Gaussian 09 GINC-KIMIK2069 CBGUSER 000002233 EM64L-G09RevD.01 10-Apr-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 158.09709999999995 1 1 AuxInfo=1/0/N:8,7,10,9,11,12,3,4,5,6,2,1/E:(9,10)/CRV:5.3,6.3,12.1/rA:28O1NNNNNCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s3s7;s2s8;s1s4s9;s2s5s6;s7;s7;s8;s8;s9;s10;s10;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20687.inp" -scrdir="/scratch/" chk=000002233.chk nprocshared=4 mem=3GB #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 000002233 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 14 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 0 2 2 2 2 2 0 0 0 0 0 0 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 (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 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 11 10 12 20 9 21 22 11 23 24 12 25 26 12 27 28 8 9 13 14 10 15 16 11 17 18 19 1.229 1.4611 1.3961 1.018 1.4635 1.02 1.0196 1.3786 1.0147 1.0149 1.3911 1.017 1.0172 1.3906 1.0163 1.0174 1.5347 1.5351 1.0976 1.0969 1.5252 1.0963 1.096 1.5225 1.0955 1.095 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 12 9 9 21 11 11 23 12 12 25 12 12 27 8 8 8 9 9 13 7 7 7 10 10 15 3 3 3 7 7 11 2 2 2 8 8 18 1 1 4 2 2 5 2 2 2 3 3 3 4 4 4 5 5 5 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 12 12 12 12 20 20 21 22 22 23 24 24 25 26 26 27 28 28 9 13 14 13 14 14 10 15 16 15 16 16 7 11 17 11 17 17 8 18 19 18 19 19 4 9 9 5 6 6 122.3615 120.3807 117.2411 109.9576 109.4255 105.7135 120.7617 122.7605 116.4768 121.0997 121.2365 117.6638 122.4358 120.6976 116.8666 111.9955 109.2617 109.5144 109.6235 109.5173 106.7893 112.1584 109.5918 110.0328 109.1956 108.3892 107.3454 109.4503 105.7466 108.851 112.2675 109.7749 110.6244 111.9694 108.3555 108.5751 108.8348 109.3971 109.6835 123.4073 123.4732 113.1051 121.5831 119.2461 119.1707 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 20 20 20 10 10 20 20 21 21 21 22 22 22 23 23 24 24 25 25 26 26 27 27 28 28 9 9 9 13 13 13 14 14 14 8 8 8 13 13 13 14 14 14 7 7 7 15 15 15 16 16 16 3 3 7 7 17 17 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 8 18 19 8 18 19 5 6 5 6 7 11 17 7 11 17 1 9 1 9 2 6 2 6 2 5 2 5 10 15 16 10 15 16 10 15 16 3 11 17 3 11 17 3 11 17 2 18 19 2 18 19 2 18 19 1 4 1 4 1 4 179.6228 -60.3357 58.7346 -1.9073 118.1341 -122.7955 179.9973 -0.0133 1.482 -178.5286 55.9677 -65.1708 175.9485 -59.7275 179.134 60.2533 0.8135 179.4722 -179.5773 -0.9186 0.0085 -179.9809 179.9911 0.0017 0.1029 -179.9075 -179.9917 -0.0021 179.2187 -59.3296 58.4847 -59.1244 62.3273 -179.8584 57.5214 178.973 -63.2127 -176.8491 -59.7455 63.7378 61.7019 178.8055 -57.7112 -55.1535 61.9502 -174.5666 -61.0059 179.233 59.405 177.3154 57.5544 -62.2736 60.6736 -59.0875 -178.9155 61.9926 -116.6651 -57.3025 124.0398 179.691 1.0333 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 27328 LenC2= 5006 LenP2D= 16841. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.51D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00164 0.00527 0.00669 0.00713 0.01058 0.01261 0.01763 0.01786 0.01800 0.01805 0.01998 0.02175 0.02546 0.02711 0.03389 0.03759 0.04115 0.04443 0.04624 0.04853 0.04923 0.05676 0.06083 0.07373 0.07543 0.08702 0.08831 0.08897 0.12358 0.12626 0.14551 0.15774 0.15915 0.15962 0.16002 0.16016 0.16043 0.16364 0.16548 0.17163 0.20879 0.21886 0.21982 0.23175 0.24918 0.25188 0.26429 0.27123 0.28545 0.28903 0.31419 0.33902 0.33990 0.34056 0.34124 0.34227 0.34244 0.34584 0.34734 0.36364 0.38147 0.41472 0.44326 0.44384 0.44474 0.44775 0.44820 0.44904 0.44952 0.45297 0.46512 0.47156 0.48192 0.49706 0.51784 0.83828 1.83262 RFO step: Lambda=-7.63234403D-08. 1 2 3 0.00199342 0.00000274 0.00000000 0.00000221 0.00000157 0.00000157 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 2.43315 2.78596 2.53328 2.02366 2.79593 1.93981 1.93436 2.55353 1.92781 1.94989 2.58541 1.93086 1.92172 2.58318 1.92236 1.92284 2.95965 2.96246 2.08717 2.09341 2.92217 2.08677 2.09176 2.94265 2.09580 2.09631 2.09747 2.21267 2.02105 2.04917 1.99719 2.00025 1.94949 2.12266 2.00663 2.15361 2.07828 2.13677 2.06813 2.10822 2.12531 2.04964 2.01785 1.89262 1.93116 1.85114 1.90925 1.85297 2.00552 1.91129 1.92770 1.87309 1.88636 1.85306 2.01348 1.89489 1.85830 1.96799 1.88194 1.83551 1.89261 1.92933 1.93201 1.90358 1.91976 1.88651 2.14869 2.14138 1.99294 2.06464 2.12925 2.08928 -3.02618 -0.94022 1.14958 0.14227 2.22823 -1.96516 3.13850 -0.00060 -0.03033 3.11376 0.74839 -1.47956 2.83529 -1.53612 2.51910 0.55077 0.02816 -3.09345 -3.08839 0.07319 -0.00042 3.13874 -3.13924 -0.00008 -0.01517 3.12895 3.11996 -0.01911 2.14824 -2.02576 0.00897 -2.05974 0.04945 2.08418 -0.03412 2.07506 -2.17339 2.61231 -1.48006 0.53848 0.51438 2.70519 -1.55945 -1.47726 0.71354 2.73209 -1.11098 3.07017 1.00402 3.04222 0.94018 -1.12597 1.05037 -1.05167 -3.11782 2.80728 -0.35420 0.55368 -2.60780 -1.49251 1.62919 -0.00001 0.00003 0.00001 -0.00002 -0.00010 0.00002 0.00002 0.00003 -0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00004 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00006 0.00003 0.00002 0.00002 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00003 0.00004 -0.00001 -0.00008 0.00001 0.00002 -0.00004 0.00002 0.00000 0.00000 0.00003 -0.00001 0.00002 -0.00005 0.00003 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00004 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00003 0.00003 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00003 0.00001 -0.00007 0.00002 -0.00002 0.00008 -0.00025 0.00000 0.00000 0.00006 -0.00001 -0.00012 0.00000 -0.00004 0.00001 0.00002 0.00001 0.00000 -0.00003 0.00005 0.00001 0.00002 -0.00005 -0.00001 0.00001 -0.00014 0.00004 0.00002 0.00002 -0.00018 -0.00027 0.00043 0.00008 0.00014 0.00002 -0.00007 0.00026 -0.00018 0.00009 -0.00004 -0.00008 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00007 -0.00014 0.00004 -0.00004 0.00003 -0.00004 0.00010 -0.00004 -0.00001 -0.00003 0.00006 0.00020 -0.00014 -0.00014 0.00006 -0.00007 0.00003 0.00008 -0.00001 0.00005 -0.00009 -0.00016 0.00017 -0.00001 0.00013 -0.00007 -0.00005 -0.00198 -0.00202 -0.00205 -0.00167 -0.00171 -0.00174 0.00070 0.00046 0.00039 0.00014 0.00021 0.00037 0.00017 -0.00004 0.00012 -0.00008 0.00019 0.00032 -0.00008 0.00006 0.00006 0.00030 0.00139 0.00163 0.00103 0.00078 0.00090 0.00065 0.00062 0.00075 0.00073 0.00073 0.00085 0.00084 0.00079 0.00091 0.00090 0.00130 0.00123 0.00115 0.00123 0.00116 0.00108 0.00121 0.00115 0.00107 -0.00041 -0.00040 -0.00032 -0.00050 -0.00049 -0.00041 -0.00052 -0.00051 -0.00043 -0.00014 -0.00028 -0.00005 -0.00019 0.00015 0.00001 0.00003 0.00006 0.00001 -0.00008 -0.00008 0.00001 0.00001 0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00004 0.00014 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00003 -0.00003 0.00000 -0.00002 -0.00003 0.00005 -0.00003 0.00008 0.00009 0.00004 -0.00003 0.00006 -0.00003 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00014 0.00013 0.00003 0.00004 -0.00010 0.00006 0.00007 0.00007 -0.00001 -0.00006 -0.00007 -0.00002 -0.00006 -0.00003 0.00010 -0.00021 0.00012 0.00012 -0.00006 -0.00002 -0.00012 -0.00004 0.00016 0.00009 0.00005 -0.00014 0.00009 0.00003 -0.00001 -0.00001 -0.00078 -0.00088 -0.00086 -0.00024 -0.00035 -0.00033 0.00103 0.00090 0.00049 0.00036 -0.00054 -0.00018 -0.00035 -0.00078 -0.00041 -0.00059 -0.00038 -0.00035 -0.00040 -0.00037 0.00062 0.00075 0.00104 0.00116 0.00071 0.00058 0.00117 0.00104 0.00022 0.00025 0.00027 0.00027 0.00030 0.00032 0.00044 0.00047 0.00049 -0.00001 -0.00029 -0.00019 -0.00011 -0.00039 -0.00029 -0.00016 -0.00044 -0.00033 0.00015 0.00024 0.00007 0.00005 0.00014 -0.00003 0.00014 0.00023 0.00005 0.00015 0.00013 0.00042 0.00039 0.00031 0.00028 -0.00004 0.00007 -0.00001 0.00000 -0.00033 0.00001 0.00002 0.00010 -0.00001 -0.00011 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00007 0.00018 0.00001 0.00000 -0.00007 -0.00001 0.00002 -0.00011 0.00001 0.00002 0.00000 -0.00020 -0.00022 0.00040 0.00016 0.00023 0.00006 -0.00010 0.00032 -0.00021 0.00009 -0.00002 -0.00008 0.00000 -0.00002 0.00001 -0.00012 0.00013 0.00005 0.00010 -0.00024 0.00010 0.00003 0.00010 -0.00005 0.00004 -0.00011 -0.00002 -0.00008 0.00002 0.00030 -0.00035 -0.00001 0.00019 -0.00013 0.00001 -0.00003 -0.00006 0.00021 0.00000 -0.00011 0.00003 0.00007 0.00015 -0.00008 -0.00007 -0.00276 -0.00290 -0.00292 -0.00192 -0.00206 -0.00208 0.00173 0.00136 0.00087 0.00050 -0.00033 0.00019 -0.00018 -0.00081 -0.00029 -0.00066 -0.00020 -0.00003 -0.00047 -0.00031 0.00069 0.00105 0.00243 0.00279 0.00174 0.00136 0.00207 0.00169 0.00084 0.00100 0.00101 0.00100 0.00115 0.00116 0.00123 0.00138 0.00139 0.00129 0.00094 0.00096 0.00111 0.00077 0.00079 0.00105 0.00071 0.00073 -0.00026 -0.00016 -0.00025 -0.00044 -0.00034 -0.00044 -0.00038 -0.00028 -0.00038 0.00001 -0.00016 0.00037 0.00020 0.00046 0.00029 2.43311 2.78603 2.53327 2.02367 2.79560 1.93982 1.93438 2.55362 1.92780 1.94979 2.58541 1.93083 1.92173 2.58317 1.92236 1.92284 2.95958 2.96264 2.08717 2.09342 2.92211 2.08675 2.09178 2.94254 2.09581 2.09633 2.09747 2.21247 2.02082 2.04958 1.99735 2.00048 1.94955 2.12256 2.00695 2.15339 2.07837 2.13675 2.06806 2.10822 2.12530 2.04965 2.01773 1.89276 1.93121 1.85124 1.90901 1.85307 2.00555 1.91140 1.92766 1.87313 1.88625 1.85304 2.01340 1.89492 1.85860 1.96764 1.88193 1.83570 1.89248 1.92934 1.93197 1.90353 1.91997 1.88651 2.14858 2.14141 1.99301 2.06480 2.12917 2.08921 -3.02894 -0.94312 1.14667 0.14035 2.22616 -1.96723 3.14024 0.00076 -0.02945 3.11426 0.74807 -1.47937 2.83511 -1.53694 2.51881 0.55010 0.02797 -3.09348 -3.08886 0.07288 0.00027 3.13979 -3.13681 0.00272 -0.01343 3.13031 3.12203 -0.01742 2.14908 -2.02477 0.00998 -2.05874 0.05060 2.08534 -0.03290 2.07644 -2.17200 2.61360 -1.47912 0.53944 0.51549 2.70595 -1.55867 -1.47621 0.71425 2.73282 -1.11124 3.07001 1.00376 3.04178 0.93984 -1.12641 1.04998 -1.05195 -3.11820 2.80729 -0.35436 0.55405 -2.60760 -1.49206 1.62948 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000020 0.009784 0.001993 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.450156e-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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 11 10 12 20 9 21 22 11 23 24 12 25 26 12 27 28 8 9 13 14 10 15 16 11 17 18 19 1.2876 1.4743 1.3406 1.0709 1.4795 1.0265 1.0236 1.3513 1.0202 1.0318 1.3681 1.0218 1.0169 1.367 1.0173 1.0175 1.5662 1.5677 1.1045 1.1078 1.5463 1.1043 1.1069 1.5572 1.109 1.1093 1.1099 -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 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 10 10 12 9 9 21 11 11 23 12 12 25 12 12 27 8 8 8 9 9 13 7 7 7 10 10 15 3 3 3 7 7 11 2 2 2 8 8 18 1 1 4 2 2 5 2 2 2 3 3 3 4 4 4 5 5 5 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 12 12 12 12 20 20 21 22 22 23 24 24 25 26 26 27 28 28 9 13 14 13 14 14 10 15 16 15 16 16 7 11 17 11 17 17 8 18 19 18 19 19 4 9 9 5 6 6 126.7767 115.7974 117.409 114.4307 114.6058 111.6973 121.6193 114.9715 123.3926 119.0764 122.428 118.4954 120.7919 121.7714 117.4357 115.6142 108.4394 110.6475 106.0624 109.3919 106.1674 114.908 109.509 110.4492 107.3202 108.0805 106.1724 115.364 108.5694 106.4726 112.7577 107.8273 105.167 108.4384 110.5427 110.6958 109.0673 109.994 108.0888 123.1106 122.6921 114.1869 118.2954 121.9973 119.7072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 12 12 12 20 20 20 10 10 20 20 21 21 21 22 22 22 23 23 24 24 25 25 26 26 27 27 28 28 9 9 9 13 13 13 14 14 14 8 8 8 13 13 13 14 14 14 7 7 7 15 15 15 16 16 16 3 3 7 7 17 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 8 18 19 8 18 19 5 6 5 6 7 11 17 7 11 17 1 9 1 9 2 6 2 6 2 5 2 5 10 15 16 10 15 16 10 15 16 3 11 17 3 11 17 3 11 17 2 18 19 2 18 19 2 18 19 1 4 1 4 1 -173.3874 -53.8707 65.8661 8.1513 127.668 -112.5951 179.823 -0.0343 -1.7376 178.4051 42.8799 -84.7727 162.4499 -88.0134 144.334 31.5566 1.6137 -177.2415 -176.9514 4.1933 -0.0239 179.8368 -179.8651 -0.0044 -0.8691 179.2756 178.7604 -1.095 123.0848 -116.0678 0.514 -118.0143 2.8331 119.4149 -1.9551 118.8924 -124.5258 149.6745 -84.8015 30.8527 29.4717 154.9957 -89.3502 -84.641 40.8831 156.5372 -63.6543 175.9079 57.526 174.3064 53.8686 -64.5134 60.1816 -60.2562 -178.6381 160.8451 -20.2942 31.7235 -149.4159 -85.5147 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 158.09709999999995 AuxInfo=1/0/N:8,7,10,9,11,12,3,4,5,6,2,1/E:(9,10)/CRV:5.3,6.3,12.1/rA:28O1NNNNNCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s3s7;s2s8;s1s4s9;s2s5s6;s7;s7;s8;s8;s9;s10;s10;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.653771 0.000000 2.902737 5.255648 0.000000 2.297070 5.697563 3.354098 0.000000 6.364300 2.432868 7.127117 7.847079 0.000000 7.051655 2.404180 7.388983 7.904781 2.398949 0.000000 3.039004 3.002532 2.448411 3.555296 5.188850 5.064279 0.000000 3.553151 2.475585 3.820498 3.671305 4.900891 4.365212 1.534660 0.000000 2.427424 4.411002 1.463492 2.421971 6.563505 6.561455 1.535146 2.544917 0.000000 4.720668 1.461071 4.986631 5.156780 3.781798 2.857661 2.539147 1.525248 3.905286 0.000000 1.228954 4.745888 2.381020 1.378605 6.782011 7.063050 2.538911 3.034616 1.522517 4.437365 0.000000 5.939188 1.396127 6.506513 7.083310 1.391140 1.390623 4.308175 3.801359 5.762864 2.503515 6.120759 0.000000 4.051514 3.355665 2.708827 4.412945 5.424522 5.040411 1.097575 2.161288 2.166350 2.770853 3.481441 4.480541 0.000000 2.835693 2.645164 2.655163 4.042932 4.506321 4.859267 1.096920 2.164041 2.164506 2.761922 2.797734 3.871734 1.761657 0.000000 4.178012 3.409778 4.138252 3.665065 5.837274 4.948743 2.164557 1.096284 2.780222 2.151227 3.384582 4.632495 2.504696 3.068864 0.000000 3.008877 2.716990 4.108719 3.199176 5.000531 4.768150 2.169970 1.096006 2.780222 2.140641 2.670416 4.051041 3.070901 2.520358 1.766210 0.000000 3.300370 5.028172 2.092327 2.461458 7.315270 6.994138 2.166703 2.818239 1.095452 4.228382 2.166342 6.371713 2.483070 3.068658 2.608079 3.170379 0.000000 5.337367 2.083588 5.897285 5.544319 4.097495 2.821536 3.475566 2.145632 4.686194 1.094984 5.036599 2.788622 3.760884 3.762471 2.451261 2.448818 4.886197 0.000000 5.432816 2.086552 5.128339 5.785191 4.094217 2.802784 2.771786 2.153010 4.200300 1.095215 5.041213 2.781574 2.551304 3.092627 2.490753 3.048177 4.404757 1.790629 0.000000 3.886278 1.018041 4.780712 5.253613 2.605929 3.308568 2.811309 2.602663 4.051260 2.162326 4.187250 2.070447 3.388019 2.167376 3.672594 2.592999 4.839554 2.845719 2.870814 0.000000 2.681993 5.015455 1.019967 3.818081 6.627507 7.201613 2.618515 4.040546 2.049669 5.037768 2.614656 6.188605 2.976857 2.383006 4.591877 4.237664 2.943880 6.000051 5.241907 4.401388 0.000000 3.859901 5.436328 1.019642 4.186019 7.271589 7.365699 2.640127 4.083301 2.043052 5.092089 3.286279 6.600701 2.464955 2.934960 4.310886 4.603610 2.379265 6.055336 5.013071 5.097343 1.625829 0.000000 2.578858 6.260296 4.209748 1.014668 8.296305 8.477966 4.423406 4.401875 3.374678 5.818288 2.088304 7.612629 5.348031 4.788377 4.439167 3.733068 3.475692 6.099911 6.551751 5.754995 4.552423 5.103370 0.000000 3.211669 6.078586 3.564328 1.014851 8.358666 8.147664 3.753904 3.800686 2.583850 5.313285 2.108230 7.466336 4.434120 4.462696 3.503319 3.529422 2.169594 5.654010 5.817304 5.777397 4.243495 4.224681 1.725589 0.000000 5.840855 2.666738 6.787255 7.542984 1.016996 3.328319 5.089703 4.981383 6.334567 4.122494 6.415208 2.105019 5.449129 4.254486 6.007028 4.953847 7.192931 4.554092 4.556280 2.431744 6.179092 7.021548 7.935903 8.152562 0.000000 7.373740 3.355777 8.089985 8.854758 1.017175 2.619187 6.148016 5.830278 7.551373 4.606532 7.798351 2.106539 6.305543 5.482877 6.718391 5.958279 8.281523 4.815861 4.809092 3.618339 7.579143 8.186181 9.296741 9.352931 1.740543 0.000000 7.109434 2.642498 7.282649 7.670827 3.335675 1.016271 4.889330 4.042442 6.354511 2.531135 6.948206 2.117226 4.783997 4.908781 4.421622 4.559470 6.634918 2.329429 2.305172 3.649519 7.236562 7.212725 8.287247 7.793731 4.197173 3.633402 0.000000 7.978135 3.331657 8.322391 8.905380 2.610311 1.017445 6.040778 5.382206 7.548364 3.874706 8.044818 2.100866 5.973920 5.777084 5.954438 5.761328 7.995807 3.777681 3.758521 4.154644 8.088836 8.269470 9.459626 9.162366 3.623873 2.418564 1.732789 0.000000 1.7598168 0.3393745 0.3328092 -14.06594 -10.23419 -10.09450 -10.09226 -10.03631 -10.03199 -10.01510 -1.10139 -1.05988 -1.01231 -0.99888 -0.92723 -0.91462 -0.86549 -0.79737 -0.76660 -0.73047 -0.71244 -0.69453 -0.66994 -0.63460 -0.63133 -0.62097 -0.59263 -0.58608 -0.57811 -0.56512 -0.53877 -0.52653 -0.50941 -0.47781 -0.47279 -0.46374 -0.44230 -0.43443 -0.42985 -0.42064 -0.41866 -0.39479 -0.32367 -0.30422 -0.27418 -0.20413 -0.13581 -0.11101 -0.10461 -0.09072 -0.08391 -0.05983 -0.04067 -0.03782 -0.02717 -0.02227 -0.00819 0.00683 0.01519 0.02287 0.02920 0.03919 0.05094 0.05917 0.07255 0.07616 0.08061 0.09530 0.09768 0.09868 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.82815 -14.21444 -14.21402 -14.21366 -14.10916 -14.06594 -10.23419 -10.09450 -10.09226 -10.03631 -10.03199 -10.01510 -1.10139 -1.05988 -1.01231 -0.99888 -0.92723 -0.91462 -0.86549 -0.79737 -0.76660 -0.73047 -0.71244 -0.69453 -0.66994 -0.63460 -0.63133 -0.62097 -0.59263 -0.58608 -0.57811 -0.56512 -0.53877 -0.52653 -0.50941 -0.47781 -0.47279 -0.46374 -0.44230 -0.43443 -0.42985 -0.42064 -0.41866 -0.39479 -0.32367 -0.30422 -0.27418 -0.20413 -0.13581 -0.11101 -0.10461 -0.09072 -0.08391 -0.05983 -0.04067 -0.03782 -0.02717 -0.02227 -0.00819 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6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13245 0.85925 0.97127 0.83345 1.12094 1.06041 1.22577 0.39948 0.20500 0.42853 1.15911 0.83127 0.82515 0.69592 0.93786 1.00008 1.18025 0.10688 0.15816 0.45074 1.15940 0.83094 0.84712 0.79345 1.20880 0.95266 0.90115 0.52315 0.12225 0.14304 1.15915 0.83127 0.82956 0.72289 1.09966 1.00220 1.04002 0.40156 0.22594 0.30196 1.15902 0.83146 0.81737 0.74054 1.00291 0.95511 1.20118 0.23888 0.18115 0.49821 1.15903 0.83147 0.82172 0.72880 0.98744 0.97722 1.19365 0.20534 0.20859 0.50420 1.17429 0.81414 0.72767 0.61225 0.87683 0.92095 0.87502 0.09160 0.16863 0.16185 1.17421 0.81418 0.72086 0.64746 0.83309 0.94513 0.91411 0.02430 0.24698 0.12759 1.17430 0.81407 0.73352 0.58293 0.86932 0.91417 0.83841 0.10107 0.19587 0.05776 1.17427 0.81423 0.73381 0.64890 0.91846 0.77415 0.96557 0.12672 0.05150 0.20288 1.17452 0.81402 0.79326 0.21232 0.77718 0.87382 0.84426 0.08801 0.05589 0.13364 1.17456 0.81466 0.79042 0.12550 0.85365 0.84068 0.77391 0.00904 -0.01354 0.13083 0.51654 0.25996 0.51896 0.28152 0.51315 0.24609 0.51520 0.22495 0.52234 0.24188 0.51744 0.21253 0.51685 0.23222 0.48657 0.15483 0.50524 0.22282 0.51031 0.22885 0.48936 0.16494 0.49425 0.18181 0.48129 0.14510 0.48148 0.14866 0.48176 0.12010 0.48327 0.14868 13.7710 -2.7472 -0.4999 14.0512 -4.0794 -58.6261 -65.7930 15.9222 9.7280 4.4240 38.7534 -15.7932 -22.9602 15.9222 9.7280 4.4240 302.8752 6.8248 -1.9397 51.6836 -5.7292 -39.9546 -30.2609 0.3075 5.0935 5.7363 -1739.5042 -397.8481 -341.6450 178.4991 299.1357 76.5610 18.2693 23.1828 -15.2677 -440.4555 -587.7995 -136.0320 46.3184 4.7244 -6.5668 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 0 158.09709999999995 AuxInfo=1/0/N:8,7,10,9,11,12,3,4,5,6,2,1/E:(9,10)/CRV:5.3,6.3,12.1/rA:28O1NNNNNCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s3s7;s2s8;s1s4s9;s2s5s6;s7;s7;s8;s8;s9;s10;s10;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.610043 0.000000 3.664909 5.187405 0.000000 2.320467 4.816422 2.628713 0.000000 3.283279 2.325435 6.711843 5.457843 0.000000 4.729186 2.368045 7.488646 6.996958 2.365162 0.000000 2.961987 3.058015 2.575611 3.749769 5.077299 5.225573 0.000000 3.339549 2.450864 3.915007 4.736924 4.734916 4.434607 1.566180 0.000000 2.499707 3.817010 1.479545 2.444376 5.448702 6.163960 1.567667 2.652047 0.000000 3.562823 1.474266 5.120124 5.470503 3.733287 2.947594 2.623757 1.546347 3.809436 0.000000 1.287568 3.544276 2.466021 1.351268 4.539585 5.811200 2.602124 3.434390 1.557185 4.125138 0.000000 3.390111 1.340553 6.385129 5.671519 1.368140 1.366958 4.345035 3.752956 5.051406 2.517338 4.524299 0.000000 4.019681 4.029541 2.593927 4.441632 6.108933 6.042593 1.104482 2.183366 2.153044 3.321709 3.475585 5.296695 0.000000 2.846648 2.790926 3.036359 3.804849 4.572371 4.778960 1.107787 2.214428 2.199545 2.633930 2.706606 3.906833 1.768741 0.000000 4.423591 3.388758 4.389595 5.635309 5.707805 5.066535 2.197151 1.104269 3.346776 2.151124 4.392111 4.610595 2.284900 2.934113 0.000000 3.138160 2.674177 4.029226 4.522627 4.748999 4.729849 2.211233 1.106912 2.657448 2.163074 3.265645 3.928012 2.922560 2.976776 1.767929 0.000000 2.933322 4.140117 2.085572 2.929838 5.837031 6.486642 2.179936 2.688411 1.109049 4.021683 2.135064 5.402420 2.666879 3.066981 3.244471 2.302140 0.000000 4.368795 2.133496 6.018901 6.350481 4.113362 2.903657 3.561545 2.177737 4.670071 1.109318 5.001629 2.832824 4.165957 3.718149 2.431773 2.486872 4.674582 0.000000 4.211516 2.135881 5.411499 5.987994 4.157389 3.053412 2.863457 2.190169 4.281929 1.109931 4.689084 2.905767 3.323983 2.591669 2.517187 3.088647 4.684154 1.796421 0.000000 1.542564 1.070877 4.411435 3.768488 2.495217 3.315654 2.691097 2.486629 3.044421 2.166647 2.522407 2.065322 3.774912 2.486368 3.570900 2.505607 3.411476 2.942716 2.866665 0.000000 4.025496 5.387457 1.026504 3.041826 6.852537 7.570398 2.752040 4.270014 2.121098 5.315013 2.925911 6.520608 2.610438 2.895267 4.722914 4.609902 2.970193 6.300478 5.405840 4.681818 0.000000 4.505682 5.869150 1.023619 3.460706 7.548735 8.178563 3.069818 4.239248 2.120857 5.608378 3.323422 7.129925 2.811333 3.738957 4.491795 4.296736 2.289063 6.410401 5.913728 5.157032 1.696595 0.000000 2.598075 5.188672 3.631613 1.020151 5.390460 7.202088 4.616410 5.500027 3.407150 6.053938 2.076548 5.845740 5.381253 4.546853 6.464424 5.232620 3.838144 6.905439 6.593131 4.130067 3.963024 4.455321 0.000000 3.202189 5.538660 2.075177 1.031839 6.399694 7.789922 3.902869 5.055242 2.474364 5.990139 2.016895 6.501627 4.361657 4.078539 5.818476 4.892146 2.929976 6.887017 6.443935 4.531325 2.512165 2.784932 1.806676 0.000000 2.536904 2.516602 6.109538 4.583804 1.021768 3.284807 4.817281 4.686986 4.908451 3.990340 3.798821 2.067493 5.890943 4.357829 5.742628 4.591756 5.305949 4.511261 4.513211 2.230072 6.295045 6.977314 4.429940 5.563456 0.000000 4.226109 3.263946 7.688531 6.315645 1.016931 2.611676 6.070463 5.702560 6.451695 4.598553 5.485222 2.097165 7.085304 5.514655 6.640282 5.720202 6.844336 4.868497 4.936324 3.511789 7.795435 8.543947 6.143322 7.282244 1.752030 0.000000 5.183388 2.611372 7.546876 7.400415 3.291717 1.017267 5.113978 4.175672 6.238706 2.634862 6.138244 2.080173 5.797471 4.751534 4.607324 4.590845 6.519865 2.391770 2.573115 3.669508 7.618277 8.149173 7.727087 8.107369 4.132299 3.624686 0.000000 5.456002 3.291702 8.396387 7.721788 2.600961 1.017521 6.199768 5.446013 7.083461 3.964979 6.605485 2.090128 7.028716 5.695537 6.078927 5.698806 7.419791 3.861848 4.022677 4.149437 8.455215 9.122397 7.824728 8.564783 3.615951 2.434637 1.738972 0.000000 1.5274386 0.4995097 0.3905562 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= 150 150 150 150 150 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 27328 LenC2= 5104 LenP2D= 17310. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 4.03D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 150 150 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -585.989198596317 -585.504727350385 0.484471245932 -586.058588172262 -0.553860821876 -586.259055042775 -0.200466870513 -586.243250973520 0.015804069255 -586.281185022521 -0.037934049002 -586.282981746515 -0.001796723994 -586.283003036827 -0.000021290312 -586.283009464888 -0.000006428061 -586.283010943527 -0.000001478639 -586.283041562821 -0.000030619294 -586.283041356754 0.000000206067 -586.283041753098 -0.000000396345 -586.283041782543 -0.000000029445 -586.283041803462 -0.000000020918 -586.283041804215 -0.000000000754 -586.283041804231 -0.000000000015 -586.283041804255 -0.000000000024 -586.283041804 18 5.837944017369e+02 -2.816842166020e+03 9.156455291496e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 402653184 MDV= 334952437 LenX= 334952437 LenY= 334928892 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.41791986e+00 -1.08082702e+00 -1.96681936e-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 8 7 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.019598474 0.048266715 0.000161695 0.050221157 0.018394197 0.007040997 -0.005790113 -0.002436261 0.013244897 0.000843276 -0.003040381 -0.007359980 -0.013865639 -0.026666350 -0.005444826 -0.014194914 0.024414492 0.002994105 0.005123702 -0.007311206 -0.015279925 0.003296253 0.005634269 0.003656536 0.007170867 0.005644454 0.011920643 -0.001669303 -0.008011697 -0.004444325 -0.020659206 -0.045864800 -0.009563631 -0.008573722 -0.006053401 -0.002112534 -0.000402623 -0.004027759 0.006066948 -0.002477890 0.008332520 0.002763290 0.000508113 -0.005567217 -0.002333508 -0.003630367 0.003070725 -0.006026476 -0.002214979 -0.005545822 -0.000892959 0.004013127 -0.005667257 -0.006804718 0.001947353 -0.006992733 0.005583009 -0.005562980 0.001895266 -0.000448135 -0.003145573 0.014263839 -0.003170648 -0.005607374 -0.008953223 0.009647955 -0.002148615 0.006698477 -0.002473174 -0.001458100 -0.002662628 0.003373565 -0.001213573 0.001720450 0.000098200 0.001515102 0.000131717 -0.000029317 -0.003167689 -0.000359249 -0.000521060 0.001545239 0.000692864 0.000353376 0.050221157 0.011985230 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -586.335620109444 -586.335722034815 -0.000101925371 -586.335722116705 -0.000000081890 -586.335695222842 0.000026893863 -586.335695256954 -0.000000034112 -586.335695372865 -0.000000115911 -586.335695391876 -0.000000019011 -586.335695413524 -0.000000021648 -586.335695413602 -0.000000000078 -586.335695413624 -0.000000000022 -586.335695414 10 5.835411170092e+02 -2.872538285355e+03 9.438101964638e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 402653184 MDV= 334952437 LenX= 334952437 LenY= 334928892 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 O O O O O O O O O O O O O O O O O O O O O O O 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 -18.872234 -14.175238 -14.165882 -14.150633 -14.139450 -14.107064 -10.181927 -10.134062 -10.070882 -10.070373 -10.027496 -10.023323 -1.078769 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0.854207 0.862685 0.897142 0.923327 0.939213 0.964513 0.968142 0.983945 0.989182 1.020923 1.049948 1.076703 1.127308 1.161918 1.192203 1.269766 1.275368 1.314482 1.370107 1.398112 1.631906 22.201186 22.282787 22.389028 22.437499 22.524332 22.542942 31.267234 31.319914 31.336778 31.370592 31.395929 41.440488 29.117006 22.046331 22.046061 22.043848 22.044709 22.049256 15.961779 15.958703 15.959560 15.959157 15.957732 15.957834 2.397662 1.969536 1.971800 2.004314 2.039791 1.898825 1.496844 1.627383 1.653823 1.596557 1.376886 1.449235 1.606687 1.450133 1.347200 1.529326 1.555636 1.312391 1.502337 1.196153 1.437340 1.382915 1.255421 1.488590 1.380273 1.779114 1.374968 1.505752 1.258643 1.283338 1.730245 1.973159 2.165318 1.802938 1.868051 2.047749 2.083225 1.320854 1.357394 1.310079 1.383407 1.351048 1.338877 1.275888 1.294148 1.329335 1.415606 1.411093 1.312848 1.443176 1.464266 1.617100 1.508003 1.694035 1.804515 1.669666 1.656818 1.786722 1.156647 1.389816 1.519889 1.212550 1.568443 1.688440 1.302920 1.359322 1.393852 1.422802 1.500386 1.831605 1.539036 1.986436 2.048336 1.937869 2.036339 2.241902 2.217436 2.450281 2.260413 2.367744 2.280342 2.630825 2.531529 2.770827 2.029257 1.988139 2.332769 2.350617 1.995283 2.375434 2.107951 2.239175 2.167512 2.414424 2.589561 2.452262 2.648648 2.708929 2.839527 2.875217 2.801364 2.899729 3.006719 2.881573 2.967774 3.188742 3.062600 2.834049 2.832762 2.955747 2.968112 2.853648 2.727372 2.525287 2.757739 2.703918 2.674683 3.026648 2.824864 2.963138 3.148186 3.119453 3.236781 3.277399 3.427896 3.433760 3.617053 5.059796 57.399014 57.410509 57.411265 57.397041 57.388463 57.376306 80.071656 80.074935 80.072998 80.072253 80.073916 105.844307 5.835411170092D+02 PT3880.400S 2017-04-10T20:41:09.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O N N N N N C C C C C C H H H H H H H H H H H H H H H H -0.236541 -0.345405 -0.481962 -0.614183 -0.625830 -0.617461 -0.423228 -0.447920 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.87223 -14.17524 -14.16588 -14.15063 -14.13945 -14.10706 -10.18193 -10.13406 -10.07088 -10.07037 -10.02750 -10.02332 -1.07877 -1.06920 -0.96930 -0.96238 -0.96187 -0.92703 -0.84419 -0.78917 -0.73838 -0.72139 -0.68070 -0.67374 -0.64545 -0.64366 -0.61784 -0.59385 -0.59177 -0.57808 -0.56406 -0.55668 -0.53923 -0.52275 -0.51076 -0.49809 -0.48796 -0.47788 -0.44969 -0.44475 -0.42528 -0.41805 -0.38168 -0.36199 -0.35643 -0.35204 -0.31580 -0.15602 -0.14730 -0.09781 -0.06918 -0.05995 -0.04517 -0.03289 -0.02682 -0.02556 -0.01529 -0.01138 -0.00631 -0.00171 0.01426 0.02450 0.03119 0.03690 0.04379 0.05642 0.07003 0.07536 0.09309 0.10415 0.11708 0.12629 0.13657 0.14398 0.15430 0.16487 0.17585 0.18323 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26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 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0.06208 0.20218 1.17463 0.81411 0.79759 0.23892 0.83058 0.88523 0.73610 -0.00589 0.09972 0.14505 1.17446 0.81466 0.79071 0.09485 0.87140 0.85839 0.79215 0.01787 0.00819 0.11664 0.51201 0.24131 0.51128 0.25771 0.51213 0.24212 0.51150 0.25509 0.51104 0.21788 0.51201 0.24216 0.51160 0.23743 0.44315 0.15062 0.49525 0.20309 0.49566 0.19010 0.48389 0.16708 0.46349 0.14287 0.47643 0.13970 0.48554 0.16290 0.48491 0.13648 0.48479 0.15878 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 O N N N N N C C C C C C H H H H H H H H H H H H H H H H -0.371797 -0.349032 -0.641461 -0.569143 -0.642900 -0.623348 -0.445780 -0.438065 -0.210132 -0.412949 0.283955 0.460687 0.246676 0.231004 0.245755 0.233405 0.271086 0.245832 0.250968 0.406227 0.301659 0.314235 0.349033 0.393642 0.383861 0.351559 0.378601 0.356422 1.00000 1.83106951e+00 1.29763025e-01 1.77101984e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6541 0.3298 0.4501 4.6875 -7.9752 -50.6082 -68.6644 3.3044 -7.6657 -7.2967 34.4408 -8.1923 -26.2485 3.3044 -7.6657 -7.2967 103.2458 34.1127 18.1636 -5.1885 31.4799 -3.3480 -24.6467 5.1265 -11.3848 -8.4054 -1293.3906 -627.5262 -254.1971 116.0407 21.2403 6.9102 59.2411 123.5810 112.9710 -333.6618 -423.8420 -154.9834 -48.2010 29.5514 17.3483 0 -586.3356954 8.628E-9 3.033E-5 25.6058608,-6.0907777,-19.5150831,2.456738,-5.6992481,-5.4249408 C01 [X(C6H16N5O1)] 1.4701686 0.1575015 0.2587997 @ -0.000004919 -0.000035851 -0.000014767 -0.000024979 0.000056943 -0.000002499 0.000115053 -0.000004765 -0.000054007 -0.000038793 -0.000004391 0.000013828 -0.000000478 0.000001680 0.000017620 -0.000006398 -0.000002439 0.000000235 0.000059232 -0.000026922 0.000046195 -0.000003655 0.000025151 -0.000000991 -0.000163967 0.000027642 -0.000044557 -0.000018370 -0.000037702 0.000017757 0.000067096 0.000001204 0.000066565 0.000007290 -0.000012328 -0.000011386 -0.000003070 -0.000006669 -0.000006676 -0.000007292 0.000010082 -0.000014546 0.000001593 -0.000002713 -0.000017815 0.000000080 0.000012292 -0.000014441 0.000014899 -0.000010312 -0.000007900 -0.000004712 -0.000002850 -0.000014868 0.000011852 0.000001167 -0.000009814 0.000004631 -0.000026968 0.000008476 -0.000006186 -0.000000752 0.000014549 -0.000022529 -0.000005839 -0.000008680 0.000001458 0.000001404 0.000016997 0.000008645 0.000024468 -0.000013969 0.000013788 0.000010563 0.000009172 0.000001095 0.000008576 0.000014138 -0.000000427 -0.000002224 0.000003760 -0.000000936 0.000001553 0.000007622 158.09709999999995 AuxInfo=1/0/N:8,7,10,9,11,12,3,4,5,6,2,1/E:(9,10)/CRV:5.3,6.3,12.1/rA:28O1NNNNNCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s3s7;s2s8;s1s4s9;s2s5s6;s7;s7;s8;s8;s9;s10;s10;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000002233 EM64L-G09RevD.01 10-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C6H16N5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 158.09709999999995 1 1 AuxInfo=1/0/N:8,7,10,9,11,12,3,4,5,6,2,1/E:(9,10)/CRV:5.3,6.3,12.1/rA:28O1NNNNNCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s3s7;s2s8;s1s4s9;s2s5s6;s7;s7;s8;s8;s9;s10;s10;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21960.inp" -scrdir="/scratch/" chk=000002233-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 000002233 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 14 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 0 2 2 2 2 2 0 0 0 0 0 0 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 (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| 0.000251 0.000066 0.038230 0.010420 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.721577e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 758.8512605700 152 352 152 47 47 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.09709999999995 AuxInfo=1/0/N:8,7,10,9,11,12,3,4,5,6,2,1/E:(9,10)/CRV:5.3,6.3,12.1/rA:28O1NNNNNCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s3s7;s2s8;s1s4s9;s2s5s6;s7;s7;s8;s8;s9;s10;s10;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.610043 0.000000 3.664909 5.187404 0.000000 2.320467 4.816422 2.628714 0.000000 3.283279 2.325434 6.711843 5.457842 0.000000 4.729186 2.368046 7.488645 6.996958 2.365162 0.000000 2.961988 3.058015 2.575611 3.749769 5.077299 5.225573 0.000000 3.339550 2.450864 3.915007 4.736924 4.734916 4.434608 1.566180 0.000000 2.499707 3.817009 1.479546 2.444376 5.448701 6.163960 1.567667 2.652047 0.000000 3.562823 1.474266 5.120124 5.470503 3.733287 2.947594 2.623757 1.546348 3.809436 0.000000 1.287569 3.544275 2.466020 1.351268 4.539585 5.811200 2.602124 3.434390 1.557184 4.125138 0.000000 3.390110 1.340553 6.385128 5.671518 1.368140 1.366958 4.345035 3.752956 5.051405 2.517339 4.524299 0.000000 4.019681 4.029542 2.593926 4.441632 6.108933 6.042594 1.104482 2.183366 2.153044 3.321710 3.475584 5.296695 0.000000 2.846648 2.790925 3.036358 3.804849 4.572371 4.778959 1.107787 2.214428 2.199545 2.633929 2.706605 3.906833 1.768741 0.000000 4.423591 3.388759 4.389595 5.635309 5.707805 5.066536 2.197150 1.104269 3.346776 2.151124 4.392110 4.610595 2.284900 2.934113 0.000000 3.138160 2.674177 4.029226 4.522627 4.748999 4.729850 2.211234 1.106912 2.657448 2.163074 3.265645 3.928012 2.922561 2.976776 1.767930 0.000000 2.933323 4.140117 2.085573 2.929838 5.837031 6.486643 2.179937 2.688411 1.109050 4.021684 2.135064 5.402421 2.666878 3.066981 3.244471 2.302141 0.000000 4.368795 2.133496 6.018901 6.350481 4.113361 2.903657 3.561545 2.177737 4.670071 1.109318 5.001629 2.832824 4.165957 3.718148 2.431774 2.486872 4.674582 0.000000 4.211516 2.135881 5.411499 5.987994 4.157388 3.053412 2.863458 2.190170 4.281929 1.109931 4.689083 2.905766 3.323984 2.591668 2.517188 3.088648 4.684155 1.796421 0.000000 1.542564 1.070876 4.411435 3.768487 2.495217 3.315654 2.691097 2.486629 3.044420 2.166647 2.522407 2.065322 3.774912 2.486368 3.570900 2.505607 3.411476 2.942716 2.866664 0.000000 4.025496 5.387456 1.026503 3.041826 6.852536 7.570398 2.752040 4.270014 2.121098 5.315013 2.925909 6.520607 2.610438 2.895267 4.722914 4.609902 2.970192 6.300478 5.405840 4.681818 0.000000 4.505683 5.869150 1.023620 3.460707 7.548735 8.178563 3.069818 4.239248 2.120858 5.608379 3.323422 7.129925 2.811333 3.738957 4.491795 4.296737 2.289063 6.410401 5.913728 5.157032 1.696595 0.000000 2.598075 5.188672 3.631613 1.020150 5.390460 7.202088 4.616410 5.500027 3.407149 6.053939 2.076548 5.845740 5.381252 4.546853 6.464424 5.232620 3.838144 6.905439 6.593131 4.130067 3.963023 4.455321 0.000000 3.202189 5.538660 2.075177 1.031840 6.399693 7.789922 3.902869 5.055242 2.474364 5.990139 2.016895 6.501626 4.361656 4.078539 5.818476 4.892146 2.929976 6.887017 6.443935 4.531324 2.512164 2.784933 1.806676 0.000000 2.536904 2.516602 6.109538 4.583803 1.021768 3.284808 4.817281 4.686986 4.908450 3.990341 3.798821 2.067493 5.890943 4.357829 5.742628 4.591756 5.305949 4.511261 4.513211 2.230072 6.295044 6.977314 4.429940 5.563456 0.000000 4.226109 3.263946 7.688531 6.315645 1.016931 2.611676 6.070464 5.702561 6.451695 4.598553 5.485223 2.097165 7.085304 5.514655 6.640283 5.720202 6.844337 4.868497 4.936324 3.511789 7.795434 8.543947 6.143323 7.282244 1.752031 0.000000 5.183389 2.611373 7.546876 7.400416 3.291717 1.017267 5.113978 4.175673 6.238706 2.634862 6.138245 2.080174 5.797472 4.751534 4.607324 4.590845 6.519865 2.391770 2.573115 3.669509 7.618277 8.149173 7.727088 8.107370 4.132300 3.624686 0.000000 5.456002 3.291702 8.396387 7.721787 2.600961 1.017521 6.199768 5.446013 7.083461 3.964979 6.605485 2.090129 7.028716 5.695537 6.078928 5.698806 7.419792 3.861848 4.022676 4.149437 8.455215 9.122397 7.824728 8.564783 3.615952 2.434638 1.738972 0.000000 C6H16N5O(1+) 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 0 158.09709999999995 AuxInfo=1/0/N:8,7,10,9,11,12,3,4,5,6,2,1/E:(9,10)/CRV:5.3,6.3,12.1/rA:28O1NNNNNCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s3s7;s2s8;s1s4s9;s2s5s6;s7;s7;s8;s8;s9;s10;s10;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5274384 0.4995097 0.3905562 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= 5460 NPrTT= 27328 LenC2= 5104 LenP2D= 17310. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 4.03D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 149 149 149 150 150 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -586.082920255082 -586.082868988652 0.000051266430 -586.260314020496 -0.177445031844 -586.182593121309 0.077720899187 -586.321012723071 -0.138419601761 -586.335204051020 -0.014191327949 -586.335663033751 -0.000458982731 -586.335730051841 -0.000067018090 -586.335734948433 -0.000004896592 -586.335641104794 0.000093843639 -586.335641030564 0.000000074230 -586.335641314020 -0.000000283456 -586.335641335908 -0.000000021888 -586.335641361242 -0.000000025334 -586.335641362173 -0.000000000931 -586.335641362231 -0.000000000058 -586.335641362245 -0.000000000014 -586.335641362 17 5.835413457975e+02 -2.872538592616e+03 9.438103448861e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491716. IVT= 89998 IEndB= 89998 NGot= 402653184 MDV= 334952181 LenX= 334952181 LenY= 334928636 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69409920. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 5.67D-15 1.15D-09 XBig12= 1.51D+02 4.76D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 5.67D-15 1.15D-09 XBig12= 3.82D+01 1.54D+00. 84 vectors produced by pass 2 Test12= 5.67D-15 1.15D-09 XBig12= 7.34D-02 3.18D-02. 84 vectors produced by pass 3 Test12= 5.67D-15 1.15D-09 XBig12= 2.35D-05 3.52D-04. 40 vectors produced by pass 4 Test12= 5.67D-15 1.15D-09 XBig12= 1.87D-09 3.79D-06. 3 vectors produced by pass 5 Test12= 5.67D-15 1.15D-09 XBig12= 4.36D-14 1.77D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 379 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 134.594 -0.306 108.616 0.456 1.095 66.036 206.053 -1.116 172.878 0.801 2.466 106.093 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1015.900S 2017-04-10T20:45:29.000+02:00 -18.87224 -14.17524 -14.16589 -14.15062 -14.13945 -14.10705 -10.18192 -10.13406 -10.07087 -10.07037 -10.02749 -10.02332 -1.07877 -1.06920 -0.96929 -0.96238 -0.96187 -0.92703 -0.84419 -0.78917 -0.73838 -0.72139 -0.68070 -0.67373 -0.64545 -0.64366 -0.61783 -0.59385 -0.59177 -0.57808 -0.56405 -0.55667 -0.53923 -0.52275 -0.51076 -0.49809 -0.48796 -0.47788 -0.44969 -0.44475 -0.42528 -0.41805 -0.38168 -0.36199 -0.35643 -0.35204 -0.31580 -0.15601 -0.14729 -0.09781 -0.06918 -0.05995 -0.04517 -0.03289 -0.02681 -0.02556 -0.01528 -0.01137 -0.00631 -0.00170 0.01427 0.02450 0.03119 0.03689 0.04380 0.05643 0.07003 0.07536 0.09308 0.10416 0.11711 0.12630 0.13657 0.14400 0.15430 0.16486 0.17585 0.18324 0.18474 0.19549 0.21514 0.22001 0.24418 0.25023 0.26054 0.26473 0.28043 0.29096 0.29537 0.30396 0.31624 0.32904 0.33719 0.34945 0.35300 0.36053 0.38353 0.39567 0.40315 0.41782 0.42375 0.47203 0.49437 0.52221 0.53289 0.56790 0.62113 0.63069 0.67444 0.68918 0.71995 0.72371 0.74510 0.77151 0.79975 0.81211 0.82601 0.82993 0.84761 0.85421 0.86268 0.89715 0.92333 0.93921 0.96451 0.96814 0.98393 0.98918 1.02092 1.04995 1.07669 1.12731 1.16188 1.19218 1.26976 1.27537 1.31444 1.37011 1.39811 1.63191 22.20120 22.28279 22.38903 22.43751 22.52434 22.54295 31.26723 31.31992 31.33678 31.37060 31.39594 41.44048 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 O N N N N N C C C C C C H H H H H H H H H H H H H H H H -0.371804 -0.349048 -0.641446 -0.569089 -0.642942 -0.623363 -0.445740 -0.438098 -0.210068 -0.412917 0.283905 0.460788 0.246649 0.230971 0.245742 0.233403 0.271079 0.245837 0.250956 0.406192 0.301653 0.314230 0.349035 0.393618 0.383875 0.351560 0.378597 0.356427 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N N N N N C C C C C C -0.371804 0.057144 -0.025563 0.173564 0.092493 0.111661 0.031879 0.041046 0.061011 0.083876 0.283905 0.460788 1.00000 1.42622691e+00 -1.97093303e-02 4.67820185e-01 1.34593664e+02 -3.06039244e-01 1.08616076e+02 4.56451246e-01 1.09515957e+00 6.60362336e+01 -20.7480 -1.1601 -0.0010 -0.0007 -0.0005 8.1707 29.8806 47.5705 65.0223 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.7572 47.2117 65.0060 94.6794 114.9905 155.9676 193.0560 209.5202 266.0193 287.7147 297.7242 324.0398 351.5651 394.0889 428.6161 489.9186 494.8339 501.7075 540.4769 549.9914 573.1048 622.7472 643.6102 690.6830 702.5748 712.5669 733.0186 829.2409 860.7252 886.8105 921.0668 986.7468 1015.9085 1044.5997 1047.5846 1061.0231 1071.6736 1083.2341 1090.7688 1118.7223 1151.6620 1185.2487 1199.5794 1223.9496 1273.0208 1301.6522 1322.9440 1344.2424 1354.0178 1364.4873 1391.5487 1466.9359 1476.0996 1479.3394 1508.4178 1514.6962 1618.7838 1631.9058 1647.8800 1651.8776 1689.3773 1719.9257 2712.7503 2957.0345 2988.7545 2997.2327 3000.1348 3016.2423 3054.5890 3072.8156 3376.1515 3460.8790 3523.8160 3561.4682 3587.6232 3620.4590 3675.9860 3691.7651 4.0812 3.1716 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