Gaussian 09 GINC-KIMIK2072 CBGUSER 000183889 EM64L-G09RevD.01 14-Oct-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 278.1974999999998 0 1 AuxInfo=1/0/N:22,11,12,13,21,18,19,16,17,15,8,9,20,14,7,6,5,10,4,2,3,1/E:(2,3,4)(6,7)(8,9)(11,12)(20,21)/CRV:1.2,5.2,6.3,7.3,8.3,9.3,10.2,13.3,14.3,19.1/rA:41OOON1CCCCCCCCCC3C2C3C3C3C3C3C2C2HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s5;s3s5;s1s2s3;s6;s6;s6;s10;s4s7;s14;s14;s16;s17;s18s19;s20;s21;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s16;s17;s18;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2363.inp" -scrdir="/scratch/" chk=000183889.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000183889 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 16 16 16 14 12 12 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 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 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 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 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 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 4 5 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 11 12 12 12 13 13 13 14 14 16 16 17 17 18 18 19 19 20 21 22 7 10 8 10 9 10 15 6 7 8 9 11 12 13 15 23 24 25 26 27 14 28 29 30 31 32 33 34 35 36 16 17 18 37 19 38 20 39 20 40 21 22 41 1.449 1.44 1.4528 1.423 1.4559 1.419 1.1539 1.5638 1.56 1.5517 1.5461 1.5401 1.5368 1.5412 1.4716 1.1189 1.103 1.1042 1.1032 1.1039 1.4979 1.0949 1.0979 1.0946 1.0956 1.0959 1.0975 1.0953 1.0973 1.0953 1.4019 1.4023 1.3947 1.0932 1.395 1.0932 1.4078 1.0893 1.4075 1.0896 1.4206 1.2063 1.0334 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 7 8 9 6 6 6 7 7 8 5 5 5 11 11 12 1 1 1 5 5 15 2 2 2 5 5 24 3 3 3 5 5 26 1 1 1 2 2 3 6 6 6 28 28 29 6 6 6 31 31 32 6 6 6 34 34 35 10 10 16 14 14 18 14 14 19 16 16 20 17 17 20 18 18 19 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 10 10 10 7 8 9 8 9 9 11 12 13 12 13 13 5 15 23 15 23 23 5 24 25 24 25 25 5 26 27 26 27 27 2 3 14 3 14 14 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 16 17 17 18 37 37 19 38 38 20 39 39 20 40 40 19 21 21 114.1463 113.202 113.9277 114.552 111.4957 113.3358 104.8555 106.1978 105.6458 109.8202 111.1609 109.4547 108.8373 108.98 108.5467 108.2936 105.9673 104.0164 114.8515 112.6596 110.2306 109.556 105.7256 104.1423 113.2397 113.0042 110.512 108.8179 105.7649 104.1219 113.0986 113.8159 110.4918 106.8914 108.6273 109.4271 109.0394 111.8042 110.922 112.4152 110.7202 112.4911 106.507 107.8639 106.4847 112.7457 112.5572 111.0739 107.4748 106.5942 105.975 112.5784 110.8694 112.1011 106.6891 107.6947 106.5669 119.936 119.2817 120.7812 119.6562 119.6612 120.6821 119.6469 119.6885 120.6642 119.8818 120.2107 119.9075 119.8765 120.1751 119.9484 120.1573 119.9136 119.9291 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A76 A77 A78 A79 A80 A81 4 20 21 4 20 21 15 21 22 15 21 22 7 22 41 7 22 41 12 40 40 12 40 40 -1 -1 -1 -2 -2 -2 181.9775 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9867 179.9766 180.3956 179.9906 179.9832 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 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 10 10 10 7 7 7 10 10 10 8 8 8 10 10 10 9 9 9 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 5 5 5 12 12 12 13 13 13 5 5 5 11 11 11 13 13 13 5 5 5 11 11 11 12 12 12 1 1 2 2 3 3 10 10 17 17 10 10 16 16 14 14 37 37 14 14 38 38 16 16 39 39 17 17 40 40 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 7 7 7 10 10 10 8 8 8 10 10 10 9 9 9 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 5 15 23 2 3 14 5 24 25 1 3 14 5 26 27 1 2 14 11 12 13 11 12 13 11 12 13 1 15 23 1 15 23 1 15 23 2 24 25 2 24 25 2 24 25 3 26 27 3 26 27 3 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 16 17 16 17 16 17 18 37 18 37 19 38 19 38 20 39 20 39 20 40 20 40 19 21 19 21 18 21 18 21 13.4313 -110.279 133.4804 -67.9404 49.584 170.8134 12.0865 -110.2597 133.2304 51.7987 -65.4544 171.5258 12.8058 -108.9887 134.5165 -65.5313 50.6164 174.1619 -61.0894 59.411 179.3092 57.782 178.2825 -61.8193 176.8319 -62.6676 57.2306 171.1018 -70.707 56.6173 48.557 166.7482 -65.9275 -63.0106 55.1806 -177.4952 172.2425 -70.0111 56.6161 -63.252 54.4944 -178.8784 48.7101 166.4565 -66.9163 175.43 -67.351 59.8248 48.806 166.025 -66.7993 -62.2088 55.0103 -177.814 56.6554 175.6442 -65.3451 -65.2416 53.7472 172.7579 176.5463 -64.4649 54.5458 47.3295 -74.4554 166.8955 168.4085 46.6236 -72.0255 -73.1066 165.1086 46.4594 54.7762 174.2078 -66.8338 -65.3406 54.091 173.0494 176.2647 -64.3037 54.6547 99.129 -80.5034 -19.096 161.2715 -141.0406 39.327 -179.7374 0.513 -0.1106 -179.8602 179.7228 -0.5059 0.0936 179.8649 0.0974 -179.9552 179.8444 -0.2083 -0.0637 -179.9837 -179.8327 0.2473 -0.0688 179.9241 179.9837 -0.0234 0.0518 -179.9411 179.9721 -0.0208 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 245 246 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 41 41 41 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= 14535 NPrTT= 74439 LenC2= 12623 LenP2D= 40559. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 7.10D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 245 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00234 0.00238 0.00306 0.00608 0.00677 0.00741 0.00984 0.01067 0.01215 0.01560 0.01988 0.02017 0.02060 0.02066 0.02091 0.02097 0.02116 0.02119 0.03236 0.03882 0.04107 0.04308 0.04505 0.04651 0.04705 0.04957 0.05170 0.05189 0.05231 0.05255 0.05522 0.05574 0.05585 0.05605 0.05677 0.05730 0.06332 0.06891 0.07263 0.07956 0.08190 0.08519 0.09926 0.10588 0.10959 0.11260 0.11421 0.11581 0.11903 0.12088 0.14122 0.14646 0.15367 0.15751 0.15883 0.15999 0.16000 0.16000 0.16001 0.16002 0.16002 0.16009 0.16014 0.16032 0.16212 0.16742 0.17321 0.19918 0.21041 0.22005 0.22971 0.24033 0.24754 0.24916 0.25210 0.26479 0.26577 0.27731 0.28503 0.28600 0.28886 0.30784 0.31735 0.32721 0.32993 0.33252 0.33298 0.33339 0.33376 0.33919 0.33947 0.33977 0.34154 0.34171 0.34223 0.34243 0.34305 0.34439 0.34445 0.34535 0.34738 0.34870 0.34913 0.35470 0.35961 0.39353 0.39927 0.41230 0.41595 0.42295 0.42543 0.44733 0.44925 0.45639 0.47303 1.01237 1.27323 RFO step: Lambda=-1.04745746D-07. 1 2 3 0.00156295 0.00000154 0.00000000 0.00000092 0.00000004 0.00000004 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 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 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 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 2.82816 2.82854 2.81605 2.74498 2.82357 2.75588 2.25380 2.99196 2.97672 2.95073 2.93833 2.94164 2.93816 2.94249 2.79879 2.08918 2.08822 2.08164 2.08661 2.08210 2.84312 2.08990 2.08843 2.08796 2.08675 2.08696 2.08922 2.08824 2.08880 2.08788 2.66995 2.67506 2.66073 2.06582 2.65744 2.06728 2.69099 2.06831 2.69409 2.06808 2.71466 2.33435 2.03012 1.90816 1.90395 1.91793 2.00491 1.95334 1.98890 1.81162 1.84595 1.84285 1.92832 1.95276 1.91835 1.88823 1.89283 1.88168 1.88654 1.89246 1.82985 2.01671 1.93223 1.89641 1.90694 1.89465 1.83692 1.94958 1.95265 1.91887 1.89009 1.89713 1.83632 1.94128 1.97221 1.92225 1.88074 1.88989 1.89808 1.91766 1.94747 1.92838 1.96122 1.90740 1.95896 1.87114 1.88784 1.87321 1.96465 1.96096 1.90365 1.88065 1.87742 1.87252 1.96762 1.90690 1.95079 1.87440 1.88799 1.87222 2.10720 2.08111 2.09446 2.09595 2.08059 2.10662 2.09568 2.08535 2.10214 2.10288 2.09976 2.08054 2.10279 2.09962 2.08077 2.07460 2.10448 2.10410 3.17551 3.14128 3.14055 3.16838 3.14068 3.14063 0.47234 -1.72594 2.53403 -1.33371 0.73973 2.83579 0.48391 -1.64604 2.58337 0.75493 -1.30065 2.83747 0.48831 -1.62288 2.60172 -1.32027 0.72962 2.88590 -1.25689 0.84809 2.93803 0.80309 2.90807 -1.28517 2.89255 -1.28566 0.80429 2.83510 -1.32481 0.84009 0.69680 2.82007 -1.29821 -1.23888 0.88439 3.04929 2.84646 -1.34017 0.81949 -1.26469 0.83186 2.99153 0.67326 2.76982 -1.35370 2.91567 -1.28391 0.88863 0.69677 2.78038 -1.33027 -1.21674 0.86687 3.03941 0.99081 3.06563 -1.14156 -1.15229 0.92254 2.99853 3.09439 -1.11397 0.96202 0.94446 -1.18250 3.02678 3.07260 0.94565 -1.12825 -1.16688 2.98935 0.91545 0.96195 3.04456 -1.16925 -1.14781 0.93480 3.00417 3.09466 -1.10591 0.96346 1.74460 -1.36600 -0.32762 2.84496 -2.46655 0.70603 -3.11317 0.03435 -0.00280 -3.13846 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0.00003 -0.00010 0.00005 -0.00008 -0.00005 0.00008 -0.00006 0.00007 -0.00040 0.00005 -0.00002 -0.00017 -0.00017 0.00025 0.00001 -0.00004 0.00005 -0.00003 0.00005 0.00009 0.00009 0.00015 0.00016 0.00002 0.00003 -0.00001 -0.00001 0.00003 -0.00012 0.00001 -0.00003 0.00001 -0.00001 0.00002 -0.00004 0.00000 -0.00001 0.00001 -0.00002 0.00003 0.00003 0.00002 0.00002 0.00001 0.00004 0.00000 0.00005 0.00000 0.00002 0.00003 0.00003 0.00004 -0.00009 -0.00013 -0.00004 0.00002 0.00017 -0.00011 -0.00011 0.00005 -0.00011 -0.00004 0.00020 -0.00008 0.00003 0.00000 -0.00008 0.00024 0.00009 -0.00004 -0.00014 -0.00003 -0.00007 0.00013 -0.00014 0.00019 -0.00007 -0.00005 -0.00001 0.00006 -0.00009 0.00011 -0.00002 -0.00006 -0.00006 -0.00013 0.00008 0.00002 0.00013 -0.00005 -0.00001 0.00001 -0.00007 0.00006 -0.00005 0.00008 -0.00004 0.00001 0.00001 -0.00001 0.00005 -0.00002 0.00010 0.00001 -0.00015 0.00000 -0.00002 0.00005 0.00007 -0.00009 0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00002 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0.00003 -0.00010 0.00005 -0.00008 -0.00005 0.00008 -0.00006 0.00007 2.82776 2.82858 2.81603 2.74480 2.82341 2.75613 2.25382 2.99192 2.97676 2.95070 2.93838 2.94173 2.93825 2.94264 2.79895 2.08919 2.08825 2.08163 2.08660 2.08213 2.84300 2.08991 2.08841 2.08798 2.08674 2.08698 2.08919 2.08823 2.08879 2.08789 2.66993 2.67509 2.66076 2.06584 2.65746 2.06729 2.69103 2.06831 2.69414 2.06808 2.71468 2.33439 2.03015 1.90820 1.90386 1.91780 2.00487 1.95336 1.98907 1.81151 1.84584 1.84289 1.92821 1.95272 1.91856 1.88816 1.89286 1.88168 1.88646 1.89270 1.82994 2.01667 1.93209 1.89638 1.90687 1.89478 1.83678 1.94977 1.95257 1.91882 1.89008 1.89719 1.83623 1.94139 1.97220 1.92219 1.88067 1.88975 1.89817 1.91767 1.94761 1.92833 1.96121 1.90741 1.95889 1.87120 1.88779 1.87329 1.96460 1.96097 1.90366 1.88064 1.87747 1.87250 1.96772 1.90691 1.95065 1.87440 1.88797 1.87228 2.10728 2.08101 2.09449 2.09594 2.08060 2.10663 2.09567 2.08537 2.10213 2.10290 2.09975 2.08053 2.10280 2.09961 2.08077 2.07457 2.10449 2.10413 3.17603 3.14131 3.14066 3.16873 3.14065 3.14058 0.47285 -1.72547 2.53439 -1.33398 0.73936 2.83534 0.48447 -1.64576 2.58372 0.75448 -1.30092 2.83716 0.48875 -1.62260 2.60208 -1.32044 0.72931 2.88573 -1.25626 0.84852 2.93857 0.80357 2.90835 -1.28478 2.89322 -1.28518 0.80487 2.83469 -1.32501 0.83969 0.69646 2.81994 -1.29853 -1.23919 0.88430 3.04900 2.84629 -1.34010 0.81958 -1.26496 0.83183 2.99151 0.67284 2.76963 -1.35387 2.91537 -1.28408 0.88845 0.69648 2.78023 -1.33043 -1.21688 0.86687 3.03940 0.99096 3.06585 -1.14128 -1.15196 0.92293 2.99898 3.09474 -1.11355 0.96251 0.94409 -1.18283 3.02647 3.07202 0.94510 -1.12879 -1.16747 2.98879 0.91490 0.96184 3.04453 -1.16930 -1.14792 0.93477 3.00412 3.09463 -1.10587 0.96348 1.74707 -1.36380 -0.32521 2.84711 -2.46422 0.70809 -3.11338 0.03407 -0.00275 -3.13849 3.11348 -0.03341 0.00239 3.13868 0.00294 -3.14022 3.13859 -0.00457 -0.00221 -3.14141 -3.13845 0.00554 -0.00272 3.13801 3.14042 -0.00203 0.00235 -3.13838 3.14158 0.00085 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000013 0.008297 0.001563 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.366720e-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 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 4 5 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 11 12 12 12 13 13 13 14 14 16 16 17 17 18 18 19 19 20 21 22 7 10 8 10 9 10 15 6 7 8 9 11 12 13 15 23 24 25 26 27 14 28 29 30 31 32 33 34 35 36 16 17 18 37 19 38 20 39 20 40 21 22 41 1.4966 1.4968 1.4902 1.4526 1.4942 1.4584 1.1927 1.5833 1.5752 1.5615 1.5549 1.5566 1.5548 1.5571 1.4811 1.1055 1.105 1.1016 1.1042 1.1018 1.5045 1.1059 1.1052 1.1049 1.1043 1.1044 1.1056 1.105 1.1053 1.1049 1.4129 1.4156 1.408 1.0932 1.4063 1.094 1.424 1.0945 1.4257 1.0944 1.4365 1.2353 1.0743 -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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 7 8 9 6 6 6 7 7 8 5 5 5 11 11 12 1 1 1 5 5 15 2 2 2 5 5 24 3 3 3 5 5 26 1 1 1 2 2 3 6 6 6 28 28 29 6 6 6 31 31 32 6 6 6 34 34 35 10 10 16 14 14 18 14 14 19 16 16 20 17 17 20 18 18 19 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 10 10 10 7 8 9 8 9 9 11 12 13 12 13 13 5 15 23 15 23 23 5 24 25 24 25 25 5 26 27 26 27 27 2 3 14 3 14 14 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 16 17 17 18 37 37 19 38 38 20 39 39 20 40 40 19 21 21 109.3296 109.0883 109.8891 114.8729 111.9182 113.9555 103.798 105.7652 105.5875 110.4846 111.8849 109.9134 108.1876 108.4511 107.8124 108.091 108.4301 104.8429 115.5492 110.7087 108.6564 109.2594 108.5555 105.2479 111.7025 111.8785 109.9431 108.2942 108.6976 105.2131 111.2272 112.9994 110.1367 107.7582 108.2825 108.7523 109.8735 111.5819 110.488 112.3699 109.2857 112.2402 107.2086 108.1654 107.3271 112.5659 112.3546 109.0712 107.7533 107.5681 107.2874 112.7363 109.2574 111.7723 107.395 108.1739 107.2705 120.7338 119.2386 120.0037 120.0892 119.2093 120.7006 120.0737 119.4818 120.4439 120.4862 120.3073 119.2064 120.4811 120.2992 119.2195 118.8657 120.578 120.5563 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A76 A77 A78 A79 A80 4 20 21 4 20 15 21 22 15 21 7 22 41 7 22 12 40 40 12 40 -1 -1 -1 -2 -2 181.9432 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.9822 179.9404 181.535 179.9475 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 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 10 10 10 7 7 7 10 10 10 8 8 8 10 10 10 9 9 9 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 5 5 5 12 12 12 13 13 13 5 5 5 11 11 11 13 13 13 5 5 5 11 11 11 12 12 12 1 1 2 2 3 3 10 10 17 17 10 10 16 16 14 14 37 37 14 14 38 38 16 16 39 39 17 17 40 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 7 7 7 10 10 10 8 8 8 10 10 10 9 9 9 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 5 15 23 2 3 14 5 24 25 1 3 14 5 26 27 1 2 14 11 12 13 11 12 13 11 12 13 1 15 23 1 15 23 1 15 23 2 24 25 2 24 25 2 24 25 3 26 27 3 26 27 3 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 16 17 16 17 16 17 18 37 18 37 19 38 19 38 20 39 20 39 20 40 20 40 19 21 19 21 18 21 18 27.0628 -98.8891 145.1895 -76.4157 42.3832 162.479 27.7261 -94.3113 148.016 43.2543 -74.522 162.5748 27.9782 -92.9843 149.0674 -75.6461 41.8043 165.3497 -72.0146 48.5919 168.337 46.0137 166.6202 -73.6348 165.7308 -73.6627 46.0823 162.4393 -75.9062 48.1336 39.9237 161.5782 -74.382 -70.9827 50.6718 174.7117 163.0902 -76.7863 46.9535 -72.4612 47.6623 171.402 38.5752 158.6987 -77.5615 167.0555 -73.5626 50.9149 39.922 159.3039 -76.2187 -69.7139 49.668 174.1454 56.7691 175.6479 -65.4066 -66.0213 52.8575 171.803 177.2956 -63.8256 55.1199 54.1134 -67.7523 173.422 176.0473 54.1816 -64.6441 -66.8572 171.2771 52.4514 55.1159 174.4406 -66.9932 -65.7644 53.5602 172.1264 177.3112 -63.3642 55.202 99.9584 -78.2662 -18.7711 163.0043 -141.3228 40.4526 -178.3715 1.9682 -0.1604 -179.8207 178.379 -1.9291 0.1412 179.8331 0.1699 -179.9185 179.825 -0.2633 -0.1311 -179.9943 -179.82 0.3168 -0.1573 179.8009 179.9301 -0.1117 0.138 -179.8202 180.0027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 278.1974999999998 AuxInfo=1/0/N:22,11,12,13,21,18,19,16,17,15,8,9,20,14,7,6,5,10,4,2,3,1/E:(2,3,4)(6,7)(8,9)(11,12)(20,21)/CRV:1.2,5.2,6.3,7.3,8.3,9.3,10.2,13.3,14.3,19.1/rA:41OOON1CCCCCCCCCC3C2C3C3C3C3C3C2C2HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s5;s3s5;s1s2s3;s6;s6;s6;s10;s4s7;s14;s14;s16;s17;s18s19;s20;s21;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s16;s17;s18;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.299790 0.000000 2.322148 2.314264 0.000000 3.315514 5.189025 3.898844 0.000000 2.439721 2.455113 2.441751 3.587759 0.000000 3.857845 3.841381 3.853564 4.079537 1.563826 0.000000 1.448972 2.869398 2.725957 2.625173 1.560026 2.628049 0.000000 2.689206 1.452761 2.852541 4.931877 1.551742 2.575240 2.466347 0.000000 2.868217 2.725400 1.455879 3.679177 1.546103 2.598363 2.483902 2.468278 0.000000 1.439959 1.422968 1.419006 4.237096 2.554136 4.117201 2.424873 2.400880 2.410177 0.000000 4.328705 4.376156 4.980412 4.784018 2.539820 1.540091 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4.650429 4.231370 6.980677 8.129343 7.411406 6.012373 6.388442 7.536172 7.048330 7.970682 6.665370 4.331026 0.000000 5.423917 4.831308 5.763024 8.399952 7.117309 8.629268 6.855809 6.207164 6.941198 4.710075 8.997765 9.640496 9.174185 3.437942 7.644019 2.176180 3.921144 1.094504 3.443854 2.178715 2.703551 3.579768 7.325957 6.282435 6.700427 7.029717 7.808110 8.825855 10.097519 8.631838 9.629587 9.654987 10.651816 8.695356 10.216165 9.297578 2.518465 5.015053 0.000000 5.184029 5.855492 4.882767 6.402877 7.047941 8.576748 6.372312 7.077769 6.372533 4.692447 9.447284 8.944090 9.293447 3.438812 6.260119 3.921166 2.174423 3.443563 1.094381 2.180231 2.704925 3.580439 7.134459 7.446306 7.860494 6.847544 6.678738 9.205883 10.473424 9.579435 8.524500 8.833373 10.036131 9.279176 10.366130 9.042702 5.014258 2.512698 4.345073 0.000000 8.655052 8.749538 8.714143 10.675345 10.659849 12.242773 10.088290 10.157031 10.161711 8.088860 12.842907 12.916681 12.870439 6.584901 10.345510 6.004909 6.003245 4.636065 4.635896 3.746112 2.309578 1.074291 10.659129 10.322142 10.781476 10.394667 10.720997 12.567350 13.938739 12.689658 12.655455 12.812076 14.003571 12.575382 13.960852 12.761392 6.792310 6.787687 4.482048 4.481246 0.000000 0.8029735 0.1435365 0.1325586 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= 245 245 245 245 245 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 14535 NPrTT= 74439 LenC2= 12575 LenP2D= 40307. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 7.59D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 247 247 247 247 247 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -975.951622539864 -976.034046606745 -0.082424066881 -976.217609404418 -0.183562797673 -975.413931945628 0.803677458789 -976.216893776066 -0.802961830438 -976.318642548138 -0.101748772071 -976.319108768709 -0.000466220571 -976.319266495105 -0.000157726396 -976.319288857455 -0.000022362351 -976.319221469665 0.000067387791 -976.319226068153 -0.000004598488 -976.319222238204 0.000003829949 -976.319229980074 -0.000007741870 -976.319230124765 -0.000000144691 -976.319230133858 -0.000000009093 -976.319230134567 -0.000000000709 -976.319230134576 -0.000000000009 -976.319230134601 -0.000000000025 -976.319230135 18 9.726875032611e+02 -5.906507683790e+03 2.141747032831e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221420 IEndB= 221420 NGot= 402653184 MDV= 402515227 LenX= 402515227 LenY= 402448222 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.62249677e+00 -1.48257479e+00 1.41158804e-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 34 35 36 37 38 39 40 41 8 8 8 7 6 6 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 1 1 1 1 1 1 0.023810493 0.016137474 0.027160566 0.024479613 -0.024537747 -0.001033320 0.021291310 0.015655213 -0.022104477 -0.011320793 0.083051319 -0.024099129 -0.006732593 -0.004761441 -0.001360581 -0.001154519 -0.001098335 0.000482082 -0.008500877 0.000037499 0.005989678 -0.002192870 -0.003358547 0.003919376 -0.003691705 0.000217936 -0.005538723 -0.004028303 -0.004810751 -0.001343962 -0.004555479 -0.001838983 0.002270576 -0.005375749 0.005350461 -0.000638021 -0.002887565 -0.002884991 -0.002802903 -0.007686083 -0.003681356 -0.000895841 0.005573969 -0.074765190 0.024673204 -0.004682787 -0.006930799 0.004573814 -0.005577267 0.006743039 -0.003909045 0.000332861 -0.006067906 0.004100920 -0.001758782 0.007095544 -0.004239115 0.008260898 0.000095923 0.000428300 -0.041941402 -0.003381633 -0.000822379 0.023011915 0.001815920 0.000416675 -0.003799612 0.002030605 -0.009571890 -0.006511562 -0.000009901 0.001014116 -0.004897140 0.002227042 0.002943570 -0.006639814 -0.000957784 0.000715965 -0.005037147 -0.003056083 0.000000509 0.001580442 0.004466720 0.004378016 -0.004832331 0.000672201 -0.001896784 0.002358181 -0.006260535 0.001647708 0.001456691 0.002164523 -0.004304071 0.001189833 0.003307283 0.003529516 -0.004940594 -0.003850732 -0.000481056 0.001495509 -0.005098233 0.000915849 -0.005219901 0.001006217 0.001893924 0.001477587 0.002080886 -0.005848903 -0.000728154 0.000391359 -0.000700769 -0.000512496 -0.000208437 -0.000278319 0.002666535 -0.001692597 0.001221915 0.002242637 0.001935227 -0.001024853 0.033977049 0.002769591 0.000617862 0.083051319 0.013590586 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -976.340631407876 -976.340657612168 -0.000026204293 -976.340656775913 0.000000836255 -976.340598490965 0.000058284948 -976.340601013626 -0.000002522661 -976.340586253936 0.000014759691 -976.340604233539 -0.000017979603 -976.340604903124 -0.000000669585 -976.340604903786 -0.000000000662 -976.340604903899 -0.000000000113 -976.340604903936 -0.000000000038 -976.340604904 11 9.713992925742e+02 -5.865119026149e+03 2.121921780883e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221420 IEndB= 221420 NGot= 402653184 MDV= 402515227 LenX= 402515227 LenY= 402448222 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. Fock matrices will be formed incrementally for 20 cycles. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V -18.796054 -18.794159 -18.791455 -14.025273 -10.064936 -10.011387 -9.972133 -9.968220 -9.961861 -9.956670 -9.951894 -9.938329 -9.925308 -9.916569 -9.914793 -9.914219 -9.912715 -9.912202 -9.909278 -9.908094 -9.907759 -9.902363 -1.030087 -0.935880 -0.932876 -0.845969 -0.804989 -0.788839 -0.743657 -0.715119 -0.684138 -0.676161 -0.669071 -0.653854 -0.636763 -0.629379 -0.625252 -0.571896 -0.556873 -0.528280 -0.522331 -0.503123 -0.496392 -0.495046 -0.464315 -0.456352 -0.446553 -0.442372 -0.428847 -0.413190 -0.407093 -0.403726 -0.397107 -0.392638 -0.380954 -0.375887 -0.370822 -0.367731 -0.363432 -0.359739 -0.342924 -0.342380 -0.330889 -0.328674 -0.322518 -0.320271 -0.313319 -0.310492 -0.304960 -0.301472 -0.300886 -0.287993 -0.277829 -0.251660 -0.244914 -0.243964 -0.233236 -0.228703 -0.211891 -0.072791 -0.043367 -0.041947 -0.024959 0.005929 0.024189 0.035317 0.038004 0.041005 0.070286 0.078592 0.082064 0.088897 0.091750 0.093086 0.095750 0.100156 0.103941 0.105253 0.106042 0.113109 0.118432 0.123471 0.131336 0.132986 0.141474 0.149589 0.152975 0.154633 0.161231 0.172247 0.174979 0.177244 0.181097 0.185873 0.189509 0.189927 0.200950 0.205161 0.212098 0.221020 0.224882 0.231055 0.242826 0.252607 0.262201 0.265189 0.269634 0.274212 0.282290 0.284513 0.288686 0.293065 0.304289 0.311533 0.315885 0.318659 0.325190 0.329641 0.339336 0.347810 0.352718 0.353835 0.358941 0.366766 0.368807 0.369668 0.376639 0.381922 0.388229 0.391461 0.393068 0.398546 0.404676 0.409327 0.414216 0.419239 0.425218 0.431193 0.446313 0.447799 0.454139 0.464067 0.473765 0.489815 0.505322 0.512520 0.521840 0.531203 0.535144 0.564716 0.565069 0.580198 0.600591 0.605528 0.609809 0.628155 0.641791 0.658906 0.662075 0.687325 0.689865 0.698404 0.723083 0.755088 0.762168 0.779068 0.806119 0.820845 0.855116 0.860985 0.866767 0.889771 0.900190 0.906855 0.909389 0.933750 0.951228 0.954566 0.968804 0.976595 0.978589 0.988027 1.001070 1.012084 1.023207 1.034721 1.056320 1.072154 1.084105 1.102896 1.115205 1.137775 1.146497 1.151584 1.159591 1.173055 1.180118 1.187342 1.198982 1.213702 1.224211 1.242662 1.255560 1.275065 1.297807 1.310316 1.322351 1.350650 1.365194 1.367278 1.396460 1.440320 1.485631 1.727909 1.821978 2.030573 22.288649 22.425115 22.478376 22.527492 22.549577 22.563759 22.572551 22.575340 22.606752 22.635226 22.641721 22.647950 22.656363 22.670400 22.693620 22.729072 22.762585 22.786244 31.494280 41.525222 41.570083 41.655937 29.115689 29.115528 29.115524 22.047521 15.961014 15.958382 15.957296 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13252 0.85909 0.95618 0.93462 0.97582 1.24094 1.15674 0.22987 0.39251 0.33691 1.13241 0.85922 0.94686 0.92450 1.01941 1.06511 1.32174 0.26204 0.25879 0.44624 1.13244 0.85919 0.94868 0.92655 1.01708 1.27919 1.10307 0.25259 0.42266 0.28155 1.16045 0.82958 0.95420 0.76308 0.81450 1.02921 0.85999 0.21705 0.16842 0.21536 1.17439 0.81384 0.72090 0.54001 0.88335 0.83102 0.85167 0.07501 -0.01758 -0.06451 1.17442 0.81392 0.72128 0.53991 0.81969 0.86663 0.86061 0.07393 -0.03120 -0.03259 1.17443 0.81390 0.73922 0.59969 0.75036 0.85721 0.95185 0.03014 0.04826 0.17507 1.17441 0.81401 0.73936 0.66052 0.70150 0.92829 0.95107 0.06678 0.13672 0.19671 1.17440 0.81401 0.73870 0.66341 0.70525 0.96722 0.91162 0.07046 0.22724 0.10365 1.17469 0.81360 0.76899 0.50292 0.93042 0.72927 0.73105 0.04464 0.10233 0.08511 1.17425 0.81423 0.72230 0.72322 0.91690 0.91438 0.87412 0.22756 0.22381 0.15117 1.17424 0.81424 0.72185 0.72538 0.90656 0.87830 0.92338 0.21185 0.12832 0.23659 1.17425 0.81423 0.72215 0.72512 0.91677 0.89475 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0.51145 0.22422 0.51422 0.23550 0.51394 0.23399 0.49817 0.22072 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 34 35 36 37 38 39 40 41 O O O N C C 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 H H H H H H -0.215191 -0.236331 -0.223003 -0.011837 0.191905 0.193405 -0.140145 -0.369365 -0.375949 0.116975 -0.741952 -0.720706 -0.737652 0.375231 -0.128645 -0.384062 -0.338672 -0.379853 -0.382851 0.300730 0.112181 -0.465685 0.270593 0.243532 0.232487 0.249580 0.239364 0.214622 0.226193 0.230240 0.223133 0.226441 0.221856 0.211809 0.223561 0.232125 0.268145 0.264330 0.250282 0.252068 0.281114 0.00000 -1.70200181e+00 -1.51513672e+00 2.96279658e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3261 -3.8511 0.7531 5.8406 -104.9057 -139.7745 -130.2931 11.0361 -0.9089 -1.6119 20.0854 -14.7834 -5.3020 11.0361 -0.9089 -1.6119 78.6334 -45.6391 13.3836 42.1899 -12.7825 11.6668 -8.9582 2.6097 13.1766 -18.1935 -7779.1014 -1519.3861 -616.4237 42.8425 -21.1790 14.0941 62.0995 -64.0327 57.4886 -1827.0518 -1708.6420 -319.5405 -13.6440 -41.1166 -47.3818 0 -976.3406049 7.594E-9 2.686E-5 14.9329915,-10.9910928,-3.9418987,8.2050436,-0.6757686,-1.1984335 C01 [X(C18H19N1O3)] -1.7020018 -1.5151367 0.2962797 @ -0.000097621 -0.000000961 -0.000023782 0.000013940 0.000047700 -0.000015660 -0.000052948 0.000027553 -0.000084371 0.000016970 0.000036481 0.000004830 0.000004832 -0.000018709 -0.000019087 0.000046424 -0.000011002 -0.000004439 0.000124326 -0.000028833 0.000044618 -0.000005765 0.000050920 0.000032830 0.000041820 -0.000011231 0.000041216 0.000049699 -0.000098977 0.000064624 -0.000027569 0.000004416 0.000032701 -0.000036629 0.000032778 -0.000000106 -0.000043497 -0.000040550 -0.000012117 -0.000026426 -0.000009059 0.000017298 -0.000041838 0.000002936 -0.000032577 -0.000010577 -0.000007855 -0.000029839 -0.000014304 0.000016546 -0.000001247 -0.000002789 -0.000006529 -0.000002436 -0.000010157 0.000011450 -0.000011284 0.000025108 -0.000005252 -0.000010322 -0.000027415 -0.000001537 -0.000007662 0.000017507 0.000005415 -0.000012016 -0.000011048 -0.000007058 -0.000001246 -0.000003599 -0.000015908 0.000013701 0.000008440 0.000003355 0.000000877 0.000003284 0.000012274 -0.000009033 -0.000001890 0.000007835 -0.000005875 0.000005640 -0.000001320 0.000003824 0.000011541 0.000002123 0.000000518 0.000012157 -0.000001520 0.000007480 0.000000904 -0.000000380 0.000008533 -0.000002100 -0.000001017 0.000006280 0.000013932 -0.000001843 0.000010297 -0.000006415 -0.000003028 -0.000001456 0.000007611 0.000002226 0.000012128 0.000006035 0.000008122 0.000005755 -0.000001092 -0.000003429 0.000001709 -0.000002253 0.000004611 -0.000002727 0.000001905 -0.000000832 -0.000006563 -0.000001417 0.000001125 -0.000005552 0.000015276 -0.000001040 -0.000009822 278.1974999999998 AuxInfo=1/0/N:22,11,12,13,21,18,19,16,17,15,8,9,20,14,7,6,5,10,4,2,3,1/E:(2,3,4)(6,7)(8,9)(11,12)(20,21)/CRV:1.2,5.2,6.3,7.3,8.3,9.3,10.2,13.3,14.3,19.1/rA:41OOON1CCCCCCCCCC3C2C3C3C3C3C3C2C2HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s5;s3s5;s1s2s3;s6;s6;s6;s10;s4s7;s14;s14;s16;s17;s18s19;s20;s21;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s16;s17;s18;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000183889 EM64L-G09RevD.01 14-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C18H19NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.1974999999998 0 1 AuxInfo=1/0/N:22,11,12,13,21,18,19,16,17,15,8,9,20,14,7,6,5,10,4,2,3,1/E:(2,3,4)(6,7)(8,9)(11,12)(20,21)/CRV:1.2,5.2,6.3,7.3,8.3,9.3,10.2,13.3,14.3,19.1/rA:41OOON1CCCCCCCCCC3C2C3C3C3C3C3C2C2HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s5;s3s5;s1s2s3;s6;s6;s6;s10;s4s7;s14;s14;s16;s17;s18s19;s20;s21;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s16;s17;s18;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3244.inp" -scrdir="/scratch/" chk=000183889-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 000183889 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 16 16 16 14 12 12 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 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 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 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 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| 0.000377 0.000090 0.119017 0.027028 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.687394e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1795.4573485887 258 604 258 79 79 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 41 41 41 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 0 0 0 0 0 0 0 0 278.1974999999998 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8.919270 10.310048 11.514822 2.244335 2.741059 3.598943 4.870826 4.726409 0.000000 5.449792 5.474233 5.991251 5.781011 3.535887 2.186524 4.216792 3.997688 4.796845 5.969203 1.105152 2.683795 2.782123 7.435232 4.954779 8.084590 8.351603 9.475951 9.703543 10.226594 11.647582 12.872191 3.810121 3.873531 3.962915 5.061525 5.019607 1.779784 0.000000 4.604812 4.124384 5.253236 5.984795 2.894578 2.223944 3.756225 2.653837 4.244850 4.926219 1.104903 3.502941 2.754860 6.307654 4.926542 6.728793 7.418203 8.118037 8.697472 9.023526 10.422617 11.632998 3.435871 2.406485 2.495993 4.357931 4.843619 1.790474 1.780313 0.000000 4.636497 5.218873 4.107567 3.150400 2.835532 2.225874 3.277311 4.346704 2.964640 4.919962 3.508451 1.104259 2.841774 6.297075 2.893262 7.454965 6.654979 8.721326 8.045493 8.998530 10.393515 11.601107 3.718388 4.884982 4.687095 3.605518 2.314858 3.840077 3.737964 4.397731 0.000000 4.311846 5.352182 4.739206 3.076952 2.940174 2.223330 2.821433 4.278527 3.812583 5.084870 2.741801 1.104370 3.498905 6.467706 2.636524 7.521659 6.930938 8.800962 8.299302 9.162102 10.554070 11.759419 2.706150 4.402870 4.806972 4.604446 3.540614 2.613297 2.947809 3.807680 1.784020 0.000000 5.587860 5.996394 5.491615 4.515753 3.547020 2.182431 4.124341 4.777191 4.204491 6.025081 2.779316 1.105569 2.669239 7.496017 4.116302 8.493014 8.060922 9.836892 9.464098 10.289704 11.711577 12.936763 4.136531 5.076609 4.916588 4.641403 3.853535 3.246392 2.483814 3.752955 1.782879 1.779766 0.000000 5.146215 3.958299 4.506495 6.118776 2.808404 2.230636 4.347015 2.882871 3.179318 4.780117 2.849292 3.506364 1.105047 6.160727 5.214473 6.725946 7.153546 8.100882 8.458460 8.894904 10.300460 11.515386 4.688015 3.575141 2.175706 2.707834 3.664685 3.856538 3.245155 2.630340 3.848809 4.398270 3.721412 0.000000 5.993967 5.391003 5.501636 6.087080 3.528896 2.186700 4.829003 4.143805 4.033871 5.947684 2.695891 2.764422 1.105347 7.419239 5.377537 8.156297 8.263760 9.545991 9.636612 10.232128 11.660572 12.890427 4.996682 4.637523 3.714866 3.867522 4.090118 3.744930 2.492090 2.975648 3.235413 3.739187 2.456169 1.781362 0.000000 5.292207 4.615790 4.180951 5.262942 2.890629 2.218449 4.282091 3.739682 2.700812 4.950945 3.504904 2.734300 1.104859 6.341772 4.638703 7.213679 7.029979 8.541288 8.385032 9.079575 10.485946 11.701286 4.833537 4.571913 3.438989 2.417832 2.616022 4.395663 3.757152 3.816265 2.612726 3.800402 2.938851 1.789821 1.779787 0.000000 3.534988 2.416492 3.985255 6.799717 4.797651 6.233375 4.782384 3.726063 4.847257 2.736584 6.543341 7.376173 6.758768 2.167659 5.840367 1.093187 3.434757 2.179269 3.919878 3.453233 4.660781 5.783634 5.232308 3.830491 4.203672 4.908267 5.843917 6.465732 7.633507 6.134861 7.487192 7.473868 8.329685 6.255945 7.768801 7.000242 0.000000 3.163370 4.097811 2.565602 4.102933 4.701661 6.167675 4.069377 5.047044 4.000770 2.713169 7.153673 6.449908 6.925626 2.173677 3.872278 3.436927 1.093957 3.920553 2.175611 3.452373 4.658459 5.780307 4.968756 5.537473 5.879786 4.650429 4.231370 6.980677 8.129343 7.411407 6.012374 6.388442 7.536172 7.048329 7.970683 6.665370 4.331026 0.000000 5.423917 4.831309 5.763024 8.399952 7.117310 8.629269 6.855809 6.207164 6.941198 4.710075 8.997765 9.640496 9.174185 3.437942 7.644018 2.176180 3.921144 1.094504 3.443854 2.178715 2.703550 3.579767 7.325957 6.282436 6.700427 7.029717 7.808110 8.825856 10.097520 8.631838 9.629588 9.654988 10.651816 8.695357 10.216165 9.297578 2.518466 5.015052 0.000000 5.184029 5.855492 4.882767 6.402877 7.047941 8.576748 6.372313 7.077770 6.372533 4.692446 9.447283 8.944089 9.293447 3.438812 6.260118 3.921166 2.174423 3.443563 1.094381 2.180231 2.704926 3.580439 7.134459 7.446306 7.860493 6.847544 6.678737 9.205883 10.473424 9.579435 8.524500 8.833373 10.036130 9.279176 10.366130 9.042702 5.014258 2.512698 4.345073 0.000000 8.655053 8.749538 8.714143 10.675345 10.659849 12.242774 10.088291 10.157031 10.161711 8.088860 12.842907 12.916681 12.870439 6.584902 10.345509 6.004908 6.003246 4.636065 4.635897 3.746112 2.309577 1.074292 10.659129 10.322142 10.781476 10.394667 10.720997 12.567350 13.938739 12.689659 12.655456 12.812076 14.003571 12.575382 13.960852 12.761393 6.792311 6.787687 4.482047 4.481246 0.000000 C18H19NO3 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 0 0 0 0 0 0 0 0 278.1974999999998 AuxInfo=1/0/N:22,11,12,13,21,18,19,16,17,15,8,9,20,14,7,6,5,10,4,2,3,1/E:(2,3,4)(6,7)(8,9)(11,12)(20,21)/CRV:1.2,5.2,6.3,7.3,8.3,9.3,10.2,13.3,14.3,19.1/rA:41OOON1CCCCCCCCCC3C2C3C3C3C3C3C2C2HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s5;s3s5;s1s2s3;s6;s6;s6;s10;s4s7;s14;s14;s16;s17;s18s19;s20;s21;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s16;s17;s18;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8029736 0.1435365 0.1325586 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= 14535 NPrTT= 74439 LenC2= 12575 LenP2D= 40307. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 7.59D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 247 247 247 247 247 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -975.995112183451 -976.051561562956 -0.056449379505 -976.216607680503 -0.165046117548 -975.555193184957 0.661414495547 -976.272356945864 -0.717163760908 -976.340412915058 -0.068055969193 -976.340612025535 -0.000199110478 -976.340730072920 -0.000118047385 -976.340766803593 -0.000036730672 -976.340773189092 -0.000006385499 -976.340725048676 0.000048140415 -976.340732187654 -0.000007138978 -976.340727798107 0.000004389547 -976.340732550614 -0.000004752507 -976.340732741859 -0.000000191244 -976.340732742899 -0.000000001040 -976.340732743259 -0.000000000360 -976.340732743271 -0.000000000012 -976.340732743250 0.000000000021 -976.340732743 19 9.713985657444e+02 -5.865117729815e+03 2.121921082739e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 221848 IEndB= 221848 NGot= 402653184 MDV= 402514799 LenX= 402514799 LenY= 402447794 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652512 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.41D-14 1.00D-09 XBig12= 5.47D+02 1.73D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.41D-14 1.00D-09 XBig12= 1.82D+02 3.66D+00. 123 vectors produced by pass 2 Test12= 1.41D-14 1.00D-09 XBig12= 1.90D+00 1.59D-01. 123 vectors produced by pass 3 Test12= 1.41D-14 1.00D-09 XBig12= 2.07D-03 7.27D-03. 84 vectors produced by pass 4 Test12= 1.41D-14 1.00D-09 XBig12= 7.54D-07 7.49D-05. 10 vectors produced by pass 5 Test12= 1.41D-14 1.00D-09 XBig12= 8.14D-11 8.75D-07. 2 vectors produced by pass 6 Test12= 1.41D-14 1.00D-09 XBig12= 1.55D-14 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 588 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 320.895 -2.876 183.167 3.319 11.363 129.672 512.480 -4.267 367.081 8.649 41.313 226.964 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6128.100S 2017-10-14T20:29:17.000+02:00 -18.79606 -18.79418 -18.79149 -14.02527 -10.06495 -10.01139 -9.97215 -9.96824 -9.96188 -9.95667 -9.95190 -9.93833 -9.92531 -9.91657 -9.91480 -9.91422 -9.91272 -9.91220 -9.90928 -9.90810 -9.90776 -9.90238 -1.03010 -0.93589 -0.93289 -0.84596 -0.80500 -0.78884 -0.74366 -0.71512 -0.68414 -0.67617 -0.66907 -0.65385 -0.63677 -0.62938 -0.62526 -0.57190 -0.55687 -0.52828 -0.52233 -0.50313 -0.49639 -0.49506 -0.46432 -0.45636 -0.44657 -0.44238 -0.42885 -0.41319 -0.40710 -0.40373 -0.39711 -0.39264 -0.38096 -0.37589 -0.37083 -0.36773 -0.36343 -0.35975 -0.34292 -0.34238 -0.33089 -0.32868 -0.32252 -0.32027 -0.31331 -0.31049 -0.30496 -0.30148 -0.30089 -0.28799 -0.27783 -0.25167 -0.24492 -0.24397 -0.23324 -0.22872 -0.21189 -0.07280 -0.04337 -0.04195 -0.02495 0.00593 0.02418 0.03531 0.03800 0.04100 0.07027 0.07859 0.08206 0.08889 0.09175 0.09308 0.09575 0.10015 0.10393 0.10524 0.10604 0.11310 0.11843 0.12346 0.13133 0.13298 0.14146 0.14958 0.15296 0.15463 0.16123 0.17224 0.17498 0.17724 0.18109 0.18586 0.18950 0.18992 0.20094 0.20515 0.21209 0.22101 0.22486 0.23106 0.24282 0.25260 0.26216 0.26517 0.26963 0.27421 0.28228 0.28452 0.28865 0.29303 0.30428 0.31152 0.31587 0.31864 0.32514 0.32961 0.33932 0.34778 0.35272 0.35383 0.35894 0.36675 0.36880 0.36966 0.37660 0.38190 0.38820 0.39145 0.39309 0.39853 0.40466 0.40931 0.41418 0.41924 0.42519 0.43116 0.44629 0.44776 0.45410 0.46406 0.47371 0.48978 0.50531 0.51247 0.52180 0.53117 0.53510 0.56469 0.56502 0.58015 0.60054 0.60549 0.60980 0.62813 0.64176 0.65887 0.66205 0.68729 0.68980 0.69837 0.72309 0.75507 0.76214 0.77907 0.80611 0.82080 0.85512 0.86097 0.86676 0.88976 0.90018 0.90684 0.90938 0.93375 0.95123 0.95456 0.96883 0.97658 0.97858 0.98803 1.00108 1.01210 1.02320 1.03473 1.05623 1.07213 1.08409 1.10285 1.11523 1.13776 1.14648 1.15158 1.15959 1.17303 1.18012 1.18732 1.19895 1.21369 1.22419 1.24266 1.25554 1.27507 1.29782 1.31032 1.32233 1.35063 1.36516 1.36727 1.39646 1.44032 1.48559 1.72788 1.82198 2.03054 22.28864 22.42511 22.47837 22.52749 22.54957 22.56375 22.57254 22.57533 22.60674 22.63522 22.64171 22.64794 22.65634 22.67039 22.69361 22.72907 22.76258 22.78624 31.49428 41.52521 41.57006 41.65592 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 34 35 36 37 38 39 40 41 O O O N C C 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 H H H H H H -0.215005 -0.236229 -0.222797 -0.011859 0.191573 0.192980 -0.139999 -0.369103 -0.376145 0.116161 -0.741598 -0.720622 -0.737519 0.375433 -0.128589 -0.384067 -0.338668 -0.379762 -0.382885 0.300724 0.112189 -0.465709 0.270597 0.243510 0.232510 0.249650 0.239413 0.214610 0.226186 0.230196 0.223096 0.226484 0.221864 0.211800 0.223538 0.232074 0.268175 0.264339 0.250259 0.252077 0.281119 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 21 22 O O O N C C C C C C C C C C C C C C C C C C -0.215005 -0.236229 -0.222797 -0.011859 0.191573 0.192980 0.130598 0.106917 0.112918 0.116161 -0.070607 -0.049177 -0.070107 0.375433 -0.128589 -0.115892 -0.074329 -0.129503 -0.130808 0.300724 0.112189 -0.184590 0.00000 1.74310890e+00 -1.49545275e+00 -7.58717148e-02 3.20895457e+02 -2.87564876e+00 1.83166710e+02 3.31933431e+00 1.13627045e+01 1.29671623e+02 -1.3517 -0.0004 0.0004 0.0006 8.4834 16.8904 19.7362 40.9270 60.6708 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.2894 40.8094 60.6647 68.0842 101.2320 121.8644 130.7879 138.9655 188.7701 202.1000 208.6584 218.7803 239.0846 255.1579 274.5077 288.3583 306.9280 319.4654 330.4576 336.0492 358.1118 374.5070 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