Gaussian 09 GINC-KIMIK2021 CBGUSER 000126238 EM64L-G09RevD.01 1-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 317.0383699999999 0 1 AuxInfo=1/0/N:15,16,11,14,12,13,6,5,7,10,8,9,1,4,2,3/E:(5,6)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:26IO1O1NCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s5;s6;s2s4;s3s4;s1s7;s7;s8;s9s12;s10;s11;s14s15;s5;s5;s6;s6;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27471.inp" -scrdir="/scratch/" chk=000126238.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000126238 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 26 127 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 126.9004000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 9 10 11 11 12 12 13 14 14 15 15 16 10 8 9 5 8 9 6 17 18 7 19 20 10 11 12 13 14 15 21 13 22 23 16 24 16 25 26 2.0922 1.2192 1.2194 1.4497 1.369 1.3683 1.5291 1.0964 1.0953 1.508 1.0998 1.0948 1.3883 1.3891 1.4711 1.4714 1.395 1.3949 1.0865 1.3337 1.0769 1.0769 1.3948 1.0872 1.3948 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 8 4 4 4 6 6 17 5 5 5 7 7 19 6 6 10 2 2 4 3 3 4 1 1 7 7 7 15 8 8 13 9 9 12 10 10 16 11 11 16 14 14 15 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 8 9 9 6 17 18 17 18 18 7 19 20 19 20 20 10 11 11 4 12 12 4 13 13 7 14 14 15 21 21 13 22 22 12 23 23 16 24 24 16 25 25 15 26 26 124.4887 124.4908 111.0204 110.984 108.5092 108.203 110.1882 110.9412 107.9166 111.5275 108.8429 111.6713 108.947 112.2501 103.1978 121.9314 117.1663 120.9023 129.7028 124.0642 106.233 129.9108 123.8854 106.2037 122.4076 118.0444 119.548 119.5372 121.3045 119.158 108.2421 124.5238 127.234 108.3006 124.4924 127.207 120.0102 121.3765 118.6133 120.0039 120.0046 119.9915 119.9985 120.0192 119.9824 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 9 9 9 5 5 9 9 5 5 8 8 4 4 4 17 17 17 18 18 18 5 5 19 19 20 20 6 6 11 11 6 6 10 10 2 2 4 4 3 3 4 4 1 1 7 7 7 7 21 21 8 8 22 22 10 10 24 24 11 11 25 25 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 5 5 5 5 5 5 8 8 8 8 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 16 16 16 16 6 17 18 6 17 18 2 12 2 12 3 13 3 13 7 19 20 7 19 20 7 19 20 10 11 10 11 10 11 1 14 1 14 15 21 15 21 13 22 13 22 12 23 12 23 16 24 16 24 16 25 16 25 9 23 9 23 15 26 15 26 14 26 14 26 -91.9188 29.2916 146.1373 88.0925 -150.6971 -33.8514 -0.205 179.8987 179.7851 -0.1112 0.1906 -179.9007 -179.7994 0.1093 -179.0766 60.6967 -52.5816 60.7056 -59.5212 -172.7994 -58.7443 -178.9711 67.7506 89.9154 -89.999 -149.9191 30.1665 -36.2622 143.8233 -0.0125 -179.9154 179.8987 -0.0041 179.9155 0.1214 0.0002 -179.794 -179.8353 0.133 0.0684 -179.9634 179.8526 -0.1173 -0.0631 179.967 -179.893 0.0615 0.0141 179.9686 -0.0062 -179.9371 179.7924 -0.1385 -0.0032 179.9656 -179.9704 -0.0015 -0.0202 179.9775 -179.9759 0.0218 0.0162 -179.9815 179.9471 -0.0506 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 156 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 26 26 26 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= 6670 NPrTT= 34021 LenC2= 6108 LenP2D= 20697. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 181 RedAO= T EigKep= 8.28D-04 NBF= 181 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 181 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00146 0.00345 0.00633 0.01059 0.01603 0.01671 0.01676 0.02096 0.02155 0.02157 0.02159 0.02162 0.02177 0.02200 0.02217 0.02296 0.02358 0.04317 0.04478 0.04562 0.04738 0.05345 0.05542 0.08788 0.09228 0.12701 0.12751 0.13506 0.15486 0.15936 0.15995 0.16000 0.16003 0.16009 0.21614 0.21913 0.22016 0.22298 0.22410 0.22729 0.24815 0.24853 0.24978 0.25010 0.25869 0.26742 0.29113 0.32021 0.33605 0.33947 0.34156 0.34361 0.34472 0.35144 0.35181 0.35270 0.35277 0.36113 0.36372 0.36864 0.38302 0.42354 0.43935 0.45059 0.46243 0.46685 0.47471 0.48873 0.50094 0.58351 0.94104 0.95698 RFO step: Lambda=-5.16935146D-09. 1 2 0.00034127 0.00000008 0.00000005 0.00000003 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 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 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 4.09408 2.37564 2.37090 2.77709 2.68067 2.68814 2.94004 2.08732 2.08602 2.87072 2.08731 2.08747 2.68435 2.68990 2.85238 2.85394 2.67043 2.66481 2.07278 2.57179 2.05992 2.05992 2.67024 2.06693 2.66968 2.06956 2.06966 2.17216 2.18636 1.92461 1.95555 1.89165 1.87381 1.91100 1.92756 1.90308 1.94232 1.88976 1.89665 1.90904 1.93764 1.88698 2.16789 2.07484 2.04010 2.18846 2.24081 1.85391 2.19337 2.23932 1.85048 2.10978 2.04390 2.12950 2.12873 2.06157 2.09288 1.89719 2.12745 2.25855 1.89859 2.12558 2.25901 2.08745 2.09917 2.09656 2.08952 2.09462 2.09904 2.09105 2.08572 2.10641 -1.33822 0.77234 2.82571 1.79095 -2.38168 -0.32831 -0.01187 3.13361 3.14053 0.00282 0.01602 -3.13207 -3.13649 -0.00140 3.06437 0.96568 -1.08000 0.96504 -1.13365 3.10385 -1.13077 3.05373 1.00805 1.51054 -1.60173 -2.68538 0.48553 -0.60447 2.56644 0.02545 -3.11950 3.13826 -0.00668 3.11736 -0.03009 0.00295 3.13868 -3.14085 0.00040 -0.00330 3.13795 3.13411 -0.00474 -0.00076 -3.13961 -3.13881 0.00379 0.00602 -3.13457 0.00141 3.13833 -3.13422 0.00270 0.00247 3.14104 -3.13876 -0.00018 -0.00137 -3.14009 3.13921 0.00049 -0.00224 3.13645 -3.13914 -0.00046 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00003 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00031 0.00031 0.00033 0.00051 0.00051 0.00052 0.00011 0.00012 -0.00006 -0.00005 -0.00013 -0.00011 0.00004 0.00006 -0.00005 -0.00005 -0.00004 -0.00008 -0.00007 -0.00007 -0.00009 -0.00009 -0.00008 -0.00013 -0.00009 -0.00014 -0.00010 -0.00015 -0.00011 0.00001 0.00005 -0.00003 0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00003 0.00005 0.00002 0.00003 -0.00003 -0.00003 -0.00005 -0.00004 0.00001 0.00001 -0.00003 -0.00004 -0.00003 -0.00001 -0.00003 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00002 0.00000 0.00002 0.00001 0.00001 0.00003 0.00000 0.00001 0.00003 -0.00001 -0.00001 -0.00003 0.00001 -0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00004 0.00002 -0.00003 0.00001 0.00004 0.00001 -0.00004 0.00003 0.00000 0.00003 -0.00003 0.00000 0.00002 -0.00002 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00040 -0.00047 -0.00042 0.00017 0.00010 0.00015 0.00034 0.00037 -0.00015 -0.00012 -0.00039 -0.00037 0.00011 0.00013 -0.00022 -0.00021 -0.00017 -0.00015 -0.00014 -0.00009 -0.00020 -0.00018 -0.00014 0.00010 -0.00004 0.00006 -0.00007 0.00004 -0.00009 0.00016 -0.00013 0.00029 0.00000 0.00004 0.00010 -0.00008 -0.00002 0.00010 0.00012 0.00007 0.00009 -0.00006 -0.00008 -0.00008 -0.00010 -0.00021 -0.00019 0.00007 0.00009 0.00009 0.00002 0.00003 -0.00005 0.00001 0.00003 -0.00002 0.00001 -0.00006 -0.00001 -0.00009 -0.00003 -0.00001 -0.00007 0.00006 0.00001 0.00004 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00003 0.00000 -0.00003 0.00000 -0.00001 -0.00004 0.00002 0.00006 0.00002 -0.00005 0.00003 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00002 -0.00002 0.00004 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00009 -0.00015 -0.00009 0.00068 0.00061 0.00067 0.00045 0.00049 -0.00021 -0.00017 -0.00052 -0.00049 0.00015 0.00018 -0.00028 -0.00026 -0.00021 -0.00023 -0.00021 -0.00016 -0.00029 -0.00027 -0.00022 -0.00003 -0.00013 -0.00008 -0.00018 -0.00011 -0.00020 0.00017 -0.00007 0.00026 0.00002 0.00002 0.00008 -0.00007 -0.00001 0.00013 0.00017 0.00009 0.00012 -0.00009 -0.00011 -0.00012 -0.00014 -0.00019 -0.00018 0.00004 0.00005 0.00006 0.00000 0.00000 -0.00006 0.00002 0.00004 -0.00001 0.00001 -0.00005 -0.00001 -0.00006 -0.00002 0.00000 -0.00004 0.00006 0.00002 4.09412 2.37563 2.37089 2.77707 2.68068 2.68813 2.94007 2.08731 2.08602 2.87071 2.08731 2.08747 2.68434 2.68989 2.85236 2.85392 2.67041 2.66482 2.07277 2.57179 2.05992 2.05991 2.67025 2.06692 2.66966 2.06956 2.06966 2.17214 2.18639 1.92461 1.95552 1.89165 1.87380 1.91096 1.92758 1.90314 1.94234 1.88972 1.89668 1.90904 1.93766 1.88695 2.16789 2.07487 2.04008 2.18847 2.24080 1.85391 2.19339 2.23930 1.85048 2.10975 2.04389 2.12954 2.12873 2.06158 2.09286 1.89718 2.12744 2.25856 1.89860 2.12556 2.25902 2.08743 2.09919 2.09656 2.08954 2.09459 2.09904 2.09104 2.08572 2.10642 -1.33831 0.77218 2.82561 1.79163 -2.38107 -0.32764 -0.01142 3.13410 3.14032 0.00265 0.01550 -3.13256 -3.13634 -0.00122 3.06410 0.96542 -1.08021 0.96481 -1.13386 3.10369 -1.13106 3.05346 1.00782 1.51051 -1.60186 -2.68546 0.48536 -0.60457 2.56624 0.02562 -3.11957 3.13852 -0.00666 3.11738 -0.03001 0.00288 3.13867 -3.14072 0.00057 -0.00322 3.13807 3.13402 -0.00485 -0.00088 -3.13975 -3.13901 0.00361 0.00605 -3.13451 0.00147 3.13833 -3.13422 0.00264 0.00249 3.14108 -3.13877 -0.00018 -0.00142 -3.14010 3.13915 0.00047 -0.00224 3.13641 -3.13909 -0.00044 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000004 0.001007 0.000341 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.507918e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 9 10 11 11 12 12 13 14 14 15 15 16 10 8 9 5 8 9 6 17 18 7 19 20 10 11 12 13 14 15 21 13 22 23 16 24 16 25 26 2.1665 1.2571 1.2546 1.4696 1.4186 1.4225 1.5558 1.1046 1.1039 1.5191 1.1046 1.1046 1.4205 1.4234 1.5094 1.5102 1.4131 1.4102 1.0969 1.3609 1.0901 1.0901 1.413 1.0938 1.4127 1.0952 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 8 4 4 4 6 6 17 5 5 5 7 7 19 6 6 10 2 2 4 3 3 4 1 1 7 7 7 15 8 8 13 9 9 12 10 10 16 11 11 16 14 14 15 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 8 9 9 6 17 18 17 18 18 7 19 20 19 20 20 10 11 11 4 12 12 4 13 13 7 14 14 15 21 21 13 22 22 12 23 23 16 24 24 16 25 25 15 26 26 124.4558 125.269 110.272 112.0446 108.3835 107.3615 109.4923 110.441 109.0387 111.2867 108.2754 108.6699 109.3801 111.0184 108.1162 124.2111 118.8798 116.8891 125.3895 128.3889 106.2212 125.6706 128.3034 106.0248 120.8813 117.1069 122.0115 121.9672 118.119 119.9129 108.7007 121.8938 129.4055 108.7811 121.787 129.4317 119.602 120.2738 120.1241 119.7207 120.0127 120.2661 119.8083 119.5028 120.6887 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 9 9 9 5 5 9 9 5 5 8 8 4 4 4 17 17 17 18 18 18 5 5 19 19 20 20 6 6 11 11 6 6 10 10 2 2 4 4 3 3 4 4 1 1 7 7 7 7 21 21 8 8 22 22 10 10 24 24 11 11 25 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 5 5 5 5 5 5 8 8 8 8 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 16 16 16 6 17 18 6 17 18 2 12 2 12 3 13 3 13 7 19 20 7 19 20 7 19 20 10 11 10 11 10 11 1 14 1 14 15 21 15 21 13 22 13 22 12 23 12 23 16 24 16 24 16 25 16 25 9 23 9 23 15 26 15 26 14 26 14 -76.6745 44.2516 161.901 102.6139 -136.46 -18.8106 -0.6803 179.5424 179.9391 0.1617 0.9178 -179.4546 -179.7077 -0.0802 175.5756 55.3295 -61.8795 55.2927 -64.9534 177.8376 -64.7881 174.9658 57.7568 86.5478 -91.7726 -153.8607 27.8189 -34.6334 147.0462 1.4582 -178.734 179.8092 -0.383 178.6117 -1.724 0.169 179.8333 -179.9577 0.023 -0.1893 179.7915 179.5712 -0.2717 -0.0433 -179.8862 -179.8406 0.2174 0.3447 -179.5974 0.0808 179.813 -179.5776 0.1545 0.1414 179.9685 -179.8375 -0.0104 -0.0786 -179.9141 179.8635 0.0281 -0.1283 179.7051 -179.8598 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 317.0383699999999 AuxInfo=1/0/N:15,16,11,14,12,13,6,5,7,10,8,9,1,4,2,3/E:(5,6)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:26IO1O1NCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s5;s6;s2s4;s3s4;s1s7;s7;s8;s9s12;s10;s11;s14s15;s5;s5;s6;s6;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.727013 0.000000 4.057129 4.603745 0.000000 4.735717 2.343778 2.345214 0.000000 3.872696 2.979832 2.982863 1.449669 0.000000 3.342757 3.676963 3.619788 2.455068 1.529111 0.000000 3.068872 4.827012 4.762582 3.790122 2.510860 1.507973 0.000000 6.038457 1.219240 3.446290 1.369018 2.494657 3.332565 4.672614 0.000000 4.725741 3.445311 1.219357 1.368304 2.494054 3.299624 4.637849 2.256176 0.000000 2.092179 6.036987 4.988665 4.626368 3.356402 2.532969 1.388308 5.715357 5.193906 0.000000 4.374781 4.968295 5.946022 4.561952 3.295204 2.473110 1.389075 5.150332 5.633095 2.416145 0.000000 6.785676 2.379025 3.434562 2.272475 3.682885 4.463754 5.902858 1.471050 2.275073 6.825098 6.518382 0.000000 6.139211 3.434479 2.377459 2.271739 3.682306 4.448988 5.886393 2.273975 1.471366 6.573915 6.750088 1.333675 0.000000 3.011211 7.153566 6.321702 5.921556 4.569913 3.804653 2.404869 6.957437 6.548426 1.394953 2.789712 8.139554 7.936231 0.000000 4.881334 6.278046 7.101489 5.871386 4.525178 3.765124 2.405396 6.501341 6.901922 2.789860 1.394949 7.884182 8.082756 2.415840 0.000000 4.334987 7.256550 7.261878 6.449733 5.048708 4.284345 2.777220 7.294272 7.294572 2.416129 2.416027 8.604691 8.604648 1.394809 1.394785 0.000000 4.687318 2.687341 3.948615 2.076746 1.096433 2.167379 2.769452 2.632086 3.319052 3.776229 3.096372 4.009860 4.300351 4.780586 4.264066 4.981428 0.000000 3.330844 3.917615 2.722623 2.072048 1.095345 2.176056 2.765059 3.300847 2.644480 3.166971 3.730539 4.289349 4.011130 4.332668 4.760125 5.008555 1.772248 0.000000 4.342154 3.225538 4.263634 2.704248 2.152680 1.099796 2.135536 3.137346 3.693334 3.368674 2.575442 4.301859 4.555063 4.505581 3.947945 4.734966 2.485078 3.072201 0.000000 2.911023 4.258145 3.176580 2.684892 2.184784 1.094832 2.173229 3.672153 3.087400 2.747422 3.333579 4.508867 4.241586 4.106130 4.519377 4.826869 3.084823 2.588179 1.719891 0.000000 5.231380 4.321764 6.160167 4.426835 3.354155 2.674225 2.162923 4.726906 5.636138 3.406327 1.086464 6.133506 6.571675 3.876088 2.145486 3.394825 2.947812 4.040328 2.366158 3.632383 0.000000 7.843060 2.767025 4.447905 3.304399 4.669566 5.400409 6.833664 2.262591 3.327343 7.823991 7.339435 1.076888 2.162501 9.122988 8.711052 9.516402 4.872064 5.324807 5.097748 5.468498 6.843264 0.000000 6.708145 4.448236 2.763863 3.303541 4.668867 5.376483 6.805773 3.326272 2.262583 7.386833 7.742651 2.162271 1.076911 8.761968 9.063933 9.516593 5.339596 4.877541 5.515653 5.028222 7.605181 2.636474 0.000000 3.084530 8.116809 6.802556 6.711933 5.399749 4.698506 3.400269 7.833658 7.191920 2.169594 3.876680 8.945472 8.620805 1.087196 3.391551 2.140072 5.687647 5.003913 5.473579 4.846180 4.962942 9.959907 9.377123 0.000000 5.967299 6.691597 8.036352 6.615803 5.317014 4.626801 3.390844 7.086142 7.738670 3.875924 2.154213 8.510765 8.840142 3.399993 1.086064 2.153925 4.890343 5.637479 4.631158 5.445073 2.467419 9.262879 9.854115 4.284503 0.000000 5.162805 8.266335 8.287515 7.512931 6.098107 5.370306 3.863276 8.346841 8.354825 3.400427 3.400103 9.672838 9.676728 2.154235 2.153822 1.086056 5.976094 6.008383 5.796524 5.895686 4.289216 10.578727 10.586033 2.458844 2.480416 0.000000 0.5513892 0.2362239 0.1682379 -9.95149 -9.95039 -9.93771 -9.93706 -9.92815 -9.91822 -9.91475 -9.91419 -9.91315 -9.91019 -1.02030 -0.99915 -0.92453 -0.81190 -0.78802 -0.73132 -0.71136 -0.68024 -0.63975 -0.63807 -0.61141 -0.57909 -0.56159 -0.53561 -0.52128 -0.47460 -0.45429 -0.45132 -0.44420 -0.43236 -0.42137 -0.40985 -0.39186 -0.39014 -0.38419 -0.37888 -0.37665 -0.37540 -0.36927 -0.34298 -0.32364 -0.31598 -0.30715 -0.28199 -0.27077 -0.25929 -0.25003 -0.23724 -0.23585 -0.22979 -0.21500 -0.13507 -0.05447 -0.05092 -0.04650 0.01086 0.01498 0.03871 0.04170 0.05445 0.08078 0.08964 0.09428 0.10631 0.11376 0.12048 0.12613 0.12924 0.13703 0.14775 0.14859 0.15734 0.16269 0.17449 0.18871 0.19318 0.20119 0.20689 0.22458 0.24248 0.24688 0.25316 0.25919 0.26970 0.28237 0.28543 0.30040 0.30440 0.32028 0.32628 0.32911 0.33448 0.34057 0.34965 0.35622 0.35902 0.36901 0.37913 0.38958 0.39318 0.39566 0.40559 0.41121 0.41671 0.42517 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.77789 -18.77647 -14.06162 -10.02879 -10.02766 -9.95149 -9.95039 -9.93771 -9.93706 -9.92815 -9.91822 -9.91475 -9.91419 -9.91315 -9.91019 -1.02030 -0.99915 -0.92453 -0.81190 -0.78802 -0.73132 -0.71136 -0.68024 -0.63975 -0.63807 -0.61141 -0.57909 -0.56159 -0.53561 -0.52128 -0.47460 -0.45429 -0.45132 -0.44420 -0.43236 -0.42137 -0.40985 -0.39186 -0.39014 -0.38419 -0.37888 -0.37665 -0.37540 -0.36927 -0.34298 -0.32364 -0.31598 -0.30715 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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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 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 1.03618 0.97153 1.03028 0.76075 1.05534 0.74217 0.35850 0.84105 0.03305 0.01698 0.03048 1.13248 0.85918 0.97775 0.83390 1.31492 1.07824 1.00088 0.41707 0.20533 0.35241 1.13248 0.85916 0.97776 0.84063 1.30698 1.08960 0.99536 0.40092 0.21208 0.34775 1.15909 0.83100 0.82867 0.65224 1.00288 0.99473 1.14992 0.12242 -0.02056 0.41270 1.17426 0.81420 0.73592 0.62734 0.75143 0.99394 0.91848 0.02110 0.23035 0.12437 1.17421 0.81409 0.72301 0.68245 0.86576 0.95433 0.88301 0.06901 0.31757 0.14026 1.17433 0.81389 0.75676 0.34810 0.90889 0.91939 0.78758 -0.10040 -0.38263 0.14688 1.17442 0.81411 0.79885 0.18002 0.91078 0.88018 0.76179 0.10580 0.06750 0.15732 1.17441 0.81411 0.79900 0.18006 0.91552 0.87492 0.76386 0.09926 0.06667 0.15626 1.17443 0.81383 0.73652 0.75888 0.92133 0.82439 0.82961 0.17029 0.04726 0.30295 1.17435 0.81400 0.75417 0.52828 0.92781 0.93238 0.77828 0.10637 0.14895 0.23794 1.17438 0.81404 0.76470 0.52340 0.92510 0.95306 0.75335 0.14791 0.01257 0.21604 1.17438 0.81404 0.76513 0.52365 0.91893 0.96090 0.75058 0.13296 0.02926 0.21310 1.17437 0.81404 0.75834 0.49373 0.91038 0.94653 0.77203 0.00159 0.08243 0.20641 1.17438 0.81411 0.75639 0.50991 0.92008 0.94364 0.76157 0.01261 0.11659 0.22532 1.17438 0.81413 0.75715 0.51042 0.93890 0.91572 0.77129 0.15926 -0.03692 0.23371 0.51334 0.22659 0.51285 0.21398 0.51652 0.23965 0.51345 0.20897 0.51878 0.22150 0.51327 0.20441 0.51324 0.20416 0.51764 0.23125 0.51997 0.24292 0.51900 0.23951 0.0644 -1.2104 -0.2148 1.2310 -85.8355 -117.1265 -108.1648 5.0955 -4.5985 0.0688 17.8734 -13.4176 -4.4558 5.0955 -4.5985 0.0688 107.8998 -114.6447 10.9174 -10.3414 -42.9802 5.3065 39.7760 -41.1820 -1.5821 -2.1379 -4127.1714 -1862.8867 -209.8253 252.0770 -137.7419 263.2288 19.0833 4.4333 24.8114 -1146.8919 -911.5153 -351.2089 10.3155 -17.0783 65.6562 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 0 317.0383699999999 AuxInfo=1/0/N:15,16,11,14,12,13,6,5,7,10,8,9,1,4,2,3/E:(5,6)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:26IO1O1NCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s5;s6;s2s4;s3s4;s1s7;s7;s8;s9s12;s10;s11;s14s15;s5;s5;s6;s6;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.710584 0.000000 4.497456 4.697245 0.000000 4.907325 2.378700 2.383069 0.000000 3.928317 2.983927 3.008140 1.469572 0.000000 3.440090 3.456049 3.897547 2.509272 1.555804 0.000000 3.141755 4.589152 5.039373 3.843599 2.538562 1.519122 0.000000 6.183390 1.257134 3.538545 1.418552 2.555547 3.290500 4.636544 0.000000 5.089364 3.540172 1.254626 1.422503 2.568522 3.524892 4.860936 2.331118 0.000000 2.166494 5.885433 5.352476 4.743344 3.403784 2.598476 1.420496 5.763931 5.497813 0.000000 4.458525 4.720297 6.214309 4.640209 3.383425 2.534289 1.423431 5.122602 5.858889 2.423409 0.000000 7.049310 2.493078 3.549354 2.342409 3.770796 4.524507 5.965117 1.509414 2.335897 6.984345 6.576022 0.000000 6.517868 3.550571 2.490743 2.343171 3.775562 4.625495 6.067829 2.334037 1.510242 6.857308 6.925113 1.360933 0.000000 3.079063 7.004546 6.674796 6.047112 4.639833 3.894446 2.478487 7.014750 6.851110 1.413132 2.814266 8.302280 8.221609 0.000000 4.978623 6.045990 7.386221 5.961988 4.620810 3.848874 2.477927 6.489585 7.142910 2.813347 1.410156 7.955098 8.275050 2.444813 0.000000 4.423439 7.071177 7.585827 6.564967 5.139643 4.382044 2.864229 7.324500 7.573630 2.442604 2.441246 8.728345 8.851187 1.413028 1.412732 0.000000 4.672547 2.803371 3.888832 2.098466 1.104562 2.188019 2.745782 2.752724 3.343413 3.733695 3.142815 4.121950 4.369543 4.751810 4.294346 4.982177 0.000000 3.327349 4.004046 2.610374 2.084785 1.103876 2.199695 2.835544 3.404263 2.647366 3.237502 3.878569 4.391259 4.075241 4.442928 4.929726 5.163831 1.798356 0.000000 4.462570 2.856426 4.518689 2.711264 2.172175 1.104557 2.154387 2.990888 3.875075 3.445121 2.638748 4.275530 4.670581 4.608861 4.034117 4.841414 2.532956 3.092726 0.000000 2.964108 4.093167 3.551203 2.768271 2.177400 1.104643 2.175252 3.673958 3.380343 2.795641 3.398273 4.632307 4.498614 4.179924 4.606437 4.918479 3.089735 2.505357 1.788596 0.000000 5.309910 4.015054 6.369247 4.465887 3.435238 2.698799 2.168175 4.643448 5.803047 3.415143 1.096868 6.123283 6.675314 3.911116 2.175854 3.435776 3.036865 4.183094 2.379675 3.673544 0.000000 8.092025 2.866645 4.592802 3.375111 4.752088 5.417565 6.844992 2.281491 3.407287 7.941665 7.330604 1.090063 2.218973 9.239252 8.711312 9.579690 4.988586 5.440284 5.010310 5.557485 6.757897 0.000000 7.136794 4.594467 2.862687 3.376042 4.759522 5.586787 7.024548 3.405601 2.281104 7.714903 7.952476 2.219208 1.090061 9.092342 9.292893 9.804183 5.396733 4.919085 5.677229 5.331210 7.740692 2.745270 0.000000 3.111379 7.982537 7.147185 6.830084 5.449505 4.776191 3.464617 7.897497 7.487619 2.179840 3.908025 9.117738 8.913074 1.093773 3.437315 2.178144 5.637423 5.080961 5.571067 4.899823 5.004864 10.093322 9.717334 0.000000 6.073741 6.439885 8.297701 6.694945 5.420203 4.709681 3.464163 7.053399 7.956729 3.908480 2.175518 8.548770 8.999519 3.439622 1.095167 2.180552 4.941710 5.824293 4.711843 5.537573 2.504941 9.219967 10.047843 4.346020 0.000000 5.247949 8.091386 8.610710 7.634339 6.196918 5.477240 3.959400 8.385790 8.636527 3.432993 3.439028 9.802181 9.928117 2.172650 2.185100 1.095218 5.983543 6.174018 5.914552 5.995557 4.347975 10.645932 10.878547 2.501333 2.523686 0.000000 0.5227776 0.2226042 0.1597819 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 179 179 179 179 179 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6670 NPrTT= 34021 LenC2= 6071 LenP2D= 20495. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 181 RedAO= T EigKep= 9.05D-04 NBF= 181 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 181 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 179 179 179 179 179 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -678.725774702500 -678.638161367657 0.087613334843 -678.950745818223 -0.312584450566 -678.996185596277 -0.045439778054 -679.017946247890 -0.021760651613 -679.019628872097 -0.001682624207 -679.019730333772 -0.000101461675 -679.019751289744 -0.000020955972 -679.019756426212 -0.000005136468 -679.019757004697 -0.000000578485 -679.019757039216 -0.000000034520 -679.019757043591 -0.000000004375 -679.019757044432 -0.000000000841 -679.019757044535 -0.000000000103 -679.019757044554 -0.000000000019 -679.019757045 15 6.691121982712e+02 -3.535697038135e+03 1.208809108728e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=138788406. IVT= 119057 IEndB= 119057 NGot= 939524096 MDV= 803749884 LenX= 803749884 LenY= 803716682 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= 16471 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.53395950e-02 -4.76188656e-01 -8.45263998e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 53 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.007435708 0.018556607 -0.000851066 -0.026862557 -0.056395438 0.005835159 -0.031581691 0.051367919 0.009027554 -0.042648724 -0.004245690 0.014431877 -0.003117337 0.002265606 0.002941522 -0.000888869 -0.008055675 -0.011259436 0.036557305 0.002554005 -0.012111934 0.033710189 0.007254446 -0.008628582 0.034484791 -0.000608054 -0.008923877 -0.013176711 0.002533958 0.003745812 -0.012566024 -0.012829745 0.003447751 0.021857974 -0.007651322 -0.005283745 0.021225815 0.009917530 -0.004955847 -0.012680920 0.010008806 0.003557984 -0.004918757 -0.013442021 0.001300855 -0.009415552 -0.002587643 0.002054218 -0.000741919 -0.004915461 0.001764341 -0.002067853 0.005344087 0.002532491 0.001250321 -0.006834936 0.000678159 0.000751299 0.010103591 0.002730848 0.006005182 -0.002825959 -0.002112288 0.004418143 -0.008946399 -0.001175553 0.003376268 0.009423312 -0.000685116 -0.001249655 0.005280750 0.000362664 -0.003027333 -0.005840838 0.000289884 -0.006129093 0.000568564 0.001286323 0.056395438 0.014837574 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -679.042074706913 -679.042094931153 -0.000020224240 -679.042094958883 -0.000000027730 -679.042094971251 -0.000000012368 -679.042095056818 -0.000000085568 -679.042095064644 -0.000000007826 -679.042095064856 -0.000000000212 -679.042095064873 -0.000000000016 -679.042095064894 -0.000000000021 -679.042095065 9 6.678114161860e+02 -3.494648405116e+03 1.189132417348e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=138788406. IVT= 119057 IEndB= 119057 NGot= 939524096 MDV= 803749884 LenX= 803749884 LenY= 803716682 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= 16471 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.783529 -18.783285 -14.063606 -10.037451 -10.037431 -9.960619 -9.955357 -9.954852 -9.952482 -9.937090 -9.924548 -9.921533 -9.920260 -9.919446 -9.915653 -0.998385 -0.980879 -0.898245 -0.800298 -0.777571 -0.725293 -0.701635 -0.673911 -0.633910 -0.633240 -0.606687 -0.565523 -0.555897 -0.534402 -0.513910 -0.467340 -0.455793 -0.443472 -0.438183 -0.427319 -0.421152 -0.408400 -0.393434 -0.388055 -0.379919 -0.378672 -0.371406 -0.366115 -0.364447 -0.335829 -0.325067 -0.320482 -0.303746 -0.283687 -0.266294 -0.256809 -0.253233 -0.237206 -0.234809 -0.232729 -0.216017 -0.145471 -0.069146 -0.054050 -0.053486 -0.010154 0.000121 0.038926 0.043206 0.050789 0.073485 0.083188 0.093603 0.103712 0.106829 0.110894 0.120696 0.124836 0.126945 0.132017 0.142433 0.147956 0.156657 0.170142 0.176003 0.179996 0.193177 0.208627 0.221850 0.230098 0.236435 0.243383 0.249923 0.255563 0.274332 0.281089 0.291716 0.295172 0.305719 0.314061 0.323083 0.324363 0.329664 0.337626 0.347331 0.351132 0.359948 0.367489 0.374623 0.380769 0.387856 0.394277 0.398567 0.409047 0.419833 0.421653 0.437166 0.440677 0.442809 0.452430 0.457294 0.466764 0.500049 0.513314 0.515374 0.519755 0.528583 0.578373 0.601743 0.619965 0.623351 0.635781 0.653764 0.673696 0.692919 0.711251 0.735833 0.743983 0.755270 0.764235 0.772750 0.784773 0.814108 0.852230 0.867549 0.879770 0.891162 0.907403 0.921474 0.936326 0.973765 0.991528 1.009566 1.035876 1.062683 1.096439 1.120315 1.131322 1.144555 1.170903 1.192261 1.227921 1.232631 1.287717 1.324475 1.362839 1.451220 1.482409 1.655325 1.668666 13.293421 22.254310 22.317373 22.419795 22.474284 22.508782 22.550890 22.560312 22.640479 22.655132 22.660720 22.670571 22.768038 31.482095 41.516413 41.522373 29.117114 29.116962 22.044177 15.956236 15.958386 15.956729 15.953612 15.955486 15.958350 15.955536 15.955037 15.955992 15.954741 15.955847 15.956047 2.398495 2.671084 2.186622 1.458577 1.576110 1.551637 1.387461 1.634260 1.729215 1.128335 1.486939 1.496765 1.425204 1.460843 1.361017 1.048635 1.659393 1.209626 1.267269 1.362289 1.526417 1.347481 2.231332 1.293758 1.547639 1.994800 1.163251 1.540278 1.385459 1.048278 1.154903 1.408320 1.209128 1.591243 0.879715 2.204922 1.903108 0.883961 1.788362 1.644812 0.908511 1.927746 1.283308 1.408663 1.439072 2.240981 1.843589 0.332709 0.363526 0.369377 1.645432 1.540456 1.356439 1.169106 1.500207 1.235328 1.222284 1.197105 1.456223 1.347289 1.271596 1.459411 1.062560 1.550690 2.004968 1.404848 1.497474 0.969898 1.307161 1.628131 1.644839 1.482063 1.376151 1.343435 1.554720 1.548177 1.523940 1.509151 1.742106 1.855110 1.765381 1.753931 1.634965 1.434074 1.861600 1.663997 1.655874 1.825712 1.624854 1.672592 2.113966 1.624285 1.782728 1.969063 1.616014 2.256285 2.297043 1.751578 2.065872 1.928384 2.420737 1.952863 2.473800 1.756305 2.286368 2.453154 2.347217 2.325258 2.963772 2.626651 2.439403 2.445023 1.879240 2.538658 2.484328 2.107505 2.260235 2.419453 2.216451 2.632697 2.212957 2.461968 2.143913 2.777696 2.595831 2.746499 2.911339 2.933375 2.744225 2.844181 2.910259 2.740873 2.939258 2.950056 2.888879 2.682965 2.581802 2.444207 2.630884 2.814075 2.510649 2.435246 2.708304 2.764183 2.742120 3.168473 3.176166 3.287095 5.163280 5.170333 2.883698 57.409220 57.406578 57.411886 57.381581 57.400231 57.403170 57.401402 57.396076 57.390566 57.382466 57.382829 57.379924 80.075395 105.843086 105.843922 6.678114161860D+02 PT2260.500S Sat Jul 1 11:23:33 2017 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 I O O N C C C C C C C C C C C C H H H H H H H H H H 0.123701 -0.172166 -0.162731 -0.133087 -0.391405 -0.623707 0.627206 0.149242 0.155937 -0.579493 -0.402530 -0.284537 -0.282935 -0.159835 -0.234613 -0.238044 0.260074 0.273170 0.243830 0.277576 0.259719 0.282321 0.282600 0.251105 0.237111 0.241490 0.00000 -9.96062 -9.95536 -9.95485 -9.95248 -9.93709 -9.92455 -9.92153 -9.92026 -9.91945 -9.91565 -0.99838 -0.98088 -0.89825 -0.80030 -0.77757 -0.72529 -0.70164 -0.67391 -0.63391 -0.63324 -0.60669 -0.56552 -0.55590 -0.53440 -0.51391 -0.46734 -0.45579 -0.44347 -0.43818 -0.42732 -0.42115 -0.40840 -0.39343 -0.38806 -0.37992 -0.37867 -0.37141 -0.36611 -0.36445 -0.33583 -0.32507 -0.32048 -0.30375 -0.28369 -0.26629 -0.25681 -0.25323 -0.23721 -0.23481 -0.23273 -0.21602 -0.14547 -0.06915 -0.05405 -0.05349 -0.01015 0.00012 0.03893 0.04321 0.05079 0.07349 0.08319 0.09360 0.10371 0.10683 0.11089 0.12070 0.12484 0.12694 0.13202 0.14243 0.14796 0.15666 0.17014 0.17600 0.18000 0.19318 0.20863 0.22185 0.23010 0.23643 0.24338 0.24992 0.25556 0.27433 0.28109 0.29172 0.29517 0.30572 0.31406 0.32308 0.32436 0.32966 0.33763 0.34733 0.35113 0.35995 0.36749 0.37462 0.38077 0.38786 0.39428 0.39857 0.40905 0.41983 0.42165 0.43717 0.44068 0.44281 0.45243 0.45729 0.46676 0.50005 0.51331 0.51537 0.51976 0.52858 0.57837 0.60174 0.61997 0.62335 0.63578 0.65376 0.67370 0.69292 0.71125 0.73583 0.74398 0.75527 0.76424 0.77275 0.78477 0.81411 0.85223 0.86755 0.87977 0.89116 0.90740 0.92147 0.93633 0.97376 0.99153 1.00957 1.03588 1.06268 1.09644 1.12031 1.13132 1.14455 1.17090 1.19226 1.22792 1.23263 1.28772 1.32448 1.36284 1.45122 1.48241 1.65533 1.66867 13.29342 22.25431 22.31737 22.41980 22.47428 22.50878 22.55089 22.56031 22.64048 22.65513 22.66072 22.67057 22.76804 31.48209 41.51641 41.52237 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 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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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 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 1.03728 0.96439 1.03296 0.74592 1.05322 0.77590 0.37029 0.84973 0.03363 0.01513 0.03144 1.13256 0.85911 0.98103 0.85335 1.28189 1.07641 1.00389 0.40643 0.24011 0.36411 1.13256 0.85910 0.98212 0.85525 1.29706 1.07251 0.99079 0.41263 0.23096 0.35049 1.15922 0.83098 0.82619 0.70088 0.97835 0.97322 1.13338 0.13601 0.04460 0.42138 1.17432 0.81422 0.73543 0.63924 0.73681 0.99101 0.90762 0.02033 0.22078 0.12294 1.17425 0.81413 0.72269 0.69235 0.85168 0.95392 0.87660 0.06521 0.32526 0.13379 1.17441 0.81395 0.75615 0.39143 0.89881 0.89946 0.77886 -0.09776 -0.37141 0.16078 1.17457 0.81414 0.79834 0.23681 0.89555 0.84699 0.74137 0.07697 0.06368 0.16446 1.17457 0.81415 0.79920 0.23262 0.88814 0.84910 0.74482 0.09659 0.05854 0.16158 1.17456 0.81383 0.74157 0.75292 0.91116 0.78265 0.81962 0.15131 0.09211 0.29157 1.17441 0.81403 0.75405 0.55381 0.91864 0.91806 0.77072 0.10244 0.14042 0.24145 1.17445 0.81410 0.76376 0.54840 0.90227 0.93806 0.75187 0.12391 0.02201 0.21890 1.17445 0.81410 0.76472 0.54396 0.90873 0.93616 0.74596 0.13352 0.01911 0.21079 1.17441 0.81408 0.75837 0.51086 0.89824 0.93963 0.77131 0.01912 0.06247 0.21030 1.17441 0.81416 0.75576 0.52196 0.90722 0.93743 0.76202 0.01500 0.11203 0.22792 1.17442 0.81416 0.75709 0.52865 0.93069 0.90525 0.76655 0.15301 -0.03520 0.23750 0.51071 0.23306 0.50734 0.22770 0.51252 0.23476 0.50886 0.23240 0.51419 0.23503 0.50666 0.21854 0.50657 0.21795 0.51354 0.23717 0.51501 0.25197 0.51459 0.24817 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 I O O N C C C C C C C C C C C C H H H H H H H H H H 0.090118 -0.198879 -0.183471 -0.204210 -0.362707 -0.609883 0.595311 0.187128 0.180699 -0.531290 -0.388019 -0.257739 -0.251506 -0.158781 -0.227899 -0.232131 0.256232 0.264961 0.252719 0.258742 0.250779 0.274801 0.275473 0.249290 0.233015 0.237244 0.00000 2.29451353e-01 -6.03986672e-01 -7.32588909e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5832 -1.5352 -0.1862 1.6528 -82.5920 -117.3890 -109.7268 3.4762 -5.4994 -1.7328 20.6440 -14.1531 -6.4909 3.4762 -5.4994 -1.7328 128.6889 -123.7168 19.6370 -4.9076 -55.6641 9.8893 41.8124 -43.6575 1.1925 -4.3336 -4268.7373 -1935.1092 -236.4933 232.8554 -173.1680 243.5887 -1.6206 -14.6991 26.6150 -1188.4728 -967.3732 -371.4410 4.0060 -27.5547 63.4543 0 -679.0420951 5.448E-9 1.032E-5 15.3482726,-10.5224782,-4.8257944,2.5844691,-4.0886837,-1.2882951 C01 [X(C12H10I1N1O2)] 0.2294514 -0.6039867 -0.0732589 @ 0.000007560 0.000008499 0.000002665 0.000004783 0.000003899 -0.000005090 0.000012522 -0.000014738 -0.000002471 -0.000009428 0.000010751 -0.000036163 0.000022032 -0.000008891 0.000032210 -0.000020488 0.000005293 -0.000007028 0.000006087 0.000015523 0.000005082 -0.000005854 -0.000013965 0.000003190 -0.000001724 -0.000014676 0.000021501 -0.000002557 -0.000019039 0.000012988 0.000000173 0.000000924 -0.000011523 -0.000004936 -0.000015712 0.000002270 -0.000002922 -0.000006943 0.000003951 0.000009990 0.000025248 -0.000002711 -0.000006631 0.000015962 0.000001465 -0.000003044 -0.000000208 0.000000288 -0.000001500 -0.000003487 -0.000007352 0.000003113 -0.000001647 -0.000000156 0.000001607 0.000005205 -0.000003343 0.000003927 -0.000000851 -0.000001691 -0.000008122 0.000004739 -0.000002868 -0.000004513 -0.000008960 -0.000003909 0.000000673 -0.000011737 0.000000949 0.000003901 0.000006211 0.000004902 -0.000005071 0.000008120 -0.000006445 0.000000419 0.000010480 -0.000000710 317.0383699999999 AuxInfo=1/0/N:15,16,11,14,12,13,6,5,7,10,8,9,1,4,2,3/E:(5,6)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:26IO1O1NCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s5;s6;s2s4;s3s4;s1s7;s7;s8;s9s12;s10;s11;s14s15;s5;s5;s6;s6;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000126238 EM64L-G09RevD.01 1-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C12H10INO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 317.0383699999999 0 1 AuxInfo=1/0/N:15,16,11,14,12,13,6,5,7,10,8,9,1,4,2,3/E:(5,6)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:26IO1O1NCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s5;s6;s2s4;s3s4;s1s7;s7;s8;s9s12;s10;s11;s14s15;s5;s5;s6;s6;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28153.inp" -scrdir="/scratch/" chk=000126238-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 000126238 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 26 127 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 126.9004000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000115 0.000042 0.085629 0.025181 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.678368e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 958.6625007414 181 419 181 56 56 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 26 26 26 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 0 317.0383699999999 AuxInfo=1/0/N:15,16,11,14,12,13,6,5,7,10,8,9,1,4,2,3/E:(5,6)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:26IO1O1NCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s5;s6;s2s4;s3s4;s1s7;s7;s8;s9s12;s10;s11;s14s15;s5;s5;s6;s6;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.710584 0.000000 4.497456 4.697245 0.000000 4.907325 2.378701 2.383068 0.000000 3.928317 2.983927 3.008140 1.469573 0.000000 3.440090 3.456049 3.897546 2.509272 1.555804 0.000000 3.141754 4.589152 5.039373 3.843599 2.538561 1.519122 0.000000 6.183390 1.257134 3.538545 1.418552 2.555547 3.290499 4.636544 0.000000 5.089365 3.540171 1.254626 1.422503 2.568522 3.524891 4.860936 2.331118 0.000000 2.166493 5.885434 5.352476 4.743345 3.403784 2.598477 1.420496 5.763931 5.497813 0.000000 4.458524 4.720297 6.214309 4.640209 3.383424 2.534289 1.423432 5.122602 5.858889 2.423408 0.000000 7.049310 2.493078 3.549354 2.342409 3.770796 4.524507 5.965116 1.509414 2.335897 6.984345 6.576021 0.000000 6.517868 3.550571 2.490742 2.343170 3.775562 4.625494 6.067828 2.334038 1.510242 6.857308 6.925113 1.360933 0.000000 3.079063 7.004547 6.674796 6.047112 4.639833 3.894446 2.478487 7.014750 6.851110 1.413132 2.814266 8.302280 8.221608 0.000000 4.978622 6.045990 7.386221 5.961988 4.620810 3.848875 2.477927 6.489585 7.142910 2.813346 1.410156 7.955098 8.275049 2.444813 0.000000 4.423439 7.071177 7.585827 6.564967 5.139642 4.382044 2.864229 7.324499 7.573630 2.442603 2.441245 8.728344 8.851187 1.413028 1.412731 0.000000 4.672547 2.803372 3.888831 2.098465 1.104561 2.188019 2.745782 2.752724 3.343412 3.733694 3.142814 4.121949 4.369543 4.751810 4.294346 4.982176 0.000000 3.327349 4.004046 2.610373 2.084785 1.103876 2.199695 2.835544 3.404263 2.647366 3.237502 3.878569 4.391259 4.075241 4.442928 4.929726 5.163831 1.798356 0.000000 4.462569 2.856426 4.518688 2.711263 2.172175 1.104557 2.154387 2.990887 3.875074 3.445121 2.638748 4.275529 4.670581 4.608862 4.034117 4.841413 2.532956 3.092725 0.000000 2.964108 4.093166 3.551202 2.768271 2.177400 1.104643 2.175252 3.673958 3.380343 2.795641 3.398273 4.632307 4.498613 4.179925 4.606437 4.918479 3.089734 2.505357 1.788595 0.000000 5.309909 4.015054 6.369247 4.465887 3.435237 2.698799 2.168176 4.643448 5.803048 3.415143 1.096868 6.123282 6.675314 3.911117 2.175854 3.435776 3.036865 4.183095 2.379675 3.673544 0.000000 8.092025 2.866645 4.592802 3.375111 4.752088 5.417564 6.844992 2.281491 3.407287 7.941666 7.330604 1.090063 2.218974 9.239252 8.711312 9.579689 4.988586 5.440284 5.010309 5.557485 6.757896 0.000000 7.136794 4.594466 2.862687 3.376042 4.759522 5.586786 7.024547 3.405600 2.281104 7.714902 7.952475 2.219207 1.090060 9.092341 9.292893 9.804182 5.396733 4.919084 5.677228 5.331209 7.740692 2.745270 0.000000 3.111379 7.982538 7.147185 6.830084 5.449505 4.776191 3.464617 7.897497 7.487620 2.179840 3.908025 9.117738 8.913074 1.093772 3.437315 2.178144 5.637423 5.080961 5.571068 4.899823 5.004864 10.093322 9.717334 0.000000 6.073741 6.439885 8.297701 6.694945 5.420203 4.709681 3.464163 7.053399 7.956730 3.908480 2.175518 8.548770 8.999519 3.439623 1.095167 2.180551 4.941711 5.824294 4.711843 5.537573 2.504941 9.219967 10.047843 4.346020 0.000000 5.247948 8.091386 8.610710 7.634339 6.196918 5.477241 3.959401 8.385790 8.636527 3.432992 3.439029 9.802180 9.928116 2.172650 2.185100 1.095218 5.983543 6.174018 5.914553 5.995557 4.347975 10.645931 10.878546 2.501333 2.523687 0.000000 C12H10INO2 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 0 317.0383699999999 AuxInfo=1/0/N:15,16,11,14,12,13,6,5,7,10,8,9,1,4,2,3/E:(5,6)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:26IO1O1NCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s5;s6;s2s4;s3s4;s1s7;s7;s8;s9s12;s10;s11;s14s15;s5;s5;s6;s6;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5227777 0.2226042 0.1597819 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= 6670 NPrTT= 34021 LenC2= 6071 LenP2D= 20495. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 181 RedAO= T EigKep= 9.05D-04 NBF= 181 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 181 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 179 179 179 179 179 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -678.754495496334 -678.826880756626 -0.072385260292 -678.945060740128 -0.118179983502 -678.285940186448 0.659120553680 -678.984239805099 -0.698299618651 -679.038395882752 -0.054156077652 -679.041883285358 -0.003487402606 -679.042138559539 -0.000255274181 -679.042144351976 -0.000005792437 -679.042145307865 -0.000000955889 -679.042145345603 -0.000000037739 -679.042145364904 -0.000000019301 -679.042145368621 -0.000000003716 -679.042145368898 -0.000000000278 -679.042145368959 -0.000000000061 -679.042145368949 0.000000000011 -679.042145369 16 6.678114046242e+02 -3.494648758764e+03 1.189132708030e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=138788702. IVT= 119353 IEndB= 119353 NGot= 939524096 MDV= 803749588 LenX= 803749588 LenY= 803716386 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= 16471 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523651 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=138677302. 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= 16471 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 8.64D-15 1.23D-09 XBig12= 6.53D+02 1.43D+01. AX will form 81 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.64D-15 1.23D-09 XBig12= 3.66D+02 4.81D+00. 78 vectors produced by pass 2 Test12= 8.64D-15 1.23D-09 XBig12= 2.50D+00 1.69D-01. 78 vectors produced by pass 3 Test12= 8.64D-15 1.23D-09 XBig12= 1.32D-03 3.65D-03. 65 vectors produced by pass 4 Test12= 8.64D-15 1.23D-09 XBig12= 3.52D-07 5.17D-05. 11 vectors produced by pass 5 Test12= 8.64D-15 1.23D-09 XBig12= 3.33D-11 5.65D-07. 2 vectors produced by pass 6 Test12= 8.64D-15 1.23D-09 XBig12= 2.88D-15 4.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 393 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.492 8.383 213.281 18.887 -3.309 73.858 288.114 -23.365 528.355 48.484 -30.307 121.465 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1442.900S Sat Jul 1 11:30:07 2017 -18.78354 -18.78329 -14.06361 -10.03746 -10.03744 -9.96062 -9.95536 -9.95486 -9.95248 -9.93708 -9.92454 -9.92152 -9.92025 -9.91944 -9.91565 -0.99839 -0.98088 -0.89825 -0.80029 -0.77757 -0.72529 -0.70163 -0.67391 -0.63391 -0.63323 -0.60668 -0.56552 -0.55589 -0.53439 -0.51391 -0.46733 -0.45580 -0.44347 -0.43818 -0.42732 -0.42115 -0.40839 -0.39344 -0.38805 -0.37992 -0.37867 -0.37140 -0.36611 -0.36444 -0.33582 -0.32506 -0.32047 -0.30374 -0.28369 -0.26629 -0.25681 -0.25323 -0.23721 -0.23481 -0.23273 -0.21600 -0.14547 -0.06913 -0.05404 -0.05348 -0.01016 0.00012 0.03894 0.04324 0.05085 0.07349 0.08319 0.09361 0.10372 0.10683 0.11090 0.12070 0.12484 0.12694 0.13202 0.14243 0.14795 0.15667 0.17015 0.17600 0.18000 0.19318 0.20864 0.22183 0.23009 0.23643 0.24338 0.24992 0.25556 0.27435 0.28109 0.29175 0.29515 0.30572 0.31404 0.32307 0.32438 0.32967 0.33763 0.34733 0.35117 0.35996 0.36750 0.37464 0.38077 0.38788 0.39424 0.39852 0.40905 0.41983 0.42164 0.43718 0.44069 0.44281 0.45243 0.45730 0.46675 0.50004 0.51333 0.51538 0.51974 0.52858 0.57836 0.60175 0.61999 0.62334 0.63578 0.65381 0.67371 0.69290 0.71125 0.73582 0.74399 0.75524 0.76423 0.77274 0.78479 0.81411 0.85223 0.86756 0.87978 0.89117 0.90741 0.92149 0.93633 0.97378 0.99154 1.00958 1.03589 1.06269 1.09645 1.12029 1.13134 1.14455 1.17093 1.19226 1.22793 1.23263 1.28773 1.32448 1.36285 1.45123 1.48240 1.65533 1.66867 13.29346 22.25431 22.31738 22.41979 22.47428 22.50879 22.55090 22.56032 22.64049 22.65513 22.66073 22.67058 22.76805 31.48209 41.51640 41.52236 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 I O O N C C C C C C C C C C C C H H H H H H H H H H 0.090280 -0.198913 -0.183439 -0.204188 -0.362634 -0.610007 0.595245 0.187212 0.180598 -0.531451 -0.387891 -0.257795 -0.251485 -0.158756 -0.227930 -0.232106 0.256236 0.264940 0.252736 0.258775 0.250746 0.274832 0.275461 0.249285 0.233022 0.237228 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 I O O N C C C C C C C C C C C C 0.090280 -0.198913 -0.183439 -0.204188 0.158542 -0.098495 0.595245 0.187212 0.180598 -0.531451 -0.137145 0.017036 0.023976 0.090528 0.005091 0.005122 0.00000 -3.75843609e-01 5.20482728e-01 -1.01487436e-01 1.79492012e+02 8.38341416e+00 2.13280844e+02 1.88867586e+01 -3.30937801e+00 7.38576132e+01 0.0003 0.0006 0.0007 2.5455 7.0106 8.0587 18.2466 25.9978 57.0698 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.2055 25.9315 57.0385 61.7066 98.6683 125.7591 144.9780 201.3658 228.0554 251.1529 269.9330 295.2195 323.9150 388.6697 401.4972 443.5598 521.1899 547.4414 564.2328 610.0870 628.8736 639.3342 689.1121 714.1834 737.2134 746.7699 762.4473 778.2760 817.4118 836.8257 874.7917 935.4732 938.5715 953.9067 990.5274 993.1416 1018.2613 1030.5358 1039.7987 1052.4929 1100.4825 1125.3620 1137.8916 1175.4664 1215.0186 1241.2328 1282.0053 1287.0499 1307.2046 1328.5091 1349.3243 1365.8366 1380.6735 1419.1357 1455.9165 1458.5575 1483.3945 1567.8347 1579.8605 1595.5690 1620.5890 1675.2454 3008.8739 3023.1878 3066.9883 3093.9459 3125.4613 3140.1543 3157.8604 3172.9089 3204.8005 3233.3198 11.1753 9.1019 5.7603 4.6796 5.4230 5.3962 8.0739 3.6435 6.5813 2.9934 6.4450 4.2400 4.8683 9.0766 2.7545 3.3390 3.7718 3.9132 6.9148 4.5282 3.0232 5.9384 7.6670 4.6937 6.8354 2.7932 1.5370 1.2610 2.1374 3.2392 1.4397 2.4445 1.3119 1.4052 1.3433 7.2645 3.1915 1.9874 2.1250 2.1127 2.5457 2.3042 1.5915 1.0678 2.2405 1.6225 1.6899 1.3570 1.3684 1.2994 2.8074 6.2994 1.6574 2.0937 1.7018 1.3951 1.0996 5.8865 6.9258 6.7645 11.2963 10.6287 1.0593 1.0589 1.1025 1.1064 1.0874 1.0892 1.0948 1.0997 1.0895 1.1106 0.0022 0.0036 0.0110 0.0105 0.0311 0.0503 0.1000 0.0870 0.2017 0.1112 0.2767 0.2177 0.3009 0.8079 0.2616 0.3870 0.6037 0.6910 1.2970 0.9930 0.7044 1.4301 2.1451 1.4105 2.1888 0.9178 0.5264 0.4500 0.8414 1.3365 0.6491 1.2604 0.6809 0.7533 0.7765 4.2216 1.9497 1.2436 1.3536 1.3789 1.8165 1.7193 1.2141 0.8693 1.9487 1.4728 1.6364 1.3244 1.3777 1.3512 3.0115 6.9239 1.8614 2.4843 2.1253 1.7487 1.4256 8.5253 10.1849 10.1465 17.4796 17.5746 5.6505 5.7022 6.1103 6.2398 6.2587 6.3279 6.4324 6.5228 6.5930 6.8409 0.0519 0.3719 0.4897 1.3387 1.5074 3.1828 6.1315 0.3627 1.2639 3.8715 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