045 0.31150 0.50105 0.84320 1.13253 0.85905 0.96903 0.94018 1.26225 0.94736 1.15761 0.38268 0.21476 0.41921 1.15951 0.83065 0.84701 0.75900 0.81791 1.01020 1.14206 0.02324 0.14062 0.32212 1.15934 0.83074 0.87105 0.58005 0.95426 0.99422 1.08097 0.14166 -0.00098 0.31909 1.15976 0.83036 0.89201 0.72740 1.16886 0.90176 0.85459 0.28774 -0.01443 0.19127 1.17435 0.81406 0.71802 0.69931 0.81695 0.88634 0.91340 0.15078 0.06257 0.19317 1.17435 0.81416 0.73443 0.63359 0.91668 0.84241 0.86573 0.18577 0.03802 0.15161 1.17409 0.81416 0.73347 0.58151 0.91285 0.81044 0.93658 0.03301 0.03384 0.25918 1.17422 0.81432 0.72569 0.66491 0.92911 0.90838 0.88700 0.21886 0.19288 0.14755 1.17426 0.81435 0.73599 0.69683 0.91691 0.80863 0.96009 0.19713 0.10691 0.22768 1.17434 0.81391 0.75949 0.38242 0.89028 0.91087 0.81586 -0.18999 -0.07233 0.07052 1.17435 0.81397 0.75420 0.54613 0.92034 0.90904 0.79986 0.00195 0.16913 0.22757 1.17434 0.81398 0.75227 0.54574 0.93536 0.89688 0.80185 0.03995 0.15037 0.19167 1.17442 0.81415 0.76692 0.50094 0.93767 0.86536 0.78506 0.17160 0.14852 0.19174 1.17441 0.81417 0.76725 0.48897 0.90924 0.87725 0.80332 0.15367 0.15704 0.20209 0.50643 0.20260 0.50736 0.25268 0.50874 0.24762 0.50955 0.25396 0.51034 0.24736 0.51241 0.26836 0.51219 0.25355 0.50265 0.22655 0.51061 0.25941 0.50832 0.21259 0.51367 0.23784 0.51652 0.24368 0.51687 0.24602 -7.1078 -0.6963 -0.9144 7.2001 -93.4759 -93.8976 -96.7688 0.5684 3.8562 5.0470 1.2381 0.8165 -2.0547 0.5684 3.8562 5.0470 -81.2693 30.8284 -34.2925 14.4149 34.0180 0.8607 20.9147 16.5734 -12.3275 4.7381 -3688.3581 -1281.5856 -360.1625 59.1608 123.3200 -10.1146 -123.4094 75.9667 -141.5468 -690.8348 -635.6231 -260.3637 -7.0246 4.5948 -7.2369 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 0 210.1914999999999 AuxInfo=1/0/N:9,10,12,13,14,15,7,6,11,8,5,3,4,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.2,14.1/rA:28SO1NNN2CCC3CCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;;s1;s3s6;s1s4;s6;s3;s8;s11;s11;s5s12;s5s13;s6;s7;s7;s9;s9;s9;s10;s10;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.022761 0.000000 2.909372 2.371818 0.000000 2.749788 1.322618 1.453874 0.000000 5.443178 5.266887 6.630818 5.255935 0.000000 1.926750 4.431763 2.500776 3.163307 6.930506 0.000000 2.808946 3.463077 1.489963 2.429497 6.981568 1.537065 0.000000 1.830980 2.395695 2.396127 1.363879 4.359472 2.929513 2.837066 0.000000 2.863090 5.560431 3.853846 4.356581 7.314787 1.533679 2.564535 3.915387 0.000000 4.365034 2.637764 1.477156 2.437017 7.647522 3.786892 2.535216 3.684265 5.071880 0.000000 2.841889 2.953326 3.781143 2.490978 2.892358 4.211072 4.184218 1.467857 4.912053 4.927809 0.000000 4.190441 2.824290 4.468344 3.021105 2.460772 5.436052 5.111582 2.560146 6.192081 5.300021 1.431650 0.000000 3.099226 4.372393 4.885563 3.768572 2.452722 4.638130 4.996222 2.508525 5.004582 6.170582 1.430733 2.429330 0.000000 5.268437 4.172647 5.866054 4.425063 1.367261 6.633332 6.418962 3.827503 7.225432 6.700269 2.453001 1.410809 2.753123 0.000000 4.492096 5.296863 6.175809 4.943381 1.369147 6.028417 6.332625 3.797116 6.288014 7.377176 2.457853 2.766033 1.407283 2.317473 0.000000 2.419245 5.025728 2.852343 3.768686 7.756718 1.103413 2.174095 3.655944 2.195636 3.945786 5.001136 6.215567 5.433840 7.444932 6.836664 0.000000 3.207643 3.394070 2.147360 2.555289 6.552308 2.179417 1.112264 2.863816 2.674324 3.070916 3.954640 4.787954 4.729648 6.007471 5.964949 3.082022 0.000000 3.771739 4.198690 2.107727 3.333447 8.064601 2.172830 1.104221 3.915379 2.966332 2.573998 5.273461 6.136465 6.097144 7.461019 7.430710 2.427209 1.792749 0.000000 3.074908 5.375370 4.081999 4.283594 6.665663 2.185869 2.825716 3.739062 1.104504 5.321183 4.490000 5.705645 4.497268 6.629617 5.675852 3.111187 2.491027 3.395683 0.000000 3.035411 6.350854 4.664609 5.088491 7.542985 2.188426 3.521779 4.437410 1.103269 5.949014 5.314197 6.685301 5.152592 7.621544 6.386980 2.530906 3.722020 3.934864 1.787040 0.000000 3.857939 6.142084 4.269772 5.011259 8.307968 2.184897 2.838379 4.799905 1.107888 5.262058 5.870517 7.079374 6.054355 8.154740 7.326119 2.570681 2.954464 2.823006 1.794490 1.785233 0.000000 5.027596 2.697276 2.170326 2.830962 7.775924 4.335947 2.874425 4.120411 5.413873 1.108090 5.211550 5.420082 6.486366 6.768050 7.610975 4.671538 3.044421 2.820476 5.496156 6.396127 5.510349 0.000000 4.744096 2.490874 2.112786 2.619095 7.586870 4.546198 3.457142 3.896519 5.931255 1.099571 4.999509 5.174017 6.320785 6.546816 7.445510 4.639890 3.981525 3.625920 6.169371 6.732873 6.227802 1.785956 0.000000 4.762372 3.723566 2.084629 3.352584 8.608149 3.871805 2.764953 4.460983 5.131181 1.102775 5.810100 6.312316 6.963160 7.720643 8.236938 3.764596 3.513635 2.407012 5.571154 5.967325 5.148409 1.811130 1.795004 0.000000 4.597500 2.109439 4.174816 2.752637 3.430963 5.624455 5.033257 2.814073 6.533062 4.727437 2.192153 1.089260 3.430237 2.176228 3.854419 6.346442 4.753060 5.961481 6.116925 7.146550 7.322394 4.767762 4.476888 5.792579 0.000000 2.627610 4.946931 4.945984 4.088412 3.423082 4.149570 4.820501 2.735021 4.335110 6.348426 2.197050 3.435767 1.093699 3.845609 2.167181 4.895717 4.643578 5.887671 3.904166 4.300756 5.423446 6.746839 6.615038 7.007063 4.360974 0.000000 6.272430 4.603634 6.566435 5.115363 2.089111 7.575950 7.222412 4.727139 8.211057 7.224808 3.448604 2.174221 3.849077 1.096251 3.296589 8.379380 6.783591 8.220805 7.600076 8.660650 9.101062 7.203781 6.972286 8.286881 2.507447 4.941068 0.000000 5.068910 6.351692 7.057884 5.907163 2.092294 6.601934 7.082017 4.681792 6.677539 8.326432 3.454088 3.861878 2.175679 3.297154 1.096140 7.386231 6.713458 8.169273 6.050125 6.621927 7.726716 8.583988 8.439990 9.136669 4.949854 2.498646 4.171665 0.000000 0.8967346 0.3785751 0.2854950 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= 180 180 180 180 180 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7260 NPrTT= 36399 LenC2= 6658 LenP2D= 21833. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.39D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 180 180 180 180 180 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1025.08234243575 -1024.94840255593 0.133939879820 -1025.16710182799 -0.218699272058 -1025.16999326710 -0.002891439110 -1025.36891962581 -0.198926358715 -1025.38407559429 -0.015155968476 -1025.38748788868 -0.003412294392 -1025.38798059549 -0.000492706812 -1025.38801200783 -0.000031412340 -1025.38801449198 -0.000002484142 -1025.38792825311 0.000086238869 -1025.38792834415 -0.000000091043 -1025.38792843425 -0.000000090105 -1025.38792856288 -0.000000128624 -1025.38792861819 -0.000000055308 -1025.38792862726 -0.000000009071 -1025.38792862739 -0.000000000136 -1025.38792862744 -0.000000000042 -1025.38792862747 -0.000000000033 -1025.38792863 19 1.022159246826e+03 -4.652245494631e+03 1.482329535041e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.79642095e+00 -2.73941705e-01 -3.59737977e-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 16 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006138245 -0.036925947 0.019241806 0.044059723 0.089808859 -0.004042309 -0.042319081 0.002074011 -0.006716070 -0.018071044 -0.053499085 0.004293893 0.013942886 -0.001136571 -0.002651803 -0.022693216 -0.000759962 -0.000817634 -0.004050018 0.002578016 0.006180648 0.013124160 -0.000314296 -0.006883075 -0.005928660 -0.011435859 -0.009005358 0.007412677 0.001934702 0.014405706 -0.016758897 0.009118748 -0.000351192 0.006630730 0.014254616 0.006022849 0.005692234 -0.009500408 -0.004707071 0.002130383 0.001553424 0.001226046 0.001961675 -0.002848604 -0.001423409 0.005381033 0.004129318 -0.007736643 0.004215575 -0.000144572 0.002799561 0.006520582 -0.000411961 0.002656611 0.003384823 0.003540595 -0.001482466 0.000208144 -0.002378246 0.002114349 -0.006492667 0.000966896 -0.001100447 0.000467372 -0.000092188 -0.005216232 -0.001988862 -0.004830031 -0.003782332 -0.000365368 -0.002566960 -0.001641996 0.000602672 -0.000891166 -0.000649776 -0.002637240 -0.002001210 -0.000531251 -0.000311663 -0.000245518 0.000044529 -0.000256197 0.000023399 -0.000246934 0.089808859 0.015245449 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1025.40858377921 -1025.40859941104 -0.000015631833 -1025.40859805627 0.000001354769 -1025.40859963196 -0.000001575689 -1025.40859972882 -0.000000096865 -1025.40859977502 -0.000000046200 -1025.40859977826 -0.000000003240 -1025.40859977843 -0.000000000169 -1025.40859977842 0.000000000017 -1025.40859978 9 1.021351308389e+03 -4.615951155957e+03 1.464739359227e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.107259 -18.766302 -14.157303 -14.067486 -13.989979 -9.980450 -9.967078 -9.962487 -9.942987 -9.939470 -9.928907 -9.926989 -9.914602 -9.911475 -9.905022 -7.708269 -5.731720 -5.726693 -5.717176 -1.037656 -0.886268 -0.855393 -0.802004 -0.762362 -0.733157 -0.686128 -0.674913 -0.661778 -0.634343 -0.585145 -0.561887 -0.553992 -0.512562 -0.489048 -0.465980 -0.459832 -0.438056 -0.426200 -0.421741 -0.417824 -0.402068 -0.386036 -0.382248 -0.379482 -0.375574 -0.373810 -0.350675 -0.348620 -0.347563 -0.330805 -0.313872 -0.302679 -0.274759 -0.242026 -0.233776 -0.232274 -0.212758 -0.193925 -0.183049 -0.094199 -0.043988 -0.027943 -0.012761 0.000905 0.042675 0.059764 0.075582 0.080924 0.094378 0.098911 0.105548 0.113738 0.121198 0.138385 0.144018 0.150641 0.154140 0.158647 0.163337 0.169477 0.172278 0.180084 0.184226 0.199678 0.204041 0.223003 0.226173 0.230673 0.238127 0.255502 0.263463 0.268947 0.277675 0.285813 0.289004 0.302062 0.305035 0.322005 0.326224 0.331079 0.334008 0.341650 0.350887 0.358514 0.365109 0.381049 0.391401 0.400257 0.405432 0.420306 0.422602 0.429514 0.437002 0.446855 0.462261 0.471176 0.511433 0.521346 0.533693 0.564064 0.578685 0.589048 0.607691 0.627609 0.633021 0.642725 0.646600 0.659023 0.672071 0.682815 0.693152 0.729338 0.738980 0.799670 0.814195 0.845430 0.852883 0.859046 0.886712 0.910918 0.929866 0.938104 0.963797 0.973966 0.997488 1.031013 1.043780 1.048303 1.068383 1.076620 1.078116 1.093003 1.110956 1.145281 1.156461 1.187047 1.232022 1.238515 1.304406 1.337850 1.395514 1.432441 1.484376 1.503177 1.712945 5.140446 5.170458 5.256524 7.498542 22.319965 22.455988 22.519253 22.530022 22.535408 22.594841 22.623768 22.658962 22.678829 22.722710 31.407866 31.472506 31.518665 41.548659 191.759742 121.095962 29.118040 22.046851 22.047939 22.046781 15.955729 15.957406 15.958329 15.955657 15.957072 15.955355 15.955299 15.956811 15.953697 15.953681 18.392827 17.452608 17.460469 17.473131 2.291704 2.142015 1.821583 1.907543 1.675855 1.755538 1.683750 1.896301 1.631575 1.715926 1.623471 1.599978 1.603767 1.430548 1.355727 1.496299 1.747386 1.256393 1.441294 1.604056 1.406827 1.437039 1.358620 1.176375 1.261084 1.191341 1.241713 1.459184 1.243262 1.317560 1.382120 1.449219 1.720472 1.497194 1.892732 1.577132 1.678264 2.064629 1.920397 2.026136 2.085815 1.468343 1.925238 2.319760 2.157172 2.737827 1.376015 1.447624 1.524847 1.506842 1.624895 1.175829 1.325006 1.295484 1.454160 1.162559 1.293630 1.431952 1.132908 1.487741 1.495121 1.672140 1.806639 1.355307 1.495356 1.467229 1.468072 1.365184 1.330153 1.449402 1.390970 1.351069 1.505522 1.497659 1.249659 1.526407 1.349214 1.533165 1.943805 1.809243 2.016817 1.686691 2.089306 2.020787 1.543248 2.117111 2.084925 1.720683 1.662065 2.190348 2.433426 2.130168 1.989781 2.592281 2.617107 1.853618 2.198182 2.382689 2.466391 2.095089 2.294520 2.228841 2.601999 2.192565 2.358400 2.663000 2.398360 2.252169 2.259167 2.433479 2.220873 2.165593 2.570594 2.421771 2.566710 2.612063 2.769315 2.648591 2.675392 2.744822 2.658739 2.816564 3.027418 2.926980 2.818900 2.809027 2.851130 2.746041 2.741589 2.780587 2.659349 2.605593 2.671720 2.780733 3.249806 2.839503 2.781344 2.744884 2.888950 3.221464 2.977312 2.987745 3.810219 3.830293 3.621942 5.218830 13.873581 13.844565 13.868498 29.800560 57.410745 57.412059 57.405296 57.405483 57.394569 57.398587 57.376979 57.399275 57.397862 57.380327 80.072606 80.066523 80.070014 105.843151 495.336006 1.021351308389D+03 PT1647.800S 2017-11-12T17:26:45.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S O N N N C C C C C C C C C C H H H H H H H H H H H H H 0.309177 -0.284655 -0.052322 0.069586 0.000681 -0.428943 -0.356744 -0.289127 -0.662904 -0.638775 0.444631 -0.316545 -0.302407 -0.356365 -0.347417 0.290967 0.239957 0.243644 0.236485 0.242301 0.219233 0.234261 0.270800 0.229983 0.279095 0.248492 0.239805 0.237103 0.00000 -9.98045 -9.96708 -9.96249 -9.94299 -9.93947 -9.92891 -9.92699 -9.91460 -9.91147 -9.90502 -7.70827 -5.73172 -5.72669 -5.71718 -1.03766 -0.88627 -0.85539 -0.80200 -0.76236 -0.73316 -0.68613 -0.67491 -0.66178 -0.63434 -0.58514 -0.56189 -0.55399 -0.51256 -0.48905 -0.46598 -0.45983 -0.43806 -0.42620 -0.42174 -0.41782 -0.40207 -0.38604 -0.38225 -0.37948 -0.37557 -0.37381 -0.35067 -0.34862 -0.34756 -0.33081 -0.31387 -0.30268 -0.27476 -0.24203 -0.23378 -0.23227 -0.21276 -0.19392 -0.18305 -0.09420 -0.04399 -0.02794 -0.01276 0.00091 0.04267 0.05976 0.07558 0.08092 0.09438 0.09891 0.10555 0.11374 0.12120 0.13839 0.14402 0.15064 0.15414 0.15865 0.16334 0.16948 0.17228 0.18008 0.18423 0.19968 0.20404 0.22300 0.22617 0.23067 0.23813 0.25550 0.26346 0.26895 0.27767 0.28581 0.28900 0.30206 0.30503 0.32201 0.32622 0.33108 0.33401 0.34165 0.35089 0.35851 0.36511 0.38105 0.39140 0.40026 0.40543 0.42031 0.42260 0.42951 0.43700 0.44685 0.46226 0.47118 0.51143 0.52135 0.53369 0.56406 0.57869 0.58905 0.60769 0.62761 0.63302 0.64273 0.64660 0.65902 0.67207 0.68282 0.69315 0.72934 0.73898 0.79967 0.81420 0.84543 0.85288 0.85905 0.88671 0.91092 0.92987 0.93810 0.96380 0.97397 0.99749 1.03101 1.04378 1.04830 1.06838 1.07662 1.07812 1.09300 1.11096 1.14528 1.15646 1.18705 1.23202 1.23852 1.30441 1.33785 1.39551 1.43244 1.48438 1.50318 1.71294 5.14045 5.17046 5.25652 7.49854 22.31997 22.45599 22.51925 22.53002 22.53541 22.59484 22.62377 22.65896 22.67883 22.72271 31.40787 31.47251 31.51866 41.54866 191.75974 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.10726 -18.76630 -14.15730 -14.06749 -13.98998 -9.98045 -9.96708 -9.96249 -9.94299 -9.93947 -9.92891 -9.92699 -9.91460 -9.91147 -9.90502 -7.70827 -5.73172 -5.72669 -5.71718 -1.03766 -0.88627 -0.85539 -0.80200 -0.76236 -0.73316 -0.68613 -0.67491 -0.66178 -0.63434 -0.58514 -0.56189 -0.55399 -0.51256 -0.48905 -0.46598 -0.45983 -0.43806 -0.42620 -0.42174 -0.41782 -0.40207 -0.38604 -0.38225 -0.37948 -0.37557 -0.37381 -0.35067 -0.34862 -0.34756 -0.33081 -0.31387 -0.30268 -0.27476 -0.24203 -0.23378 -0.23227 -0.21276 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5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74107 1.22730 0.97860 1.00657 1.08647 0.84876 1.79242 1.79560 1.80658 0.21166 0.21137 0.20986 0.62540 0.66300 0.80085 0.38274 0.53311 0.83468 1.13272 0.85891 0.98051 0.95255 1.24976 0.89132 1.15600 0.40395 0.23342 0.44427 1.15950 0.83072 0.84592 0.73858 0.80638 1.04454 1.11784 0.04156 0.16580 0.28324 1.15950 0.83067 0.86654 0.66235 0.92736 0.96714 1.06610 0.15659 0.00596 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0.25499 0.50733 0.22426 0.51056 0.26673 0.50555 0.19674 0.51126 0.24643 0.51651 0.24529 0.51676 0.24714 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 S O N N N C C C C C C C C C C H H H H H H H H H H H H H 0.243970 -0.303428 -0.034074 0.022513 -0.005351 -0.378454 -0.366739 -0.239099 -0.645447 -0.629806 0.458588 -0.312734 -0.312935 -0.354113 -0.346885 0.282858 0.243625 0.244729 0.235234 0.240042 0.215657 0.236394 0.268414 0.222716 0.297715 0.242311 0.238194 0.236107 0.00000 -2.86914926e+00 -3.26538929e-01 -4.32143093e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.2926 -0.8300 -1.0984 7.4215 -92.8664 -92.7843 -98.9568 0.6372 3.9570 2.9884 2.0027 2.0849 -4.0876 0.6372 3.9570 2.9884 -84.3228 29.2337 -39.6132 21.9718 34.0135 -2.2004 15.2479 19.6820 -15.9351 -4.6318 -3728.2793 -1318.5957 -392.2736 58.6998 157.1107 -7.8973 -126.5726 110.7646 -134.2960 -688.2211 -667.8127 -284.8512 -19.0532 14.0202 -8.3144 0 -1025.4085998 9.901E-9 4.262E-5 1.4889949,1.5500477,-3.0390426,0.4737217,2.9419003,2.221812 C01 [X(C10H13N3O1S1)] -2.8691493 -0.3265389 -0.4321431 @ -0.000034633 0.000057164 0.000000302 0.000054502 0.000145934 -0.000003267 -0.000026316 0.000046604 -0.000043436 -0.000028552 -0.000288744 -0.000002660 -0.000012366 0.000001007 0.000003382 0.000055223 -0.000044705 0.000027654 0.000041761 0.000052599 0.000019092 0.000067662 0.000061442 0.000005225 -0.000007854 -0.000014460 -0.000046671 -0.000050421 -0.000041738 0.000018697 0.000009321 0.000017154 -0.000005160 -0.000002693 -0.000030774 0.000025244 0.000000272 -0.000005670 -0.000023005 -0.000009150 0.000017412 0.000006437 -0.000010054 0.000006582 0.000028572 -0.000000624 -0.000026762 0.000001800 -0.000008132 -0.000021741 -0.000003652 -0.000015438 0.000002102 -0.000014036 -0.000002901 -0.000002854 0.000007238 -0.000000537 0.000020332 -0.000006368 0.000015122 0.000010350 0.000000123 -0.000013814 0.000004929 0.000011676 -0.000001266 0.000004776 -0.000011592 -0.000020948 0.000010818 -0.000010997 -0.000002366 -0.000000881 -0.000003747 -0.000007653 0.000014011 0.000013496 0.000006360 -0.000004184 0.000013307 0.000005493 0.000009295 -0.000007654 210.1914999999999 AuxInfo=1/0/N:9,10,12,13,14,15,7,6,11,8,5,3,4,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.2,14.1/rA:28SO1NNN2CCC3CCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;;s1;s3s6;s1s4;s6;s3;s8;s11;s11;s5s12;s5s13;s6;s7;s7;s9;s9;s9;s10;s10;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000209049 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H13N3OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1914999999999 0 1 AuxInfo=1/0/N:9,10,12,13,14,15,7,6,11,8,5,3,4,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.2,14.1/rA:28SO1NNN2CCC3CCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;;s1;s3s6;s1s4;s6;s3;s8;s11;s11;s5s12;s5s13;s6;s7;s7;s9;s9;s9;s10;s10;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20684.inp" -scrdir="/scratch/" chk=000209049-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 000209049 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 32 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 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 2 2 2 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 (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| 0.000326 0.000065 0.021566 0.005643 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.624445e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1104.4519100883 184 424 184 59 59 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 28 28 28 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 0 210.1914999999999 AuxInfo=1/0/N:9,10,12,13,14,15,7,6,11,8,5,3,4,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.2,14.1/rA:28SO1NNN2CCC3CCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;;s1;s3s6;s1s4;s6;s3;s8;s11;s11;s5s12;s5s13;s6;s7;s7;s9;s9;s9;s10;s10;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.022760 0.000000 2.909372 2.371817 0.000000 2.749787 1.322618 1.453875 0.000000 5.443178 5.266887 6.630818 5.255934 0.000000 1.926750 4.431762 2.500776 3.163307 6.930505 0.000000 2.808946 3.463077 1.489962 2.429497 6.981567 1.537065 0.000000 1.830980 2.395695 2.396127 1.363878 4.359472 2.929512 2.837065 0.000000 2.863090 5.560431 3.853845 4.356581 7.314787 1.533679 2.564535 3.915387 0.000000 4.365034 2.637764 1.477156 2.437018 7.647522 3.786892 2.535216 3.684265 5.071880 0.000000 2.841889 2.953327 3.781144 2.490977 2.892358 4.211073 4.184218 1.467858 4.912053 4.927810 0.000000 4.190440 2.824289 4.468344 3.021104 2.460772 5.436051 5.111581 2.560146 6.192080 5.300021 1.431650 0.000000 3.099226 4.372393 4.885564 3.768571 2.452721 4.638131 4.996222 2.508526 5.004582 6.170582 1.430733 2.429330 0.000000 5.268437 4.172648 5.866055 4.425063 1.367262 6.633332 6.418962 3.827504 7.225433 6.700270 2.453001 1.410809 2.753123 0.000000 4.492096 5.296863 6.175809 4.943381 1.369147 6.028417 6.332625 3.797116 6.288014 7.377176 2.457853 2.766033 1.407282 2.317473 0.000000 2.419245 5.025729 2.852344 3.768686 7.756718 1.103413 2.174095 3.655944 2.195636 3.945786 5.001136 6.215567 5.433841 7.444933 6.836664 0.000000 3.207643 3.394070 2.147360 2.555289 6.552308 2.179417 1.112265 2.863816 2.674324 3.070916 3.954640 4.787953 4.729648 6.007471 5.964949 3.082023 0.000000 3.771739 4.198690 2.107726 3.333447 8.064600 2.172829 1.104221 3.915379 2.966331 2.573998 5.273461 6.136465 6.097144 7.461020 7.430709 2.427209 1.792749 0.000000 3.074908 5.375370 4.081999 4.283594 6.665663 2.185869 2.825716 3.739062 1.104504 5.321183 4.490001 5.705644 4.497269 6.629617 5.675852 3.111187 2.491027 3.395683 0.000000 3.035412 6.350854 4.664610 5.088491 7.542985 2.188427 3.521780 4.437410 1.103269 5.949014 5.314197 6.685301 5.152593 7.621545 6.386980 2.530906 3.722021 3.934864 1.787041 0.000000 3.857939 6.142083 4.269772 5.011258 8.307968 2.184897 2.838379 4.799905 1.107888 5.262057 5.870517 7.079373 6.054355 8.154741 7.326119 2.570681 2.954464 2.823006 1.794490 1.785233 0.000000 5.027596 2.697276 2.170325 2.830962 7.775924 4.335946 2.874425 4.120410 5.413873 1.108089 5.211551 5.420082 6.486366 6.768050 7.610975 4.671538 3.044420 2.820476 5.496156 6.396127 5.510348 0.000000 4.744096 2.490874 2.112786 2.619095 7.586870 4.546198 3.457142 3.896519 5.931255 1.099571 4.999510 5.174017 6.320786 6.546817 7.445511 4.639890 3.981525 3.625919 6.169371 6.732874 6.227801 1.785955 0.000000 4.762373 3.723566 2.084629 3.352585 8.608149 3.871805 2.764954 4.460983 5.131181 1.102775 5.810101 6.312316 6.963161 7.720643 8.236938 3.764597 3.513636 2.407012 5.571154 5.967326 5.148409 1.811130 1.795004 0.000000 4.597499 2.109438 4.174816 2.752636 3.430964 5.624455 5.033257 2.814073 6.533061 4.727437 2.192154 1.089260 3.430237 2.176228 3.854419 6.346442 4.753059 5.961480 6.116925 7.146551 7.322394 4.767762 4.476887 5.792579 0.000000 2.627610 4.946931 4.945984 4.088411 3.423082 4.149570 4.820501 2.735021 4.335110 6.348426 2.197049 3.435767 1.093700 3.845610 2.167181 4.895717 4.643578 5.887670 3.904166 4.300756 5.423446 6.746839 6.615038 7.007063 4.360975 0.000000 6.272430 4.603634 6.566435 5.115362 2.089112 7.575950 7.222411 4.727139 8.211057 7.224807 3.448604 2.174222 3.849076 1.096250 3.296589 8.379381 6.783590 8.220805 7.600076 8.660651 9.101061 7.203781 6.972285 8.286881 2.507447 4.941068 0.000000 5.068910 6.351692 7.057885 5.907163 2.092293 6.601934 7.082017 4.681792 6.677539 8.326432 3.454088 3.861878 2.175679 3.297154 1.096140 7.386231 6.713458 8.169273 6.050126 6.621927 7.726716 8.583988 8.439990 9.136669 4.949855 2.498647 4.171665 0.000000 C10H13N3OS 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 0 210.1914999999999 AuxInfo=1/0/N:9,10,12,13,14,15,7,6,11,8,5,3,4,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.2,14.1/rA:28SO1NNN2CCC3CCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;;s1;s3s6;s1s4;s6;s3;s8;s11;s11;s5s12;s5s13;s6;s7;s7;s9;s9;s9;s10;s10;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8967346 0.3785751 0.2854950 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= 7260 NPrTT= 36399 LenC2= 6658 LenP2D= 21833. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.39D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 180 180 180 180 180 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1025.09170198069 -1024.74609698970 0.345604990996 -1025.02587856242 -0.279781572727 -1025.13910492004 -0.113226357621 -1025.37469091869 -0.235585998641 -1025.40255955573 -0.027868637041 -1025.40749997636 -0.004940420628 -1025.40830058986 -0.000800613507 -1025.40839900186 -0.000098411994 -1025.40840329142 -0.000004289566 -1025.40840605195 -0.000002760529 -1025.40866133699 -0.000255285035 -1025.40866082278 0.000000514207 -1025.40866133098 -0.000000508199 -1025.40866176946 -0.000000438481 -1025.40866178544 -0.000000015977 -1025.40866178605 -0.000000000615 -1025.40866178615 -0.000000000095 -1025.40866178619 -0.000000000045 -1025.40866178618 0.000000000015 -1025.40866179 20 1.021350968889e+03 -4.615950592490e+03 1.464739051727e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 939524096 MDV= 794552701 LenX= 794552701 LenY= 794518404 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= 17020 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022794. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.48D-15 1.15D-09 XBig12= 6.45D+02 1.62D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.48D-15 1.15D-09 XBig12= 4.04D+02 4.72D+00. 84 vectors produced by pass 2 Test12= 8.48D-15 1.15D-09 XBig12= 1.42D+00 1.18D-01. 84 vectors produced by pass 3 Test12= 8.48D-15 1.15D-09 XBig12= 1.61D-03 5.51D-03. 63 vectors produced by pass 4 Test12= 8.48D-15 1.15D-09 XBig12= 2.97D-07 6.75D-05. 9 vectors produced by pass 5 Test12= 8.48D-15 1.15D-09 XBig12= 1.00D-11 3.37D-07. 2 vectors produced by pass 6 Test12= 8.48D-15 1.15D-09 XBig12= 1.40D-15 2.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 410 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 231.307 7.897 168.734 -0.661 6.037 85.611 448.504 55.002 418.046 -6.664 38.199 147.704 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1481.300S 2017-11-12T17:33:00.000+01:00 -88.10726 -18.76631 -14.15731 -14.06749 -13.98999 -9.98047 -9.96708 -9.96250 -9.94299 -9.93947 -9.92891 -9.92700 -9.91461 -9.91148 -9.90502 -7.70827 -5.73172 -5.72670 -5.71718 -1.03766 -0.88627 -0.85540 -0.80201 -0.76237 -0.73316 -0.68613 -0.67491 -0.66178 -0.63435 -0.58515 -0.56189 -0.55399 -0.51256 -0.48905 -0.46598 -0.45983 -0.43806 -0.42620 -0.42174 -0.41783 -0.40207 -0.38604 -0.38225 -0.37948 -0.37558 -0.37381 -0.35068 -0.34863 -0.34757 -0.33081 -0.31387 -0.30269 -0.27476 -0.24203 -0.23378 -0.23227 -0.21276 -0.19393 -0.18305 -0.09420 -0.04399 -0.02794 -0.01276 0.00090 0.04267 0.05976 0.07558 0.08093 0.09437 0.09891 0.10555 0.11373 0.12119 0.13838 0.14400 0.15063 0.15414 0.15864 0.16333 0.16948 0.17227 0.18008 0.18422 0.19966 0.20404 0.22300 0.22617 0.23067 0.23807 0.25550 0.26348 0.26889 0.27765 0.28581 0.28901 0.30206 0.30499 0.32201 0.32625 0.33108 0.33397 0.34165 0.35089 0.35853 0.36510 0.38103 0.39139 0.40012 0.40542 0.42029 0.42257 0.42948 0.43699 0.44684 0.46226 0.47116 0.51144 0.52133 0.53369 0.56404 0.57865 0.58905 0.60767 0.62759 0.63300 0.64273 0.64658 0.65902 0.67206 0.68282 0.69317 0.72934 0.73897 0.79968 0.81421 0.84543 0.85289 0.85904 0.88671 0.91091 0.92987 0.93810 0.96379 0.97396 0.99750 1.03100 1.04377 1.04830 1.06838 1.07661 1.07811 1.09300 1.11093 1.14530 1.15644 1.18707 1.23203 1.23852 1.30440 1.33785 1.39548 1.43245 1.48437 1.50316 1.71293 5.14042 5.17046 5.25654 7.49855 22.31996 22.45598 22.51924 22.53002 22.53541 22.59484 22.62376 22.65895 22.67883 22.72271 31.40786 31.47250 31.51866 41.54866 191.75974 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 S O N N N C C C C C C C C C C H H H H H H H H H H H H H 0.244249 -0.303383 -0.034020 0.022394 -0.005283 -0.378611 -0.366721 -0.239125 -0.645543 -0.629769 0.458467 -0.312660 -0.312890 -0.354209 -0.346967 0.282906 0.243641 0.244718 0.235268 0.240067 0.215677 0.236381 0.268401 0.222711 0.297670 0.242320 0.238194 0.236116 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 S O N N N C C C C C C C C C C 0.244249 -0.303383 -0.034020 0.022394 -0.005283 -0.095705 0.121638 -0.239125 0.045469 0.097725 0.458467 -0.014990 -0.070570 -0.116015 -0.110851 0.00000 2.82461960e+00 -5.63685000e-01 4.78593791e-01 2.31307318e+02 7.89718599e+00 1.68733574e+02 -6.60891532e-01 6.03714545e+00 8.56110864e+01 -3.5694 0.0014 0.0016 0.0021 10.5849 18.1582 42.0232 50.5285 69.2103 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.7560 50.5225 69.1209 127.0286 147.6456 178.0129 191.9815 228.1341 241.5223 250.7170 289.8828 313.6993 344.0880 374.8921 377.8126 389.5031 410.8558 430.2865 482.8502 539.3728 566.8612 608.4788 622.9507 655.4199 664.7560 742.8599 815.8779 835.1915 886.1389 895.3350 926.3182 941.1045 956.2388 959.5785 971.1551 983.1647 1009.1904 1062.5215 1083.3471 1087.8830 1096.4358 1124.9585 1140.6333 1151.8491 1199.8478 1225.5189 1237.5845 1274.0149 1288.8483 1306.0913 1312.8857 1328.2964 1361.7370 1396.2783 1400.6053 1426.5446 1445.3055 1452.6339 1458.1323 1465.7894 1472.8152 1476.2424 1485.2506 1518.3409 1573.2806 2945.2493 2973.1700 2977.2787 3045.5954 3061.8807 3072.8605 3077.9871 3100.5618 3129.0218 3132.1208 3133.2661 3164.6492 3212.0958 3.7358 4.4877 4.6236 3.7361 4.3558 3.2784 1.2703 1.6748 1.6462 3.8640 4.1491 4.3464 5.3798 4.6219 2.7286 3.9787 5.0029 5.2086 3.8228 3.8389 4.6227 6.6756 6.8319 6.1262 6.8369 3.5099 4.7213 1.4972 1.2492 1.7981 1.6968 4.0844 4.2889 6.7525 1.4044 1.4220 1.6326 2.1022 1.9178 2.3437 1.5719 2.2266 2.1062 2.3648 2.6077 1.2752 1.5176 1.5854 2.2548 1.6294 3.5070 1.5728 1.3757 1.2148 1.9975 1.1350 2.1693 1.1121 1.1335 1.0873 1.0712 1.5651 1.6171 7.1208 5.5360 1.0667 1.0428 1.0385 1.0873 1.0960 1.0954 1.0921 1.1000 1.0881 1.1000 1.0921 1.0951 1.0936 0.0038 0.0067 0.0130 0.0355 0.0559 0.0612 0.0276 0.0514 0.0566 0.1431 0.2054 0.2520 0.3753 0.3827 0.2295 0.3556 0.4976 0.5682 0.5251 0.6580 0.8752 1.4562 1.5621 1.5505 1.7801 1.1412 1.8517 0.6153 0.5779 0.8492 0.8578 2.1313 2.3106 3.6634 0.7804 0.8099 0.9797 1.3983 1.3262 1.6343 1.1134 1.6602 1.6145 1.8486 2.2119 1.1284 1.3695 1.5161 2.2068 1.6377 3.5615 1.6350 1.5030 1.3954 2.3087 1.3609 2.6698 1.3827 1.4200 1.3764 1.3691 2.0096 2.1017 9.6720 8.0735 5.4516 5.4313 5.4238 5.9420 6.0539 6.0942 6.0962 6.2308 6.2766 6.3579 6.3170 6.4618 6.6481 0.3690 0.5049 2.2585 0.9296 2.8875 2.0055 0.5463 3.5002 2.9261 0.8575 11.5738 2.0851 5.4242 2.7428 0.7212 10.5107 2.2947 4.7088 1.3662 14.6982 6.2578 3.6090 22.7975 30.6548 4.9807 0.5205 2.6387 65.4956 2.2243 10.2812 7.4424 49.5468 41.5659 2.0741 1.3797 1.8084 5.9567 9.6959 26.3804 5.6428 6.1620 62.5659 5.7228 10.6422 5.9175 2.8235 3.7255 19.2169 15.0959 2.6693 2.0389 7.6633 9.1804 12.1165 42.1904 13.3402 17.5835 13.7640 6.1002 22.5179 29.6533 89.4851 35.7211 16.0177 89.3188 30.2416 59.8916 32.0567 3.2132 4.5495 30.1766 25.2161 24.6970 31.3979 7.4451 18.6403 9.0309 7.1342 16 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.04 0.03 -0.07 0.01 0.01 -0.05 0.01 0.00 -0.03 0.01 0.01 -0.05 0.03 -0.04 0.07 -0.05 -0.01 0.09 -0.02 0.02 0.02 0.01 0.01 -0.06 -0.21 0.05 0.17 0.02 -0.01 -0.07 0.02 -0.01 -0.03 0.03 -0.03 0.16 0.01 0.00 -0.17 0.04 -0.05 0.21 0.02 -0.02 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