Gaussian 09 GINC-KIMIK2023 CBGUSER 000138464 EM64L-G09RevD.01 12-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 220.09539999999987 0 1 AuxInfo=1/0/N:9,10,11,12,13,14,15,16,7,8,1,2,3,5,4,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,15)(14,16)/CRV:5.3,6.3,7.3,8.3,11.1,12.1,14.1,16.1/rA:28O1O1OOO1O1NNCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;;;s9;s10;s1s7s9;s2s8s10;s3s5s11;s4s6s12;s9;s9;s10;s10;s11;s11;s12;s12;s7;s8;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7115.inp" -scrdir="/scratch/" chk=000138464.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 000138464 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 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 3 3 4 4 5 6 7 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 12 12 12 13 14 15 27 16 28 15 16 8 13 25 14 26 11 13 17 18 12 14 19 20 15 21 22 16 23 24 1.2295 1.2335 1.3591 0.981 1.3588 0.981 1.2228 1.2231 1.3716 1.3809 1.0147 1.3771 1.0155 1.5267 1.5161 1.0967 1.0967 1.525 1.5182 1.0962 1.096 1.5131 1.0964 1.0962 1.5104 1.0961 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 16 8 8 13 7 7 14 11 11 11 13 13 17 12 12 12 14 14 19 9 9 9 15 15 21 10 10 10 16 16 23 1 1 7 2 2 8 3 3 5 4 4 6 3 4 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 27 28 13 25 25 14 26 26 13 17 18 17 18 18 14 19 20 19 20 20 15 21 22 21 22 22 16 23 24 23 24 24 7 9 9 8 10 10 5 11 11 6 12 12 111.8629 111.8698 119.1477 117.2215 123.6233 122.3568 116.1096 121.53 112.0342 110.1378 110.1672 108.5109 108.364 107.4945 110.8608 110.6953 110.7062 108.3667 108.3829 107.7238 112.747 109.7965 109.7944 107.8266 108.0397 108.5245 112.0301 110.1242 109.9702 107.947 107.9597 108.7156 125.5365 121.6292 112.8316 121.936 120.2956 117.7551 123.0185 111.3445 125.6361 123.0868 111.4304 125.4827 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 28 28 13 13 25 25 8 8 25 25 7 7 26 26 13 13 13 17 17 17 18 18 18 11 11 17 17 18 18 14 14 14 19 19 19 20 20 20 12 12 19 19 20 20 9 9 21 21 22 22 10 10 23 23 24 24 3 3 4 4 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 16 16 8 8 8 8 13 13 13 13 14 14 14 14 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 5 11 6 12 14 26 14 26 1 9 1 9 2 10 2 10 15 21 22 15 21 22 15 21 22 1 7 1 7 1 7 16 23 24 16 23 24 16 23 24 2 8 2 8 2 8 3 5 3 5 3 5 4 6 4 6 4 6 0.1219 179.8027 -0.0299 -179.9524 -149.997 30.6841 30.9681 -148.3508 0.0082 -179.3929 178.9775 -0.4235 -0.0067 178.6705 179.2758 -2.047 -178.4334 -58.1866 61.0503 60.6885 -179.0647 -59.8277 -57.7216 62.5252 -178.2379 0.5737 -179.9988 122.3884 -58.1841 -121.1776 58.25 -179.5191 60.3293 -59.456 -59.226 -179.3776 60.8371 60.1603 -59.9913 -179.7766 -1.3053 179.9948 -122.9742 58.3259 120.3876 -58.3122 179.4249 -0.9044 58.0527 -122.2766 -59.0586 120.6121 178.0585 -1.8617 -60.5287 119.5511 56.8293 -123.091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 37500 LenC2= 5735 LenP2D= 18696. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.80D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00175 0.00193 0.00353 0.00446 0.00582 0.00668 0.00788 0.01831 0.02092 0.02219 0.02221 0.02234 0.03343 0.03664 0.03859 0.04109 0.04240 0.04420 0.04623 0.04991 0.05274 0.05474 0.05500 0.05581 0.08953 0.09089 0.09403 0.09468 0.12299 0.12609 0.12798 0.13109 0.13401 0.15752 0.15981 0.16006 0.20990 0.21875 0.21924 0.22086 0.22202 0.22742 0.23432 0.24188 0.24965 0.25016 0.25100 0.25223 0.26148 0.26921 0.30140 0.30191 0.30693 0.31149 0.31480 0.32274 0.33979 0.34019 0.34059 0.34079 0.34112 0.34142 0.34214 0.34817 0.44347 0.45113 0.46080 0.49568 0.50210 0.51191 0.51218 0.52969 0.53162 0.84069 0.87729 0.90662 0.94111 RFO step: Lambda=-2.94646840D-08. 1 2 3 0.00149658 0.00000113 0.00000000 0.00000055 0.00000008 0.00000008 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 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 2.41100 2.41097 2.64692 1.88197 2.64692 1.88197 2.36468 2.36464 2.65043 2.60457 1.93849 2.60456 1.93849 2.91097 2.87864 2.08880 2.09263 2.91097 2.87863 2.08879 2.09261 2.86120 2.09405 2.08591 2.86128 2.09404 2.08594 1.90782 1.90788 2.06987 1.97927 2.23369 2.06987 1.97925 2.23378 1.93249 1.93974 1.89370 1.94014 1.89609 1.85912 1.93246 1.93980 1.89370 1.94021 1.89602 1.85910 1.95434 1.89869 1.95918 1.89252 1.90553 1.84952 1.95440 1.89880 1.95918 1.89244 1.90535 1.84962 2.09356 2.16844 2.02094 2.09359 2.16836 2.02099 2.13095 1.93757 2.21451 2.13101 1.93746 2.21457 0.02192 -3.10227 -0.02185 3.10250 3.14014 -0.02524 0.02479 -3.14059 0.02878 -3.09050 3.13981 0.02054 -0.02793 3.09078 3.14136 -0.02311 -2.81491 -0.72347 1.31766 1.30296 -2.88879 -0.84766 -0.73556 1.35587 -2.88618 0.60654 -2.55844 2.77163 -0.39335 -1.47136 1.64684 2.81558 0.72413 -1.31719 -1.30219 2.88955 0.84823 0.73634 -1.35511 2.88676 -0.60816 2.55742 -2.77334 0.39223 1.46968 -1.64793 -2.89046 0.26956 1.29768 -1.82548 -0.70985 2.45017 2.89237 -0.26749 -1.29565 1.82768 0.71186 -2.44800 -0.00002 0.00000 -0.00005 0.00000 -0.00005 0.00000 0.00005 0.00006 -0.00002 0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 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 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 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 -0.00004 0.00002 -0.00011 0.00003 -0.00011 0.00003 0.00011 0.00012 -0.00004 0.00011 -0.00001 0.00005 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00005 0.00004 0.00000 0.00001 0.00006 0.00003 0.00001 0.00003 0.00003 -0.00002 0.00002 0.00000 0.00007 0.00002 -0.00007 0.00004 0.00006 -0.00012 -0.00004 0.00006 -0.00004 -0.00006 0.00010 -0.00002 -0.00004 -0.00002 -0.00010 -0.00005 0.00013 0.00009 0.00002 0.00009 0.00012 -0.00013 -0.00005 -0.00008 -0.00004 -0.00007 0.00011 -0.00005 0.00008 -0.00004 -0.00003 0.00012 -0.00009 -0.00001 0.00013 -0.00012 0.00000 0.00005 -0.00005 -0.00002 0.00008 -0.00006 0.00003 -0.00005 -0.00007 -0.00012 0.00071 -0.00003 -0.00025 -0.00099 -0.00031 -0.00027 0.00081 0.00085 -0.00017 -0.00010 0.00068 0.00076 0.00010 0.00001 0.00005 0.00016 0.00007 0.00011 0.00017 0.00009 0.00013 0.00030 0.00025 0.00030 0.00026 0.00030 0.00026 -0.00056 -0.00043 -0.00040 -0.00067 -0.00054 -0.00051 -0.00063 -0.00050 -0.00047 0.00058 0.00051 0.00068 0.00060 0.00052 0.00045 -0.00018 -0.00026 -0.00022 -0.00030 -0.00004 -0.00012 -0.00110 -0.00116 -0.00124 -0.00130 -0.00128 -0.00133 -0.00002 -0.00003 -0.00006 -0.00002 -0.00006 -0.00002 -0.00002 0.00000 -0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00004 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00004 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00003 0.00002 -0.00004 -0.00001 0.00001 0.00001 0.00002 0.00005 -0.00002 0.00004 -0.00005 0.00002 -0.00004 -0.00001 -0.00002 -0.00005 0.00002 0.00000 0.00006 -0.00001 0.00002 -0.00003 0.00003 0.00002 -0.00003 0.00004 -0.00004 0.00000 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00005 -0.00005 0.00001 -0.00006 0.00000 -0.00001 0.00056 0.00034 0.00041 0.00019 0.00004 0.00010 0.00022 0.00028 -0.00023 0.00008 0.00004 0.00034 -0.00016 -0.00015 -0.00012 -0.00015 -0.00015 -0.00012 -0.00015 -0.00014 -0.00011 -0.00033 -0.00039 -0.00036 -0.00043 -0.00033 -0.00039 -0.00003 -0.00006 -0.00003 -0.00007 -0.00011 -0.00007 -0.00011 -0.00015 -0.00011 0.00108 0.00076 0.00111 0.00079 0.00118 0.00086 -0.00020 -0.00028 -0.00019 -0.00026 -0.00027 -0.00035 -0.00006 -0.00007 -0.00003 -0.00004 -0.00003 -0.00004 -0.00006 0.00000 -0.00017 0.00001 -0.00017 0.00001 0.00009 0.00012 -0.00007 0.00009 -0.00002 0.00007 -0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00005 0.00002 0.00001 -0.00002 0.00002 -0.00002 0.00003 0.00000 0.00007 0.00003 -0.00007 0.00006 0.00006 -0.00015 -0.00002 0.00002 -0.00005 -0.00005 0.00011 -0.00001 0.00001 -0.00004 -0.00005 -0.00010 0.00016 0.00004 0.00001 0.00007 0.00007 -0.00011 -0.00004 -0.00002 -0.00005 -0.00005 0.00008 -0.00002 0.00011 -0.00007 0.00000 0.00008 -0.00009 0.00001 0.00014 -0.00014 0.00002 0.00005 -0.00007 -0.00002 0.00013 -0.00011 0.00004 -0.00011 -0.00007 -0.00013 0.00127 0.00031 0.00016 -0.00080 -0.00027 -0.00017 0.00103 0.00113 -0.00040 -0.00002 0.00072 0.00110 -0.00007 -0.00014 -0.00007 0.00000 -0.00007 0.00000 0.00003 -0.00005 0.00002 -0.00003 -0.00014 -0.00006 -0.00017 -0.00003 -0.00014 -0.00058 -0.00049 -0.00042 -0.00074 -0.00065 -0.00058 -0.00074 -0.00065 -0.00058 0.00166 0.00127 0.00178 0.00139 0.00170 0.00131 -0.00038 -0.00054 -0.00041 -0.00057 -0.00031 -0.00047 -0.00117 -0.00123 -0.00127 -0.00134 -0.00131 -0.00137 2.41094 2.41097 2.64675 1.88198 2.64676 1.88198 2.36477 2.36476 2.65036 2.60466 1.93847 2.60463 1.93847 2.91094 2.87865 2.08880 2.09263 2.91097 2.87865 2.08880 2.09262 2.86125 2.09407 2.08592 2.86127 2.09406 2.08592 1.90786 1.90788 2.06994 1.97930 2.23362 2.06993 1.97931 2.23363 1.93247 1.93976 1.89365 1.94009 1.89620 1.85912 1.93247 1.93976 1.89365 1.94011 1.89617 1.85914 1.95435 1.89876 1.95925 1.89242 1.90549 1.84951 1.95435 1.89876 1.95925 1.89242 1.90545 1.84955 2.09357 2.16853 2.02085 2.09359 2.16850 2.02085 2.13097 1.93762 2.21444 2.13099 1.93760 2.21445 0.02196 -3.10238 -0.02191 3.10237 3.14141 -0.02493 0.02495 -3.14139 0.02851 -3.09067 3.14084 0.02167 -0.02832 3.09076 -3.14110 -0.02202 -2.81498 -0.72362 1.31759 1.30296 -2.88886 -0.84766 -0.73553 1.35583 -2.88616 0.60651 -2.55858 2.77157 -0.39352 -1.47139 1.64670 2.81500 0.72364 -1.31761 -1.30293 2.88890 0.84765 0.73560 -1.35576 2.88617 -0.60650 2.55869 -2.77156 0.39363 1.47138 -1.64662 -2.89084 0.26902 1.29727 -1.82605 -0.71016 2.44970 2.89120 -0.26872 -1.29692 1.82635 0.71055 -2.44937 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000011 0.004870 0.001497 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.934126e-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 3 4 4 5 6 7 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 12 12 12 13 14 15 27 16 28 15 16 8 13 25 14 26 11 13 17 18 12 14 19 20 15 21 22 16 23 24 1.2758 1.2758 1.4007 0.9959 1.4007 0.9959 1.2513 1.2513 1.4025 1.3783 1.0258 1.3783 1.0258 1.5404 1.5233 1.1053 1.1074 1.5404 1.5233 1.1053 1.1074 1.5141 1.1081 1.1038 1.5141 1.1081 1.1038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 16 8 8 13 7 7 14 11 11 11 13 13 17 12 12 12 14 14 19 9 9 9 15 15 21 10 10 10 16 16 23 1 1 7 2 2 8 3 3 5 4 4 6 3 4 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 27 28 13 25 25 14 26 26 13 17 18 17 18 18 14 19 20 19 20 20 15 21 22 21 22 22 16 23 24 23 24 24 7 9 9 8 10 10 5 11 11 6 12 12 109.3102 109.3132 118.5948 113.4039 127.9811 118.5946 113.4025 127.9863 110.7236 111.1389 108.5009 111.162 108.6378 106.52 110.7217 111.1424 108.5009 111.1656 108.6338 106.5186 111.9752 108.787 112.2528 108.4336 109.1789 105.9698 111.9788 108.7933 112.2525 108.4289 109.1684 105.9753 119.9524 124.2426 115.7915 119.9536 124.2379 115.7944 122.0947 111.0148 126.882 122.0979 111.0084 126.8853 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 27 27 28 28 13 13 25 25 8 8 25 25 7 7 26 26 13 13 13 17 17 17 18 18 18 11 11 17 17 18 18 14 14 14 19 19 19 20 20 20 12 12 19 19 20 20 9 9 21 21 22 22 10 10 23 23 24 3 3 4 4 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 15 15 16 16 8 8 8 8 13 13 13 13 14 14 14 14 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 5 11 6 12 14 26 14 26 1 9 1 9 2 10 2 10 15 21 22 15 21 22 15 21 22 1 7 1 7 1 7 16 23 24 16 23 24 16 23 24 2 8 2 8 2 8 3 5 3 5 3 5 4 6 4 6 4 1.2558 -177.7471 -1.2517 177.7604 179.9165 -1.4464 1.4201 -179.9428 1.6487 -177.0727 179.898 1.1766 -1.6002 177.0887 -180.0132 -1.3243 -161.2825 -41.4521 75.4963 74.654 -165.5155 -48.5672 -42.1447 77.6858 -165.3658 34.7524 -146.5878 158.8027 -22.5375 -84.3028 94.357 161.3209 41.4899 -75.4692 -74.6098 165.5592 48.6001 42.1892 -77.6419 165.3991 -34.8449 146.5291 -158.9009 22.4732 84.2067 -94.4193 -165.6112 15.4448 74.3517 -104.5923 -40.6714 140.3846 165.7206 -15.3258 -74.2352 104.7184 40.7864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.09539999999987 AuxInfo=1/0/N:9,10,11,12,13,14,15,16,7,8,1,2,3,5,4,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,15)(14,16)/CRV:5.3,6.3,7.3,8.3,11.1,12.1,14.1,16.1/rA:28O1O1OOO1O1NNCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;;;s9;s10;s1s7s9;s2s8s10;s3s5s11;s4s6s12;s9;s9;s10;s10;s11;s11;s12;s12;s7;s8;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.757522 0.000000 5.007760 8.623413 0.000000 8.638775 4.952724 13.252873 0.000000 5.006829 7.409816 2.270129 12.292569 0.000000 7.437456 4.959069 12.343558 2.270858 11.702087 0.000000 2.322052 2.765894 6.094161 7.285552 5.158196 6.562635 0.000000 2.770584 2.283593 7.266684 6.125568 6.501003 5.225023 1.371638 0.000000 2.401101 4.946454 3.728136 9.647724 2.846200 8.898847 2.414567 3.700037 0.000000 4.976541 2.390743 9.691986 3.717888 8.908757 2.823714 3.768550 2.479580 6.138145 0.000000 2.758381 6.350254 2.373455 10.902481 2.437336 9.984017 3.756836 4.895180 1.526728 7.320765 0.000000 6.359020 2.707628 10.899972 2.372213 9.941338 2.433532 4.913705 3.780504 7.278757 1.524957 8.547356 0.000000 1.229471 4.052787 4.896085 8.424598 4.349730 7.497566 1.380870 2.373444 1.516121 4.808172 2.523151 6.068290 0.000000 4.059492 1.233483 8.436001 4.877416 7.487343 4.327780 2.408209 1.377066 4.788720 1.518167 6.081095 2.505826 3.601732 0.000000 4.263831 7.411691 1.359059 12.149403 1.222820 11.363849 4.944177 6.198576 2.531135 8.638410 1.513057 9.786717 3.876618 7.309059 0.000000 7.430710 4.211864 12.169351 1.358777 11.335811 1.223108 6.235912 4.989844 8.608753 2.516906 9.804993 1.510427 7.306341 3.856624 11.109499 0.000000 3.104721 4.723942 4.046241 9.555242 2.815964 9.037059 2.658263 3.966460 1.096736 6.248020 2.164871 7.219422 2.134778 4.816832 2.792386 8.619183 0.000000 3.096716 5.129220 4.025710 9.869479 2.786398 9.165887 2.656468 3.958693 1.096744 6.391134 2.165249 7.506653 2.132887 5.018975 2.769865 8.852078 1.768858 0.000000 5.174349 3.098723 9.935867 4.020808 9.188940 2.791452 4.054077 2.740504 6.412568 1.096208 7.570593 2.169952 5.060958 2.134313 8.899904 2.772670 6.677431 6.533005 0.000000 4.759726 3.085014 9.620408 4.044689 9.068585 2.783599 4.042458 2.740590 6.254775 1.096034 7.275772 2.169958 4.835678 2.134393 8.668665 2.780042 6.393459 6.664335 1.770450 0.000000 2.683642 6.773971 2.604784 11.130438 3.121616 10.022676 4.043284 5.034458 2.160274 7.455159 1.096386 8.788454 2.756096 6.332932 2.122993 9.961335 3.070361 2.514964 7.562944 7.383067 0.000000 2.729844 6.482427 2.615595 10.872143 3.115821 9.931697 4.058813 5.062030 2.160127 7.355623 1.096225 8.563139 2.778583 6.191597 2.125639 9.777225 2.496930 3.070351 7.712814 7.166345 1.779740 0.000000 6.473359 2.653231 10.839155 2.624246 9.863771 3.106087 5.045442 4.058198 7.284267 2.162658 8.533685 1.096093 6.151522 2.755546 9.731009 2.122049 7.078911 7.619877 3.076221 2.509418 8.893143 8.450482 0.000000 6.779290 2.655568 11.112073 2.596646 9.963642 3.123952 5.044844 4.050364 7.410659 2.160826 8.778534 1.096253 6.322424 2.746270 9.928388 2.122332 7.326517 7.493712 2.512513 3.074937 9.035613 8.912631 1.781658 0.000000 3.235275 2.573067 6.302520 7.382440 5.009650 6.939666 1.014749 2.045599 2.590640 4.124421 4.092257 5.042563 2.118568 2.643228 5.041151 6.459609 2.576976 2.571591 4.430783 4.595166 4.506257 4.514383 5.136345 4.976948 0.000000 2.535769 3.195839 7.353454 6.370998 6.861259 5.115315 2.034332 1.015461 4.031332 2.658694 5.006507 4.139699 2.569055 2.095233 6.407148 5.121678 4.505093 4.307634 2.657902 2.678435 4.943254 5.144593 4.544807 4.527736 2.873559 0.000000 5.947929 9.346216 0.981032 14.064755 2.393467 13.227830 6.879257 8.103669 4.472838 10.539205 3.249197 11.707515 5.749108 9.237536 1.949989 13.011841 4.675245 4.649839 10.790234 10.508981 3.516129 3.523670 11.626862 11.872981 6.988783 8.241237 0.000000 9.366742 5.893292 14.077904 0.980977 13.186182 2.394631 8.132070 6.920017 10.502160 4.459230 11.720366 3.247467 9.231592 5.729617 13.002781 1.949775 10.449016 10.732730 4.643958 4.667872 11.903568 11.669633 3.530098 3.509200 8.279540 7.070006 14.909300 0.000000 2.3719083 0.1190478 0.1145379 -18.74877 -14.08079 -14.07827 -10.04370 -10.04274 -10.01958 -10.01722 -9.92296 -9.92195 -9.92134 -9.92127 -1.04368 -1.04308 -1.01162 -0.98237 -0.95730 -0.95673 -0.93681 -0.80189 -0.74667 -0.73741 -0.66981 -0.64466 -0.60320 -0.59358 -0.55780 -0.53665 -0.51270 -0.47540 -0.47210 -0.46049 -0.45783 -0.42597 -0.42515 -0.42171 -0.41582 -0.40933 -0.40695 -0.37993 -0.37827 -0.36853 -0.35507 -0.34993 -0.34752 -0.33484 -0.33336 -0.32872 -0.32207 -0.29478 -0.28781 -0.28714 -0.24213 -0.24154 -0.22777 -0.22133 -0.20985 -0.04844 -0.04654 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8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.81825 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0.20875 -0.21072 0.21021 0.17393 -0.32831 0.19003 -0.03771 -0.12576 0.15240 0.19569 0.00048 -0.12142 0.01151 -0.08024 -0.12642 0.10267 -0.02313 -0.00786 -0.02354 -0.09276 0.21054 -0.28443 0.33718 0.00700 0.16510 0.38975 -0.47626 -0.60100 -0.40406 0.86188 -0.37054 0.32936 0.57525 0.10861 0.72366 1.10272 -0.88283 0.11922 0.07215 0.23863 0.21239 0.15956 0.03931 0.00896 0.23253 -0.05117 0.04956 0.29038 0.28848 0.16485 0.58884 0.29838 -0.15011 0.27641 0.24508 0.09707 0.04842 -0.11101 -0.02363 -0.02803 0.28429 -0.21797 -0.00046 0.00642 0.01643 -0.03064 -0.05217 -0.02660 0.03772 -0.03602 -0.00537 0.00245 -0.00188 -0.00433 0.00017 0.00216 -0.00080 0.00364 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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|27 H 1S|2S|28 H 1S|2S 1.13246 0.85925 0.97175 0.84016 1.31391 1.05624 1.03541 0.45257 0.20760 0.37005 1.13245 0.85926 0.96975 0.84267 1.31869 1.05575 1.03314 0.45727 0.21150 0.37035 1.13229 0.85943 0.95192 0.86928 1.00362 1.21319 1.26073 0.18642 0.41839 0.49890 1.13229 0.85943 0.95191 0.86932 1.00470 1.21142 1.26155 0.18704 0.41686 0.49980 1.13248 0.85922 0.97471 0.83863 1.31063 1.06820 1.02161 0.44318 0.20927 0.36436 1.13248 0.85922 0.97458 0.83895 1.31005 1.06951 1.02102 0.44079 0.20989 0.36594 1.15908 0.83117 0.82597 0.70459 0.89540 1.01603 1.21190 0.07444 0.14794 0.44986 1.15906 0.83119 0.82482 0.69841 0.90045 1.01883 1.20925 0.07104 0.16121 0.44765 1.17418 0.81419 0.72278 0.64904 0.85924 0.91119 0.94173 0.09413 0.15213 0.22831 1.17418 0.81420 0.72367 0.64353 0.85412 0.91322 0.94324 0.09487 0.14786 0.22881 1.17419 0.81421 0.72858 0.62216 0.84217 0.91348 0.95307 0.06012 0.12538 0.23283 1.17419 0.81421 0.72931 0.61970 0.84140 0.91379 0.95419 0.05956 0.12120 0.23640 1.17446 0.81414 0.79014 0.20106 0.89655 0.86970 0.74962 0.06129 0.04732 0.15380 1.17447 0.81412 0.79044 0.20790 0.89378 0.86730 0.75130 0.05613 0.05468 0.15201 1.17461 0.81396 0.80925 0.21148 0.87739 0.85596 0.72328 0.10621 0.09487 0.16896 1.17460 0.81395 0.80919 0.21113 0.88139 0.85404 0.72211 0.10790 0.09263 0.16998 0.51094 0.22811 0.51123 0.23435 0.51134 0.23573 0.51055 0.22563 0.50741 0.22345 0.50755 0.22117 0.50706 0.21752 0.50734 0.22195 0.48543 0.16724 0.48759 0.16992 0.47768 0.14167 0.47774 0.14182 0.0933 0.0451 1.2498 1.2541 -71.8479 -110.6858 -89.1322 -3.1480 -0.2932 -0.1619 18.7074 -20.1305 1.4230 -3.1480 -0.2932 -0.1619 2.6904 0.3023 -1.5198 -0.1422 4.5069 -30.1623 -0.5444 -0.2831 5.8312 -17.4870 -6836.2007 -566.4189 -143.8823 -285.1376 1.9813 -7.7908 0.0656 0.4230 0.0182 -2168.1162 -1624.6446 -104.7962 -6.4842 -1.6987 8.9434 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 0 220.09539999999987 AuxInfo=1/0/N:9,10,11,12,13,14,15,16,7,8,1,2,3,5,4,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,15)(14,16)/CRV:5.3,6.3,7.3,8.3,11.1,12.1,14.1,16.1/rA:28O1O1OOO1O1NNCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;;;s9;s10;s1s7s9;s2s8s10;s3s5s11;s4s6s12;s9;s9;s10;s10;s11;s11;s12;s12;s7;s8;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.803003 0.000000 5.176125 8.560822 0.000000 8.559883 5.175956 13.306884 0.000000 4.897275 7.653001 2.321698 12.415199 0.000000 7.653343 4.898109 12.417864 2.321719 11.918389 0.000000 2.298562 2.689721 6.073278 7.254911 5.314318 6.615723 0.000000 2.689726 2.298558 7.255247 6.073163 6.615324 5.314406 1.402545 0.000000 2.476992 4.958860 3.753847 9.676046 2.891433 9.047724 2.459097 3.758752 0.000000 4.959016 2.476919 9.677123 3.754088 9.047122 2.891336 3.758773 2.459126 6.195475 0.000000 2.907706 6.277851 2.403210 10.912661 2.476382 10.061682 3.703975 4.857220 1.540421 7.290495 0.000000 6.276773 2.908041 10.912760 2.403158 10.059684 2.476439 4.856922 3.703693 7.289631 1.540418 8.523608 0.000000 1.275846 4.066920 4.921047 8.422986 4.323229 7.679131 1.378281 2.391068 1.523313 4.848217 2.520730 6.049822 0.000000 4.066943 1.275831 8.423815 4.920945 7.678627 4.323644 2.391061 1.378276 4.848124 1.523306 6.050631 2.520692 3.642327 0.000000 4.280417 7.443168 1.400689 12.196219 1.251333 11.474351 4.962714 6.208221 2.531971 8.658540 1.514082 9.808791 3.846063 7.350449 0.000000 7.442737 4.280812 12.197340 1.400692 11.472977 1.251313 6.208225 4.962673 8.658232 2.532058 9.809590 1.514126 7.350197 3.846221 11.152289 0.000000 3.342631 4.657799 4.083053 9.653691 3.155873 9.078050 2.569089 3.964323 1.105344 6.269286 2.196081 7.268847 2.181279 4.817548 2.923400 8.658956 0.000000 2.954384 5.358714 4.004994 9.918842 2.535201 9.513319 2.995655 4.233788 1.107374 6.623962 2.163737 7.585673 2.150572 5.283902 2.632756 9.008538 1.773180 0.000000 4.657261 3.342813 9.653752 4.083766 9.076924 3.154503 3.964247 2.568989 6.268996 1.105340 7.268698 2.196118 4.817215 2.181316 8.658453 2.923166 6.531761 6.640924 0.000000 5.360731 2.953619 9.921945 4.005182 9.514352 2.536002 4.234182 2.996096 6.625040 1.107363 7.588324 2.163726 5.285258 2.150505 9.010641 2.633140 6.641571 7.199768 1.773152 0.000000 2.481115 6.634294 2.770358 10.931026 3.078626 10.009510 3.959489 4.892759 2.168016 7.288899 1.108121 8.586261 2.612595 6.200202 2.140427 9.810130 3.086917 2.605770 7.101493 7.601505 0.000000 3.302440 6.352560 2.527528 11.039940 3.255969 10.008716 3.934902 5.021778 2.208874 7.351134 1.103816 8.650696 2.929487 6.146207 2.146845 9.864896 2.503658 3.091571 7.401202 7.490025 1.766183 0.000000 6.633938 2.481778 10.932131 2.769254 10.008333 3.079340 4.892955 3.959648 7.288639 2.168092 8.587284 1.108116 6.200035 2.612904 9.810272 2.140401 7.102324 7.598965 3.087064 2.605529 8.790295 8.674913 0.000000 6.349730 3.302933 11.037868 2.527977 10.004749 3.255455 5.020857 3.934102 7.348960 2.208877 8.648769 1.103829 6.144036 2.929221 9.862078 2.146758 7.400613 7.486054 2.503891 3.091619 8.671610 8.911829 1.766254 0.000000 3.266145 2.257818 6.346627 7.244814 5.410163 6.781593 1.025805 2.040189 2.731101 3.995462 4.101699 4.871897 2.166126 2.484382 5.194530 6.279893 2.425927 3.200997 4.436114 4.460753 4.581059 4.286250 4.677798 5.057124 0.000000 2.257800 3.266163 7.245205 6.346282 6.780883 5.410163 2.040172 1.025803 3.995447 2.731258 4.872024 4.100984 2.484371 2.166166 6.279737 5.194264 4.436080 4.460679 2.425480 3.202559 4.677464 5.057702 4.580921 4.284393 2.908966 0.000000 6.046145 9.335571 0.995898 14.131673 2.397989 13.321849 6.884223 8.109323 4.484409 10.547857 3.271415 11.738304 5.752132 9.258486 1.968834 13.057061 4.748764 4.560600 10.533076 10.831259 3.638763 3.483280 11.729117 11.820063 7.094347 8.128506 0.000000 9.334984 6.046149 14.132342 0.995895 13.319643 2.398085 8.109178 6.884222 10.547144 4.484665 11.738720 3.271414 9.257985 5.752168 13.056480 1.968870 10.533284 10.828511 4.749229 4.560980 11.728561 11.822708 3.638004 3.483516 8.128342 7.094190 14.977907 0.000000 2.3448497 0.1167444 0.1141256 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= 169 169 169 169 169 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= 7260 NPrTT= 37500 LenC2= 5709 LenP2D= 18622. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.93D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 168 168 168 168 168 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -871.386311444554 -871.051642344416 0.334669100138 -871.742353429441 -0.690711085025 -871.849918502116 -0.107565072675 -871.871018604951 -0.021100102835 -871.876966737257 -0.005948132306 -871.877549544416 -0.000582807159 -871.877610355317 -0.000060810901 -871.877613736856 -0.000003381539 -871.877591586276 0.000022150581 -871.877591508810 0.000000077466 -871.877591736322 -0.000000227512 -871.877591765590 -0.000000029268 -871.877591783731 -0.000000018141 -871.877591784170 -0.000000000440 -871.877591784194 -0.000000000023 -871.877591784185 0.000000000009 -871.877591784 17 8.690589820788e+02 -4.100879589134e+03 1.331938933898e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.67253445e-02 1.77558170e-02 4.91717994e-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 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.016832130 -0.052672809 -0.008041951 0.011530322 0.054296115 -0.009921688 0.012380315 -0.025982362 -0.007262350 -0.011935544 0.026304900 -0.006854873 0.006445282 0.045249222 0.010652848 -0.008229138 -0.045223349 0.009088795 0.011016087 -0.002550885 -0.000819424 -0.024261158 -0.013953356 0.006575064 0.002485865 0.006869836 0.001903334 0.007288727 -0.008444966 0.004751786 0.000026364 0.002229009 0.001443166 -0.001442899 -0.003207255 0.001448120 0.019872635 0.044271663 0.004355184 -0.008374323 -0.024826134 -0.000984936 -0.026267367 -0.019554113 -0.003173316 0.025387568 0.018431495 -0.001393622 0.001719668 0.006810036 -0.002021762 0.003403744 0.005480603 0.004334958 -0.004335757 -0.005942474 0.004404871 -0.002468453 -0.007141839 -0.002079045 0.000000971 -0.007423018 -0.001121812 0.000093790 -0.006865474 -0.002627198 0.000904396 0.006926687 -0.002240470 0.000381830 0.007302580 -0.001422577 -0.001574649 0.006616937 -0.000407839 0.003005927 -0.007213479 0.000317275 0.009505078 0.006965879 0.000694928 -0.009727151 -0.006753450 0.000402534 0.054296115 0.015286431 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -871.898957527087 -871.898972148240 -0.000014621153 -871.898971813270 0.000000334970 -871.898972230682 -0.000000417411 -871.898972249319 -0.000000018638 -871.898972256160 -0.000000006841 -871.898972256249 -0.000000000089 -871.898972256270 -0.000000000021 -871.898972256280 -0.000000000009 -871.898972256 9 8.681145611604e+02 -4.080203350347e+03 1.322082221066e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.820712 -18.820708 -18.778395 -18.778386 -18.758405 -18.758391 -14.087739 -14.087701 -10.049925 -10.049922 -10.026806 -10.026798 -9.933215 -9.933210 -9.931455 -9.931441 -1.027380 -1.027377 -1.005933 -0.965843 -0.947325 -0.947312 -0.919555 -0.802540 -0.749591 -0.739750 -0.669203 -0.643986 -0.610420 -0.585521 -0.550610 -0.535316 -0.504903 -0.482466 -0.474028 -0.459235 -0.455239 -0.431852 -0.426113 -0.421036 -0.414185 -0.410105 -0.391909 -0.390039 -0.374954 -0.373242 -0.365771 -0.356209 -0.342586 -0.341642 -0.338411 -0.330052 -0.318927 -0.289009 -0.286784 -0.286744 -0.246034 -0.245585 -0.240001 -0.228148 -0.213453 -0.066092 -0.061600 -0.054927 -0.024956 0.026033 0.030623 0.037646 0.058355 0.082939 0.088051 0.092966 0.108648 0.110002 0.125755 0.130868 0.145701 0.149193 0.149437 0.155893 0.160497 0.161118 0.167531 0.178728 0.193813 0.204143 0.211758 0.216078 0.236634 0.241037 0.251409 0.259064 0.271585 0.276647 0.289475 0.291901 0.312858 0.327857 0.333657 0.343504 0.352525 0.359410 0.368994 0.369745 0.380079 0.389801 0.392554 0.409311 0.417592 0.419733 0.459014 0.470393 0.476174 0.487041 0.488373 0.511955 0.555406 0.556273 0.560928 0.572868 0.603058 0.606078 0.610890 0.636911 0.649188 0.651114 0.670005 0.705349 0.708577 0.742343 0.754425 0.769859 0.771979 0.783045 0.783610 0.789114 0.810398 0.826050 0.835819 0.855403 0.860300 0.872423 0.881600 0.893973 0.925719 0.929881 0.945386 0.946572 0.999095 1.000112 1.008940 1.083365 1.109930 1.115525 1.168014 1.174349 1.221103 1.257683 1.292832 1.341861 1.366558 1.468638 1.550033 1.550927 1.652228 1.662829 1.684047 1.685415 22.338514 22.338770 22.426701 22.431583 22.573938 22.575211 22.633749 22.642180 31.403345 31.472131 41.439804 41.440982 41.513322 41.514401 41.529112 41.535609 29.116104 29.116105 29.117273 29.117274 29.117967 29.117968 22.045783 22.044123 15.958147 15.958151 15.957551 15.957694 15.955976 15.956200 15.955801 15.955801 2.511335 2.511382 2.119544 2.531289 2.854470 2.854598 2.588245 2.076294 1.493267 1.538210 1.649084 1.701355 1.601855 1.888377 1.851858 1.792554 1.678861 1.362799 1.433864 1.163616 1.133305 1.940843 2.257634 1.646090 1.942493 1.709080 1.602538 1.557757 2.019356 1.577444 2.140423 1.645740 2.127635 2.111239 1.675981 1.360047 1.432506 2.043518 2.405584 2.400176 2.389456 2.426990 2.320023 2.435917 2.104729 2.164283 2.275319 2.253982 2.288474 1.738531 1.568888 1.651463 1.525233 2.303224 1.369176 1.226089 1.498843 1.215002 1.602482 1.806887 2.494156 2.393494 1.421598 1.393700 1.365104 1.268867 1.333957 1.644315 1.501097 1.549511 1.549849 2.159269 1.484134 1.310083 1.403357 1.302506 1.319303 1.372367 1.732811 1.650889 1.905552 1.568148 1.801452 2.078778 2.065627 1.886002 2.074225 1.177214 2.273887 2.079506 2.493507 1.921210 2.800908 2.447306 2.986959 2.029166 3.482785 3.089908 3.363647 2.328949 2.534602 2.293991 2.217613 2.147021 2.495694 2.465866 2.322287 2.523464 2.315804 2.577520 2.669669 2.335677 2.300101 2.726087 2.860720 2.756329 2.747350 2.759295 2.688040 2.730438 2.711754 2.794999 2.711012 2.788419 2.811384 3.006548 2.783894 2.819262 2.879106 2.788987 2.770000 2.824585 2.885330 2.781587 2.725386 2.689943 2.657774 2.611270 2.700039 2.748948 2.750376 2.703134 3.869715 3.183208 2.785339 3.530290 4.812358 4.811141 5.161832 5.180571 5.147186 5.117989 57.406913 57.407341 57.404288 57.404094 57.400543 57.401719 57.376343 57.377378 80.096091 80.050453 105.855093 105.855003 105.843038 105.842852 105.846093 105.844558 8.681145611604D+02 PT4203.500S 2017-07-12T15:05:27.000+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 O O O O O N N C C C C C C C C H H H H H H H H H H H H -0.239392 -0.250819 -0.394177 -0.394309 -0.222290 -0.222424 -0.316374 -0.321911 -0.546932 -0.537703 -0.466192 -0.463945 0.241929 0.237870 0.164020 0.163065 0.260948 0.254421 0.252930 0.263819 0.269141 0.271280 0.275427 0.270712 0.347325 0.342485 0.380648 0.380447 0.00000 -18.75839 -14.08774 -14.08770 -10.04993 -10.04992 -10.02681 -10.02680 -9.93322 -9.93321 -9.93145 -9.93144 -1.02738 -1.02738 -1.00593 -0.96584 -0.94732 -0.94731 -0.91956 -0.80254 -0.74959 -0.73975 -0.66920 -0.64399 -0.61042 -0.58552 -0.55061 -0.53532 -0.50490 -0.48247 -0.47403 -0.45924 -0.45524 -0.43185 -0.42611 -0.42104 -0.41418 -0.41011 -0.39191 -0.39004 -0.37495 -0.37324 -0.36577 -0.35621 -0.34259 -0.34164 -0.33841 -0.33005 -0.31893 -0.28901 -0.28678 -0.28674 -0.24603 -0.24559 -0.24000 -0.22815 -0.21345 -0.06609 -0.06160 -0.05493 -0.02496 0.02603 0.03062 0.03765 0.05836 0.08294 0.08805 0.09297 0.10865 0.11000 0.12576 0.13087 0.14570 0.14919 0.14944 0.15589 0.16050 0.16112 0.16753 0.17873 0.19381 0.20414 0.21176 0.21608 0.23663 0.24104 0.25141 0.25906 0.27158 0.27665 0.28948 0.29190 0.31286 0.32786 0.33366 0.34350 0.35253 0.35941 0.36899 0.36975 0.38008 0.38980 0.39255 0.40931 0.41759 0.41973 0.45901 0.47039 0.47617 0.48704 0.48837 0.51195 0.55541 0.55627 0.56093 0.57287 0.60306 0.60608 0.61089 0.63691 0.64919 0.65111 0.67001 0.70535 0.70858 0.74234 0.75442 0.76986 0.77198 0.78304 0.78361 0.78911 0.81040 0.82605 0.83582 0.85540 0.86030 0.87242 0.88160 0.89397 0.92572 0.92988 0.94539 0.94657 0.99909 1.00011 1.00894 1.08337 1.10993 1.11552 1.16801 1.17435 1.22110 1.25768 1.29283 1.34186 1.36656 1.46864 1.55003 1.55093 1.65223 1.66283 1.68405 1.68541 22.33851 22.33877 22.42670 22.43158 22.57394 22.57521 22.63375 22.64218 31.40335 31.47213 41.43980 41.44098 41.51332 41.51440 41.52911 41.53561 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 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H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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|27 H 1S|2S|28 H 1S|2S 1.13252 0.85920 0.97137 0.86459 1.29861 1.03114 1.04676 0.48022 0.26607 0.35252 1.13252 0.85920 0.97137 0.86456 1.29865 1.03114 1.04674 0.48022 0.26598 0.35260 1.13238 0.85936 0.95565 0.88908 0.99516 1.20200 1.24523 0.20647 0.43469 0.49212 1.13238 0.85936 0.95564 0.88909 0.99526 1.20194 1.24522 0.20654 0.43463 0.49210 1.13255 0.85916 0.97781 0.85358 1.29876 1.04790 1.02694 0.44582 0.24719 0.34994 1.13255 0.85916 0.97782 0.85358 1.29866 1.04796 1.02698 0.44563 0.24722 0.35004 1.15916 0.83111 0.83208 0.71230 0.89423 1.05413 1.14928 0.08440 0.23284 0.37312 1.15916 0.83111 0.83208 0.71228 0.89420 1.05417 1.14928 0.08437 0.23281 0.37323 1.17422 0.81423 0.72226 0.66728 0.85133 0.89832 0.94424 0.08662 0.13788 0.22729 1.17422 0.81423 0.72227 0.66724 0.85140 0.89827 0.94421 0.08669 0.13773 0.22730 1.17421 0.81424 0.72682 0.63930 0.83473 0.90876 0.95483 0.05238 0.13507 0.23184 1.17421 0.81424 0.72682 0.63929 0.83469 0.90882 0.95477 0.05241 0.13514 0.23174 1.17452 0.81415 0.79069 0.22938 0.88800 0.82929 0.76943 0.03425 0.06347 0.12726 1.17452 0.81415 0.79068 0.22941 0.88800 0.82929 0.76944 0.03425 0.06336 0.12735 1.17471 0.81399 0.81244 0.23356 0.87315 0.81578 0.72470 0.09941 0.09446 0.16122 1.17471 0.81399 0.81243 0.23355 0.87329 0.81570 0.72463 0.09952 0.09439 0.16123 0.51089 0.25777 0.50167 0.22098 0.51090 0.25782 0.50168 0.22102 0.49792 0.20604 0.50624 0.23415 0.49793 0.20603 0.50623 0.23416 0.47361 0.17345 0.47360 0.17346 0.47238 0.14774 0.47238 0.14774 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 O O O O O N N C C C C C C C C H H H H H H H H H H H H -0.303013 -0.302999 -0.412156 -0.412158 -0.239638 -0.239592 -0.322644 -0.322677 -0.523654 -0.523551 -0.472172 -0.472144 0.279566 0.279543 0.196577 0.196542 0.231338 0.277344 0.231284 0.277293 0.296037 0.259609 0.296035 0.259601 0.352943 0.352937 0.379875 0.379876 0.00000 4.26301012e-04 1.28417049e-04 -2.99096703e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0011 0.0003 -0.0001 0.0011 -76.3525 -105.9154 -96.6683 -3.5773 -12.3309 -0.8184 16.6262 -12.9366 -3.6896 -3.5773 -12.3309 -0.8184 -0.3637 -0.7150 -5.5683 -0.2279 -0.0357 -1.4075 -0.6983 -0.2662 -2.0530 -0.1345 -7251.3510 -472.0460 -236.3745 -334.6358 -358.7642 25.7517 17.4403 -128.1572 22.5767 -2101.3232 -1772.0112 -120.1965 -166.1576 -74.4472 16.7293 0 -871.8989723 2.652E-9 2.357E-5 12.3612024,-9.61807,-2.7431324,-2.6596155,-9.1676862,-0.6084298 C01 [X(C8H12N2O6)] 0.0004263 0.0001284 -0.0000299 @ 0.000000091 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0.000001013 -0.000000186 -0.000001207 220.09539999999987 AuxInfo=1/0/N:9,10,11,12,13,14,15,16,7,8,1,2,3,5,4,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,15)(14,16)/CRV:5.3,6.3,7.3,8.3,11.1,12.1,14.1,16.1/rA:28O1O1OOO1O1NNCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;;;s9;s10;s1s7s9;s2s8s10;s3s5s11;s4s6s12;s9;s9;s10;s10;s11;s11;s12;s12;s7;s8;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000138464 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C8H12N2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.09539999999987 0 1 AuxInfo=1/0/N:9,10,11,12,13,14,15,16,7,8,1,2,3,5,4,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,15)(14,16)/CRV:5.3,6.3,7.3,8.3,11.1,12.1,14.1,16.1/rA:28O1O1OOO1O1NNCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;;;s9;s10;s1s7s9;s2s8s10;s3s5s11;s4s6s12;s9;s9;s10;s10;s11;s11;s12;s12;s7;s8;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2773.inp" -scrdir="/scratch/" chk=000138464-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 000138464 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 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| 0.000187 0.000052 0.024125 0.005958 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.104515e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1018.1075891070 184 432 184 61 61 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 0 220.09539999999987 AuxInfo=1/0/N:9,10,11,12,13,14,15,16,7,8,1,2,3,5,4,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,15)(14,16)/CRV:5.3,6.3,7.3,8.3,11.1,12.1,14.1,16.1/rA:28O1O1OOO1O1NNCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;;;s9;s10;s1s7s9;s2s8s10;s3s5s11;s4s6s12;s9;s9;s10;s10;s11;s11;s12;s12;s7;s8;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.803003 0.000000 5.176125 8.560822 0.000000 8.559883 5.175956 13.306885 0.000000 4.897275 7.653001 2.321698 12.415199 0.000000 7.653343 4.898110 12.417864 2.321719 11.918389 0.000000 2.298561 2.689721 6.073278 7.254912 5.314317 6.615724 0.000000 2.689726 2.298558 7.255247 6.073163 6.615323 5.314406 1.402546 0.000000 2.476992 4.958860 3.753847 9.676047 2.891432 9.047725 2.459097 3.758752 0.000000 4.959016 2.476919 9.677123 3.754088 9.047121 2.891336 3.758773 2.459126 6.195475 0.000000 2.907706 6.277852 2.403210 10.912661 2.476381 10.061682 3.703976 4.857220 1.540422 7.290495 0.000000 6.276772 2.908041 10.912759 2.403158 10.059683 2.476439 4.856922 3.703693 7.289631 1.540417 8.523608 0.000000 1.275846 4.066920 4.921046 8.422987 4.323228 7.679132 1.378281 2.391068 1.523313 4.848217 2.520730 6.049822 0.000000 4.066943 1.275831 8.423815 4.920945 7.678627 4.323644 2.391062 1.378276 4.848124 1.523305 6.050632 2.520691 3.642327 0.000000 4.280418 7.443168 1.400689 12.196220 1.251333 11.474351 4.962714 6.208221 2.531971 8.658540 1.514082 9.808790 3.846063 7.350449 0.000000 7.442737 4.280812 12.197340 1.400692 11.472977 1.251313 6.208226 4.962673 8.658232 2.532058 9.809590 1.514127 7.350197 3.846221 11.152289 0.000000 3.342631 4.657799 4.083053 9.653691 3.155872 9.078051 2.569089 3.964323 1.105344 6.269286 2.196081 7.268847 2.181279 4.817548 2.923400 8.658957 0.000000 2.954384 5.358714 4.004994 9.918842 2.535201 9.513320 2.995655 4.233788 1.107374 6.623962 2.163738 7.585673 2.150572 5.283903 2.632756 9.008537 1.773179 0.000000 4.657260 3.342813 9.653751 4.083767 9.076923 3.154504 3.964247 2.568989 6.268995 1.105340 7.268698 2.196118 4.817215 2.181316 8.658452 2.923166 6.531761 6.640923 0.000000 5.360731 2.953619 9.921945 4.005182 9.514352 2.536002 4.234182 2.996096 6.625041 1.107364 7.588325 2.163726 5.285259 2.150505 9.010642 2.633140 6.641572 7.199768 1.773153 0.000000 2.481115 6.634294 2.770358 10.931026 3.078626 10.009510 3.959488 4.892759 2.168016 7.288899 1.108122 8.586261 2.612594 6.200202 2.140427 9.810130 3.086917 2.605770 7.101493 7.601505 0.000000 3.302441 6.352560 2.527528 11.039941 3.255968 10.008717 3.934901 5.021778 2.208873 7.351134 1.103815 8.650696 2.929487 6.146207 2.146844 9.864896 2.503658 3.091571 7.401202 7.490026 1.766183 0.000000 6.633938 2.481778 10.932131 2.769255 10.008333 3.079341 4.892955 3.959648 7.288639 2.168091 8.587285 1.108116 6.200035 2.612904 9.810272 2.140401 7.102324 7.598965 3.087064 2.605529 8.790295 8.674913 0.000000 6.349730 3.302933 11.037869 2.527977 10.004749 3.255456 5.020858 3.934103 7.348960 2.208877 8.648770 1.103830 6.144037 2.929221 9.862079 2.146758 7.400613 7.486055 2.503892 3.091620 8.671611 8.911830 1.766254 0.000000 3.266146 2.257817 6.346628 7.244814 5.410163 6.781594 1.025805 2.040189 2.731102 3.995462 4.101700 4.871897 2.166127 2.484383 5.194530 6.279893 2.425928 3.200997 4.436114 4.460754 4.581059 4.286250 4.677798 5.057124 0.000000 2.257800 3.266163 7.245205 6.346282 6.780883 5.410164 2.040172 1.025803 3.995447 2.731258 4.872024 4.100984 2.484371 2.166166 6.279736 5.194264 4.436080 4.460679 2.425479 3.202560 4.677464 5.057702 4.580921 4.284394 2.908967 0.000000 6.046145 9.335570 0.995897 14.131673 2.397989 13.321849 6.884223 8.109323 4.484409 10.547857 3.271414 11.738303 5.752132 9.258486 1.968834 13.057060 4.748763 4.560600 10.533075 10.831259 3.638763 3.483279 11.729117 11.820063 7.094347 8.128506 0.000000 9.334983 6.046149 14.132342 0.995895 13.319642 2.398085 8.109178 6.884222 10.547144 4.484664 11.738720 3.271414 9.257985 5.752168 13.056480 1.968869 10.533284 10.828511 4.749229 4.560979 11.728560 11.822708 3.638004 3.483516 8.128342 7.094191 14.977907 0.000000 C8H12N2O6 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 0 220.09539999999987 AuxInfo=1/0/N:9,10,11,12,13,14,15,16,7,8,1,2,3,5,4,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,15)(14,16)/CRV:5.3,6.3,7.3,8.3,11.1,12.1,14.1,16.1/rA:28O1O1OOO1O1NNCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;;;s9;s10;s1s7s9;s2s8s10;s3s5s11;s4s6s12;s9;s9;s10;s10;s11;s11;s12;s12;s7;s8;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.3448499 0.1167444 0.1141256 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 37500 LenC2= 5709 LenP2D= 18622. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.93D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 168 168 168 168 168 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -871.413137196564 -870.976131516543 0.437005680021 -871.728247871268 -0.752116354724 -871.865175573669 -0.136927702401 -871.886904105464 -0.021728531795 -871.897496999021 -0.010592893557 -871.898896707995 -0.001399708974 -871.899000946313 -0.000104238318 -871.899008002027 -0.000007055714 -871.898981998457 0.000026003570 -871.898981602156 0.000000396302 -871.898982199437 -0.000000597282 -871.898982220507 -0.000000021070 -871.898982240104 -0.000000019597 -871.898982241640 -0.000000001536 -871.898982241646 -0.000000000007 -871.898982241660 -0.000000000013 -871.898982242 17 8.681144817565e+02 -4.080203159949e+03 1.322082106844e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 939524096 MDV= 794552701 LenX= 794552701 LenY= 794518404 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022906. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.62D-15 1.15D-09 XBig12= 2.14D+02 7.30D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.62D-15 1.15D-09 XBig12= 9.70D+01 1.47D+00. 84 vectors produced by pass 2 Test12= 8.62D-15 1.15D-09 XBig12= 3.40D-01 6.33D-02. 84 vectors produced by pass 3 Test12= 8.62D-15 1.15D-09 XBig12= 3.45D-04 2.90D-03. 60 vectors produced by pass 4 Test12= 8.62D-15 1.15D-09 XBig12= 7.98D-08 3.07D-05. 8 vectors produced by pass 5 Test12= 8.62D-15 1.15D-09 XBig12= 2.68D-12 1.69D-07. 2 vectors produced by pass 6 Test12= 8.62D-15 1.15D-09 XBig12= 3.87D-16 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 406 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.355 -5.801 108.392 -3.216 -1.904 80.962 245.024 -25.322 246.235 -13.484 -3.090 152.223 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1084S 2017-07-12T15:10:20.000+02:00 -18.82071 -18.82071 -18.77839 -18.77839 -18.75841 -18.75840 -14.08773 -14.08770 -10.04993 -10.04992 -10.02681 -10.02680 -9.93322 -9.93321 -9.93146 -9.93145 -1.02738 -1.02738 -1.00593 -0.96585 -0.94732 -0.94731 -0.91956 -0.80254 -0.74959 -0.73975 -0.66920 -0.64399 -0.61042 -0.58552 -0.55061 -0.53532 -0.50490 -0.48247 -0.47403 -0.45924 -0.45524 -0.43185 -0.42611 -0.42104 -0.41418 -0.41011 -0.39191 -0.39004 -0.37496 -0.37324 -0.36577 -0.35621 -0.34259 -0.34164 -0.33841 -0.33005 -0.31893 -0.28901 -0.28678 -0.28674 -0.24603 -0.24558 -0.24000 -0.22815 -0.21345 -0.06609 -0.06160 -0.05493 -0.02495 0.02604 0.03062 0.03765 0.05835 0.08294 0.08805 0.09297 0.10865 0.11000 0.12575 0.13086 0.14570 0.14919 0.14944 0.15590 0.16049 0.16111 0.16752 0.17872 0.19381 0.20413 0.21176 0.21609 0.23663 0.24102 0.25143 0.25907 0.27160 0.27664 0.28952 0.29189 0.31285 0.32786 0.33364 0.34351 0.35252 0.35940 0.36900 0.36974 0.38007 0.38978 0.39255 0.40933 0.41759 0.41974 0.45900 0.47039 0.47617 0.48703 0.48837 0.51199 0.55542 0.55627 0.56093 0.57285 0.60305 0.60607 0.61090 0.63692 0.64919 0.65113 0.67001 0.70535 0.70858 0.74239 0.75443 0.76986 0.77197 0.78303 0.78361 0.78912 0.81040 0.82606 0.83581 0.85540 0.86029 0.87243 0.88160 0.89398 0.92571 0.92988 0.94539 0.94658 0.99909 1.00011 1.00893 1.08336 1.10993 1.11552 1.16800 1.17434 1.22111 1.25770 1.29281 1.34187 1.36657 1.46864 1.55003 1.55092 1.65222 1.66282 1.68404 1.68541 22.33851 22.33877 22.42670 22.43158 22.57393 22.57520 22.63374 22.64217 31.40335 31.47213 41.43980 41.44098 41.51332 41.51440 41.52911 41.53560 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 O O O O O N N C C C C C C C C H H H H H H H H H H H H -0.302995 -0.302981 -0.412143 -0.412146 -0.239625 -0.239579 -0.322687 -0.322720 -0.523661 -0.523559 -0.472206 -0.472176 0.279598 0.279577 0.196544 0.196509 0.231343 0.277336 0.231289 0.277285 0.296053 0.259624 0.296050 0.259615 0.352953 0.352947 0.379877 0.379878 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 O O O O O O N N C C C C C C C C -0.302995 -0.302981 -0.032266 -0.032268 -0.239625 -0.239579 0.030266 0.030227 -0.014983 -0.014985 0.083471 0.083490 0.279598 0.279577 0.196544 0.196509 0.00000 -4.23115263e-04 -1.36729080e-04 -2.26130746e-05 1.94354796e+02 -5.80094070e+00 1.08391908e+02 -3.21611434e+00 -1.90411326e+00 8.09616831e+01 -4.8049 -1.7003 -0.0009 -0.0004 0.0007 2.5435 15.0688 28.4124 32.2576 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 15.0686 28.4124 32.2544 32.9691 41.9295 75.1813 82.6609 100.5225 115.2888 119.5120 169.1336 170.9818 254.6991 268.3794 286.1055 317.6286 389.1311 453.3529 479.1365 514.2214 518.4885 548.5370 569.9372 578.9076 599.3179 615.8163 644.5453 648.3164 653.3605 673.2021 720.3357 791.1378 793.7716 866.5937 889.6364 922.9192 994.8681 1014.5898 1016.3684 1034.1795 1046.3225 1085.2562 1091.2414 1120.5959 1151.5439 1171.5701 1195.3094 1241.7946 1242.9284 1244.3667 1265.0373 1273.3215 1318.2186 1335.0335 1373.9173 1380.7616 1427.8624 1443.0823 1443.5073 1453.9499 1454.1219 1530.6433 1558.3628 1611.4987 1664.3461 1664.5191 2996.9584 2997.0295 3004.2748 3004.4119 3052.4394 3052.4842 3077.1043 3077.1572 3497.6506 3509.2683 3514.2298 3514.2960 7.2872 11.1517 7.5807 7.8622 4.9560 3.1830 3.6339 3.8257 3.7023 4.4046 5.3237 6.2968 7.8976 6.3973 6.3766 4.8206 5.4039 3.5708 2.9730 1.9574 1.9522 2.5182 4.4425 2.9674 1.9884 1.4286 1.3230 1.4598 1.6653 4.9323 4.2699 1.6299 1.5948 5.5527 3.9118 4.3889 3.3955 2.4643 2.0971 3.7152 3.0445 2.3902 2.3379 2.2372 1.2427 1.4640 1.3528 1.5507 1.3646 1.4532 1.2699 1.4888 1.4759 1.7494 1.9404 1.9793 3.4678 1.0799 1.0742 1.1010 1.1128 2.3542 8.3055 6.7700 8.1926 8.1631 1.0619 1.0619 1.0623 1.0624 1.0985 1.0985 1.0982 1.0982 1.0802 1.0797 1.0640 1.0640 0.0010 0.0053 0.0046 0.0050 0.0051 0.0106 0.0146 0.0228 0.0290 0.0371 0.0897 0.1085 0.3019 0.2715 0.3075 0.2865 0.4821 0.4324 0.4021 0.3049 0.3092 0.4464 0.8502 0.5859 0.4208 0.3192 0.3238 0.3615 0.4189 1.3170 1.3054 0.6010 0.5920 2.4569 1.8241 2.2026 1.9801 1.4946 1.2764 2.3411 1.9638 1.6586 1.6403 1.6552 0.9709 1.1840 1.1388 1.4089 1.2420 1.3258 1.1973 1.4222 1.5111 1.8371 2.1580 2.2233 4.1656 1.3250 1.3187 1.3713 1.3863 3.2496 11.8838 10.3585 13.3709 13.3255 5.6197 5.6199 5.6493 5.6500 6.0305 6.0306 6.1268 6.1268 7.7856 7.8337 7.7418 7.7421 0.2736 2.5901 0.0000 0.1005 0.0001 0.0002 3.6647 5.0687 10.0899 0.0009 49.8387 0.0000 3.0091 0.0001 0.0001 0.0000 89.5845 0.0001 28.3790 0.0065 51.8905 0.0001 84.0003 0.0006 147.2116 103.4435 0.0357 242.3373 0.0115 3.8011 0.0002 0.0009 26.5468 7.4106 0.0001 10.7685 0.0001 0.0015 125.8449 0.0043 390.6411 0.0006 145.2165 0.0000 15.5536 0.0000 22.5167 0.0001 28.5706 0.0001 104.7027 0.0001 12.9518 0.0001 319.8039 0.0000 531.4245 12.3451 0.0053 1.0346 130.2239 0.0000 493.0682 0.0002 396.2769 21.5453 2.3813 5.1382 55.9108 2.0993 3.1313 14.3333 4.2053 14.5227 0.0004 198.5394 31.1940 21.4509 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.01 0.02 -0.15 0.01 0.02 -0.15 -0.08 -0.02 0.27 -0.08 -0.02 0.27 0.08 -0.05 0.13 0.08 -0.05 0.13 0.01 0.04 -0.19 0.01 0.04 -0.19 0.01 0.01 -0.13 0.01 0.01 -0.13 -0.04 0.00 0.02 -0.04 0.00 0.02 0.01 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