Gaussian 09 GINC-KIMIK2072 CBGUSER 000250629 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 180.16049999999996 0 1 AuxInfo=1/0/N:15,10,13,14,11,12,8,9,6,7,5,3,4,1,2/E:(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:27C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s3;s4;s5;s6;s7;s8s11;s9s12;s10;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27367.inp" -scrdir="/scratch/" chk=000250629.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000250629 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 2 3 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 15 2 3 6 4 7 5 8 5 9 10 11 16 12 17 13 18 14 19 15 20 13 21 14 22 23 24 25 26 27 1.4708 1.4336 1.3849 1.4377 1.3839 1.488 1.3855 1.4842 1.385 1.3419 1.4082 1.0869 1.4086 1.087 1.4086 1.0867 1.4098 1.0863 1.4862 1.0943 1.3935 1.0886 1.392 1.0885 1.0889 1.0889 1.0976 1.1014 1.1014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 3 1 1 4 1 1 5 2 2 5 3 3 4 1 1 11 2 2 12 3 3 13 4 4 14 5 5 15 6 6 13 7 7 14 8 8 11 9 9 12 10 10 10 25 25 26 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 3 6 6 4 7 7 5 8 8 5 9 9 4 10 10 11 16 16 12 17 17 13 18 18 14 19 19 15 20 20 13 21 21 14 22 22 11 23 23 12 24 24 25 26 27 26 27 27 107.9633 131.1911 120.8456 108.2426 130.6563 121.1011 109.3658 120.2646 130.3696 109.1134 119.7423 131.1444 105.315 124.558 130.1269 118.4093 121.1438 120.4469 118.4666 121.1296 120.4037 118.5851 121.3209 120.094 118.8729 121.5646 119.5625 125.6969 119.6344 114.6687 120.8621 119.2355 119.9024 120.6996 119.266 120.0343 121.0332 119.1305 119.8363 121.1175 119.0232 119.8593 112.2595 111.4238 111.4213 107.1297 107.1298 107.1945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 3 3 6 6 2 2 6 6 2 2 3 3 1 1 7 7 1 1 4 4 1 1 8 8 1 1 5 5 2 2 9 9 2 2 5 5 3 3 4 4 1 1 16 16 2 2 17 17 3 3 18 18 4 4 19 19 5 5 5 20 20 20 6 6 21 21 7 7 22 22 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 2 2 2 2 3 3 3 3 6 6 6 6 4 4 4 4 7 7 7 7 5 5 5 5 8 8 8 8 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 13 13 13 13 14 14 14 14 4 7 4 7 5 8 5 8 11 16 11 16 5 9 5 9 12 17 12 17 4 10 4 10 13 18 13 18 3 10 3 10 14 19 14 19 15 20 15 20 13 21 13 21 14 22 14 22 11 23 11 23 12 24 12 24 25 26 27 25 26 27 8 23 8 23 9 24 9 24 0.0005 179.9991 -179.9987 -0.0001 0.002 -179.9981 -179.9988 0.0012 179.9978 -0.0023 -0.0013 179.9986 -0.0028 179.9968 179.9985 -0.0019 -179.9979 0.002 0.0006 -179.9995 -0.0036 179.9921 179.9965 -0.0079 -0.0003 179.9996 179.9997 -0.0004 0.0038 -179.9914 -179.9957 0.009 0.0019 -179.9975 -179.9986 0.002 -179.9989 0.0024 -0.0044 179.9969 0.0005 -179.9993 -179.9994 0.0009 0.0007 -179.9994 -179.9991 0.0007 -0.0006 179.9991 179.9996 -0.0008 -0.0006 179.9997 179.9988 -0.0009 179.9717 59.8079 -59.8659 -0.0295 -120.1934 120.1329 0.0005 -179.9992 -179.9998 0.0005 -0.0007 179.9989 179.9994 -0.0009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 162 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 27 27 27 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= 6555 NPrTT= 33762 LenC2= 6159 LenP2D= 21252. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 9.59D-05 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00949 0.01172 0.01505 0.01626 0.01699 0.01719 0.01732 0.01762 0.01810 0.02036 0.02039 0.02081 0.02082 0.02086 0.02090 0.02133 0.02133 0.02169 0.02176 0.02185 0.02191 0.02857 0.07248 0.07265 0.12580 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16042 0.16087 0.16698 0.22000 0.22002 0.22414 0.22625 0.22945 0.24474 0.24574 0.24992 0.25043 0.28105 0.32356 0.32998 0.33523 0.33782 0.34104 0.34193 0.34456 0.34942 0.34951 0.34972 0.34992 0.35064 0.35171 0.35190 0.35292 0.35795 0.36199 0.37143 0.39047 0.41521 0.41710 0.43370 0.45281 0.45923 0.46891 0.47218 0.48115 0.49876 0.58318 RFO step: Lambda=-8.40806043D-07. 1 2 0.00049952 0.00000019 0.00000018 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2.78823 2.70513 2.66375 2.71687 2.66123 2.82013 2.66250 2.81373 2.66871 2.59043 2.67489 2.07062 2.67570 2.07077 2.67617 2.07138 2.67801 2.06489 2.85624 2.07660 2.68025 2.07072 2.67652 2.07086 2.07073 2.07065 2.08328 2.09366 2.09367 1.88692 2.28897 2.10729 1.89352 2.27831 2.11136 1.90333 2.09829 2.28157 1.89599 2.08689 2.30030 1.84502 2.17569 2.26247 2.07312 2.11308 2.09699 2.07566 2.11094 2.09659 2.07677 2.11591 2.09050 2.08197 2.11988 2.08134 2.21764 2.04075 2.02479 2.10460 2.09092 2.08766 2.10235 2.09097 2.08987 2.10630 2.08924 2.08764 2.10813 2.08638 2.08867 1.93850 1.94863 1.94862 1.87975 1.87974 1.86488 0.00000 3.14157 -3.14158 -0.00001 0.00003 -3.14158 -3.14158 0.00000 3.14158 -0.00001 0.00000 -3.14159 -0.00003 3.14154 3.14159 -0.00003 -3.14156 0.00003 0.00001 3.14159 -0.00004 3.14154 3.14157 -0.00004 0.00000 -3.14159 3.14157 -0.00002 0.00004 -3.14154 -3.14152 0.00009 0.00003 -3.14154 3.14159 0.00002 -3.14153 0.00006 0.00004 -3.14154 0.00000 -3.14159 3.14159 0.00000 0.00001 3.14159 -3.14157 0.00001 0.00000 3.14159 3.14159 0.00000 -0.00001 3.14159 3.14156 -0.00002 3.14124 1.04283 -1.04357 -0.00036 -2.09877 2.09802 0.00000 -3.14159 -3.14159 0.00000 -0.00001 3.14157 -3.14159 -0.00001 0.00012 -0.00001 0.00011 0.00000 0.00008 0.00015 0.00014 0.00007 0.00013 -0.00017 -0.00003 -0.00004 0.00002 -0.00005 -0.00003 -0.00005 -0.00007 0.00001 0.00011 -0.00001 0.00009 -0.00001 0.00012 -0.00002 -0.00001 -0.00001 -0.00007 -0.00006 -0.00006 -0.00005 0.00002 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00033 -0.00005 0.00027 -0.00002 0.00021 0.00044 0.00034 0.00020 0.00031 -0.00029 -0.00011 -0.00012 -0.00001 -0.00016 -0.00011 -0.00014 -0.00020 0.00003 0.00033 -0.00004 0.00025 -0.00003 0.00030 -0.00005 -0.00003 -0.00003 -0.00020 -0.00020 -0.00020 -0.00018 0.00009 0.00009 0.00022 -0.00008 -0.00014 0.00011 -0.00021 0.00010 -0.00009 0.00015 -0.00006 -0.00006 0.00034 -0.00028 0.00004 -0.00060 0.00055 0.00001 -0.00065 0.00064 0.00013 -0.00054 0.00041 -0.00005 -0.00044 0.00048 -0.00008 0.00017 -0.00009 -0.00007 0.00075 -0.00068 0.00007 0.00072 -0.00079 0.00001 0.00068 -0.00069 -0.00005 0.00070 -0.00066 0.00099 0.00005 0.00006 -0.00048 -0.00048 -0.00021 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00003 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00003 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00006 0.00013 0.00004 -0.00006 0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00026 -0.00016 0.00034 -0.00014 0.00028 0.00032 0.00040 0.00018 0.00039 -0.00025 -0.00031 -0.00013 -0.00021 -0.00016 -0.00029 -0.00015 -0.00039 0.00001 0.00026 -0.00003 0.00037 -0.00005 0.00041 -0.00006 -0.00004 -0.00004 -0.00023 -0.00022 -0.00022 -0.00016 0.00006 0.00010 0.00020 -0.00010 -0.00010 0.00011 -0.00021 0.00010 -0.00009 0.00011 -0.00002 -0.00007 0.00034 -0.00027 0.00003 -0.00064 0.00061 -0.00001 -0.00069 0.00070 0.00012 -0.00058 0.00046 -0.00005 -0.00049 0.00054 -0.00002 -0.00001 0.00003 -0.00006 0.00084 -0.00078 0.00008 0.00081 -0.00088 0.00002 0.00076 -0.00078 -0.00003 0.00078 -0.00076 0.00085 -0.00005 -0.00004 -0.00035 -0.00035 -0.00012 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00003 0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00004 -0.00007 0.00015 0.00004 -0.00006 0.00015 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.78849 2.70497 2.66410 2.71673 2.66151 2.82045 2.66290 2.81392 2.66910 2.59017 2.67458 2.07049 2.67549 2.07061 2.67588 2.07124 2.67762 2.06490 2.85650 2.07657 2.68062 2.07067 2.67693 2.07080 2.07068 2.07061 2.08305 2.09343 2.09345 1.88676 2.28903 2.10739 1.89372 2.27821 2.11126 1.90344 2.09808 2.28167 1.89590 2.08700 2.30028 1.84496 2.17603 2.26220 2.07314 2.11244 2.09760 2.07565 2.11025 2.09729 2.07689 2.11533 2.09096 2.08192 2.11939 2.08188 2.21762 2.04075 2.02482 2.10454 2.09175 2.08689 2.10243 2.09178 2.08898 2.10633 2.09000 2.08686 2.10811 2.08716 2.08792 1.93936 1.94858 1.94858 1.87940 1.87939 1.86476 -0.00001 3.14157 3.14159 -0.00001 0.00001 -3.14159 -3.14159 0.00000 3.14159 -0.00001 0.00000 3.14159 0.00000 3.14156 -3.14158 -0.00002 -3.14157 0.00002 0.00001 -3.14159 -0.00001 3.14156 3.14159 -0.00003 0.00000 3.14159 3.14159 -0.00001 0.00001 -3.14156 -3.14155 0.00007 0.00002 -3.14155 3.14157 0.00001 -3.14154 0.00005 0.00003 -3.14157 0.00000 -3.14159 -3.14159 0.00000 0.00001 -3.14159 -3.14158 0.00000 0.00000 3.14159 -3.14159 0.00000 -0.00001 -3.14159 3.14156 -0.00002 3.14127 1.04276 -1.04342 -0.00032 -2.09884 2.09817 0.00000 -3.14159 -3.14159 0.00000 -0.00001 3.14158 3.14159 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000172 0.000052 0.003152 0.000500 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.516435e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 2 3 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 15 2 3 6 4 7 5 8 5 9 10 11 16 12 17 13 18 14 19 15 20 13 21 14 22 23 24 25 26 27 1.4755 1.4315 1.4096 1.4377 1.4083 1.4923 1.4089 1.489 1.4122 1.3708 1.4155 1.0957 1.4159 1.0958 1.4162 1.0961 1.4171 1.0927 1.5115 1.0989 1.4183 1.0958 1.4164 1.0959 1.0958 1.0957 1.1024 1.1079 1.1079 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 3 1 1 4 1 1 5 2 2 5 3 3 4 1 1 11 2 2 12 3 3 13 4 4 14 5 5 15 6 6 13 7 7 14 8 8 11 9 9 12 10 10 10 25 25 26 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 3 6 6 4 7 7 5 8 8 5 9 9 4 10 10 11 16 16 12 17 17 13 18 18 14 19 19 15 20 20 13 21 21 14 22 22 11 23 23 12 24 24 25 26 27 26 27 27 108.1127 131.1484 120.7389 108.4906 130.5375 120.972 109.0526 120.223 130.7245 108.6321 119.5703 131.7976 105.7121 124.6581 129.6298 118.7807 121.0705 120.1487 118.9266 120.9479 120.1255 118.9901 121.2329 119.777 119.2881 121.4602 119.2517 127.0616 116.9264 116.0119 120.5849 119.8007 119.6144 120.4558 119.8037 119.7405 120.6824 119.7047 119.6129 120.7872 119.5406 119.6722 111.0681 111.6483 111.6477 107.7019 107.701 106.8499 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 3 3 6 6 2 2 6 6 2 2 3 3 1 1 7 7 1 1 4 4 1 1 8 8 1 1 5 5 2 2 9 9 2 2 5 5 3 3 4 4 1 1 16 16 2 2 17 17 3 3 18 18 4 4 19 19 5 5 5 20 20 20 6 6 21 21 7 7 22 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 2 2 2 2 3 3 3 3 6 6 6 6 4 4 4 4 7 7 7 7 5 5 5 5 8 8 8 8 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 13 13 13 13 14 14 14 4 7 4 7 5 8 5 8 11 16 11 16 5 9 5 9 12 17 12 17 4 10 4 10 13 18 13 18 3 10 3 10 14 19 14 19 15 20 15 20 13 21 13 21 14 22 14 22 11 23 11 23 12 24 12 24 25 26 27 25 26 27 8 23 8 23 9 24 9 0.0 179.9986 180.0007 -0.0008 0.0015 -179.9995 -179.9991 0.0 179.9992 -0.0007 -0.0001 180.0 -0.0015 179.9969 -180.0002 -0.0018 -179.9979 0.0016 0.0005 -180.0 -0.0023 179.9969 179.9987 -0.002 0.0002 180.0002 179.999 -0.001 0.0023 -179.9968 -179.9958 0.005 0.0018 -179.997 179.9998 0.001 -179.9966 0.0037 0.0024 -179.9973 0.0 -180.0 -180.0 -0.0001 0.0007 -180.0001 -179.9987 0.0005 -0.0002 179.9999 -180.0002 -0.0002 -0.0006 -180.0002 179.9982 -0.0014 179.9796 59.7496 -59.7919 -0.0207 -120.2507 120.2077 0.0001 -180.0 -179.9999 0.0 -0.0006 179.9989 180.0001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.16049999999996 AuxInfo=1/0/N:15,10,13,14,11,12,8,9,6,7,5,3,4,1,2/E:(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:27C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s3;s4;s5;s6;s7;s8s11;s9s12;s10;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.470796 0.000000 1.433633 2.349287 0.000000 2.356747 1.437738 2.363010 0.000000 2.384162 2.380660 1.488005 1.484243 0.000000 1.384923 2.600807 2.451393 3.717842 3.698289 0.000000 2.594368 1.383916 3.707765 2.457210 3.695522 3.284526 0.000000 2.444768 3.663688 1.385455 3.728221 2.608497 2.841993 4.971097 0.000000 3.666121 2.441515 3.730555 1.384988 2.612709 4.975918 2.839746 5.073869 0.000000 3.669280 3.692935 2.506055 2.563417 1.341941 4.912454 4.955659 3.146979 3.260410 0.000000 2.399293 3.826537 2.789954 4.699560 4.259034 1.408161 4.668710 2.439199 6.048041 5.251751 0.000000 3.824088 2.399561 4.695395 2.798015 4.261578 4.670397 1.408645 6.046740 2.439987 5.333295 6.034708 0.000000 2.781960 4.230508 2.402313 4.702381 3.841811 2.436759 5.349112 1.408594 6.086678 4.538045 1.393464 6.605812 0.000000 4.229501 2.779024 4.701304 2.406519 3.845609 5.351178 2.433953 6.085699 1.409789 4.646554 6.605413 1.392006 6.909101 0.000000 4.890232 4.545950 3.903642 3.166510 2.517324 6.215510 5.606191 4.633144 3.227529 1.486173 6.685888 5.617881 6.022555 4.608456 0.000000 2.157862 2.921019 3.444425 4.256985 4.540984 1.086897 3.128400 3.928865 5.360596 5.821897 2.171501 4.529813 3.420427 5.457498 7.038623 0.000000 2.910017 2.156872 4.242725 3.449685 4.536230 3.123088 1.086976 5.353012 3.926704 5.848323 4.524667 2.171545 5.452555 3.417831 6.616157 2.614944 0.000000 3.440731 4.508450 2.160047 4.279736 2.921399 3.928627 5.866112 1.086731 5.527622 2.972144 3.419652 6.828369 2.168002 6.685804 4.395529 5.015460 6.343120 0.000000 4.518206 3.440697 4.293860 2.161817 2.936500 5.877094 3.925818 5.538137 1.086330 3.120897 6.837187 3.415858 6.695894 2.163057 2.602416 6.354852 5.012713 5.800749 0.000000 4.111862 4.466893 2.740841 3.523466 2.109613 5.179375 5.802806 2.863673 4.341737 1.094284 5.223540 6.320769 4.259576 5.714539 2.182591 6.185171 6.608679 2.328797 4.204636 0.000000 3.384402 4.741670 3.878534 5.726396 5.346260 2.159965 5.408666 3.422513 7.050468 6.332269 1.088634 6.808983 2.153917 7.507016 7.772331 2.490658 5.075835 4.313201 7.878526 6.259336 0.000000 4.737101 3.384454 5.720630 3.886487 5.348532 5.407699 2.160638 7.048017 3.424010 6.416407 6.807047 1.088523 7.505970 2.153919 6.642152 5.077858 2.490922 7.869236 4.308843 7.408922 7.484052 0.000000 3.870787 5.317585 3.386300 5.731108 4.751605 3.420426 6.432784 2.159409 7.109989 5.261088 2.153406 7.694678 1.088866 7.978942 6.739957 4.315502 6.498600 2.483588 7.660363 4.788370 2.477911 8.591236 0.000000 5.316630 3.867875 5.730596 3.388607 4.755327 6.434830 3.418535 7.108934 2.159325 5.383213 7.694287 2.152346 7.978842 1.088874 5.074020 6.503524 4.314133 7.649645 2.474048 6.474326 8.592341 2.478953 9.042722 0.000000 5.791599 5.585261 4.660587 4.237183 3.412122 7.063907 6.687631 5.147526 4.312013 2.156204 7.380322 6.713593 6.556063 5.677847 1.097587 7.949440 7.683543 4.687109 3.609231 2.358760 8.451956 7.732475 7.142617 6.078506 0.000000 5.106461 4.577881 4.287314 3.188293 2.872638 6.452431 5.500162 5.140104 2.985719 2.148884 7.038778 5.359439 6.486234 4.271346 1.101441 7.197639 6.535351 5.004120 2.260465 2.926730 8.119768 6.333583 7.256091 4.632557 1.769185 0.000000 5.106915 4.578594 4.287507 3.189021 2.872942 6.452839 5.501024 5.140031 2.986666 2.148855 7.038976 5.360425 6.486220 4.272361 1.101442 7.198167 6.536187 5.003815 2.261382 2.926388 8.119965 6.334604 7.255946 4.633581 1.769187 1.773024 0.000000 0.9201330 0.5662941 0.3513213 -9.90337 -9.90207 -9.90135 -9.90061 -9.90044 -9.89962 -9.89946 -9.89909 -9.89884 -9.89492 -0.81323 -0.77152 -0.74172 -0.71168 -0.68462 -0.67624 -0.64798 -0.62446 -0.58071 -0.55324 -0.52867 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6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 1.17431 0.81370 0.75448 0.42241 0.92076 0.92619 0.77964 -0.07415 -0.11426 0.21976 1.17432 0.81369 0.75557 0.42268 0.91331 0.93535 0.77417 -0.05411 -0.10913 0.21842 1.17433 0.81370 0.75438 0.44305 0.92771 0.91403 0.77473 -0.07393 -0.00853 0.22448 1.17432 0.81367 0.75182 0.46513 0.93558 0.90347 0.78111 -0.10387 0.02666 0.22122 1.17434 0.81376 0.75721 0.37561 0.89031 0.94091 0.78924 -0.25954 -0.13851 0.21031 1.17432 0.81401 0.74990 0.54207 0.92450 0.94961 0.76750 0.03870 0.21490 0.24202 1.17432 0.81399 0.74915 0.55387 0.92735 0.94747 0.76739 0.10641 0.15321 0.24110 1.17432 0.81399 0.74986 0.54826 0.92762 0.94680 0.76685 0.02694 0.21171 0.23980 1.17433 0.81396 0.75083 0.55409 0.93420 0.94550 0.75999 0.00926 0.15495 0.24917 1.17437 0.81401 0.75025 0.53033 0.91909 0.94849 0.73872 0.18029 0.06445 0.23489 1.17438 0.81411 0.75536 0.50887 0.93047 0.92908 0.76059 0.08192 0.04601 0.24617 1.17439 0.81410 0.75559 0.51724 0.92370 0.93905 0.75662 0.01321 0.09817 0.24355 1.17438 0.81411 0.75496 0.51255 0.93775 0.92063 0.76261 0.14052 -0.01329 0.24756 1.17437 0.81409 0.75343 0.51608 0.94259 0.91772 0.76299 0.17117 -0.01598 0.24694 1.17416 0.81431 0.72538 0.70092 0.89753 0.92536 0.92467 0.15132 0.23766 0.22087 0.52067 0.22759 0.52041 0.22497 0.52126 0.23354 0.52236 0.22351 0.52038 0.23443 0.51949 0.24996 0.51951 0.24949 0.51946 0.25135 0.51946 0.25118 0.51362 0.25533 0.50803 0.25154 0.50802 0.25154 -0.4847 -0.8884 0.0001 1.0120 -76.7565 -72.9354 -94.2728 1.0916 0.0000 -0.0011 4.5651 8.3861 -12.9512 1.0916 0.0000 -0.0011 10.5182 6.9241 -0.0638 1.2053 3.6444 -0.0145 0.6209 -0.2604 -0.0193 0.0008 -2273.1083 -1456.4752 -111.9124 -24.8418 -0.0171 -19.0945 0.0076 -0.0347 -0.0010 -625.1778 -493.7562 -314.9046 -0.0058 -0.0093 3.7054 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 0 180.16049999999996 AuxInfo=1/0/N:15,10,13,14,11,12,8,9,6,7,5,3,4,1,2/E:(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:27C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s3;s4;s5;s6;s7;s8s11;s9s12;s10;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.475465 0.000000 1.431493 2.353600 0.000000 2.364216 1.437705 2.376466 0.000000 2.381385 2.377365 1.492348 1.488962 0.000000 1.409597 2.626984 2.469589 3.748856 3.720309 0.000000 2.619381 1.408260 3.735042 2.476702 3.716951 3.318301 0.000000 2.462667 3.690546 1.408934 3.765433 2.637383 2.861192 5.018536 0.000000 3.698311 2.462781 3.772350 1.412221 2.648460 5.028814 2.859416 5.139986 0.000000 3.695491 3.716783 2.536310 2.588390 1.370794 4.962092 5.001948 3.191668 3.304538 0.000000 2.431432 3.860832 2.822791 4.742681 4.295570 1.415490 4.711272 2.463142 6.115219 5.313885 0.000000 3.858460 2.432482 4.736678 2.833004 4.299841 4.713334 1.415921 6.109344 2.463555 5.392420 6.087938 0.000000 2.815858 4.269855 2.434070 4.748592 3.877355 2.461360 5.405291 1.416168 6.160338 4.590873 1.418329 6.674291 0.000000 4.271430 2.815019 4.749026 2.441464 3.885958 5.409914 2.458437 6.157050 1.417141 4.698266 6.675850 1.416356 6.988854 0.000000 4.952642 4.609586 3.965098 3.231953 2.580880 6.300767 5.690459 4.702850 3.303581 1.511458 6.778847 5.714837 6.101679 4.691231 0.000000 2.186737 2.951014 3.468532 4.289695 4.567055 1.095724 3.157952 3.956892 5.410674 5.876867 2.182242 4.565473 3.453254 5.512368 7.130518 0.000000 2.936374 2.184300 4.269595 3.474609 4.560247 3.149746 1.095804 5.396312 3.955202 5.899483 4.557815 2.182447 5.503271 3.450536 6.706525 2.635711 0.000000 3.464897 4.540984 2.188188 4.322290 2.957290 3.957224 5.921169 1.096128 5.599672 3.016101 3.452441 6.899596 2.179187 6.763263 4.457513 5.052885 6.395081 0.000000 4.554708 3.465577 4.341655 2.190679 2.980217 5.936091 3.951846 5.610855 1.092691 3.166618 6.911969 3.445371 6.775449 2.171543 2.676196 6.411426 5.047567 5.879647 0.000000 4.098111 4.461503 2.728362 3.530428 2.109722 5.183481 5.823581 2.858757 4.383033 1.098890 5.238427 6.363129 4.262447 5.760430 2.224611 6.196879 6.629198 2.328745 4.260204 0.000000 3.426807 4.786219 3.918488 5.777582 5.390025 2.178541 5.459497 3.450635 7.124825 6.401100 1.095776 6.868508 2.179083 7.584903 7.871946 2.510399 5.117026 4.348919 7.960287 6.280419 0.000000 4.780828 3.427304 5.769422 3.928790 5.394107 5.457493 2.179025 7.117392 3.451863 6.482580 6.865464 1.095853 7.581228 2.178734 6.745244 5.119783 2.510574 7.947355 4.341511 7.458716 7.548483 0.000000 3.911585 5.364040 3.427959 5.786153 4.798399 3.449156 6.495248 2.178121 7.193059 5.324006 2.179071 7.770039 1.095782 8.066838 6.825365 4.351324 6.554346 2.503527 7.750550 4.805314 2.501285 8.672693 0.000000 5.365673 3.910725 5.787609 3.433283 4.807586 6.499688 3.447288 7.189989 2.177187 5.445293 7.771553 2.177904 8.066843 1.095742 5.165357 6.563098 4.350038 7.737893 2.491327 6.536573 8.676320 2.502410 9.139297 0.000000 5.835797 5.639897 4.700396 4.298113 3.461163 7.127268 6.769021 5.187164 4.398190 2.167444 7.446463 6.817051 6.603057 5.773893 1.102423 8.022362 7.768203 4.716211 3.703647 2.390036 8.523384 7.844532 7.193834 6.191422 0.000000 5.182787 4.655763 4.359932 3.265793 2.943519 6.552356 5.597214 5.221566 3.069246 2.178877 7.145355 5.467721 6.578933 4.362101 1.107915 7.304432 6.639584 5.076424 2.337404 2.971618 8.233697 6.447456 7.354229 4.729625 1.784819 0.000000 5.183120 4.656239 4.360109 3.266271 2.943757 6.552665 5.597769 5.221589 3.069814 2.178875 7.145546 5.468330 6.578997 4.362706 1.107922 7.304809 6.640127 5.076305 2.337905 2.971394 8.233890 6.448079 7.354217 4.730215 1.784814 1.779488 0.000000 0.8982738 0.5546633 0.3436630 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= 170 170 170 170 170 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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= 6555 NPrTT= 33762 LenC2= 6141 LenP2D= 21154. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.07D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 170 170 170 170 170 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -577.779825184644 -577.871388819127 -0.091563634484 -577.994598504004 -0.123209684876 -577.990332244993 0.004266259011 -577.999216414599 -0.008884169605 -577.999544876711 -0.000328462113 -577.999559313817 -0.000014437106 -577.999565350671 -0.000006036854 -577.999577725231 -0.000012374561 -577.999577734043 -0.000000008812 -577.999577919224 -0.000000185181 -577.999578015282 -0.000000096057 -577.999578022568 -0.000000007286 -577.999578022892 -0.000000000324 -577.999578022939 -0.000000000047 -577.999578022941 -0.000000000002 -577.999578023 16 5.755801285490e+02 -3.095730800417e+03 1.065028495263e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 402653184 MDV= 286633740 LenX= 286633740 LenY= 286603023 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.90697108e-01 -3.49505208e-01 3.06068829e-05 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.013020939 -0.012448806 -0.000000127 0.010060306 -0.015191663 0.000001449 -0.013664404 0.006358063 -0.000001004 0.016098871 -0.001564883 -0.000000625 0.009350737 0.027668435 0.000000192 0.006770941 0.008611647 -0.000000408 -0.003721447 0.009999736 -0.000000759 0.008214102 -0.004823073 -0.000000081 -0.014061726 -0.003237671 -0.000000018 0.002138658 -0.022842710 -0.000000968 0.002999438 0.014698854 -0.000000895 0.001605890 0.014322807 -0.000001471 0.008003476 -0.012926317 0.000001465 -0.011778664 -0.009417291 0.000001092 -0.010076336 -0.007949682 -0.000006216 -0.000313094 0.005890823 0.000000309 0.002249290 0.005335944 -0.000000174 0.001560138 -0.005994679 0.000000643 -0.002703893 -0.002610265 0.000001602 0.004746265 0.002014167 0.000000968 0.004284269 0.002567540 -0.000000102 -0.003338273 0.003867063 0.000000229 0.004785157 -0.001046117 -0.000000001 -0.004807884 0.000405976 0.000000074 0.001416298 -0.003102886 -0.000000231 -0.003396857 0.000708316 -0.002725252 -0.003400320 0.000706673 0.002730308 0.027668435 0.007378510 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -578.004868460425 -578.004884890248 -0.000016429823 -578.004882368520 0.000002521728 -578.004885620988 -0.000003252468 -578.004885720416 -0.000000099429 -578.004885730131 -0.000000009715 -578.004885732417 -0.000000002286 -578.004885732602 -0.000000000185 -578.004885732622 -0.000000000020 -578.004885732630 -0.000000000008 -578.004885733 10 5.749167442292e+02 -3.077311032621e+03 1.056207913081e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 402653184 MDV= 286633740 LenX= 286633740 LenY= 286603023 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= 15225 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -9.916071 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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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 1.17433 0.81373 0.75271 0.44662 0.91408 0.92199 0.77734 -0.07049 -0.11799 0.22215 1.17434 0.81372 0.75363 0.44966 0.90779 0.92922 0.77182 -0.05086 -0.11139 0.22168 1.17435 0.81373 0.75265 0.46136 0.91911 0.91180 0.77459 -0.07794 -0.02722 0.22714 1.17434 0.81371 0.74973 0.48917 0.92568 0.90100 0.77865 -0.10589 0.01300 0.22339 1.17438 0.81379 0.75545 0.41053 0.88503 0.93092 0.78311 -0.23928 -0.13801 0.21688 1.17436 0.81404 0.74960 0.55393 0.91542 0.94153 0.76315 0.03777 0.20721 0.24610 1.17436 0.81402 0.74893 0.56413 0.92029 0.93761 0.76288 0.09962 0.15087 0.24526 1.17436 0.81402 0.74940 0.55913 0.91709 0.93997 0.76301 0.02619 0.20503 0.24404 1.17437 0.81399 0.75051 0.56459 0.92180 0.93933 0.75667 0.01741 0.14806 0.25292 1.17442 0.81403 0.75024 0.55262 0.91195 0.93437 0.72860 0.16506 0.06711 0.24105 1.17442 0.81414 0.75522 0.52220 0.92550 0.91921 0.75574 0.07843 0.04727 0.25026 1.17442 0.81413 0.75539 0.52987 0.91763 0.93004 0.75236 0.01422 0.09793 0.24784 1.17442 0.81414 0.75468 0.52620 0.93245 0.91067 0.75844 0.13442 -0.00855 0.25181 1.17441 0.81412 0.75329 0.52910 0.93633 0.90870 0.75882 0.16355 -0.01630 0.25137 1.17420 0.81434 0.72455 0.70737 0.88840 0.91854 0.92183 0.15657 0.22860 0.22187 0.51666 0.23827 0.51651 0.23606 0.51708 0.24435 0.51947 0.23245 0.51842 0.24622 0.51608 0.25741 0.51605 0.25722 0.51609 0.25845 0.51612 0.25852 0.51133 0.26027 0.50528 0.25513 0.50527 0.25513 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 C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.165525 0.140392 0.070432 0.037231 0.407194 -0.403107 -0.417957 -0.392232 -0.339640 -0.339444 -0.242402 -0.233814 -0.248673 -0.273395 -0.756270 0.245073 0.247435 0.238572 0.248073 0.235360 0.226511 0.226730 0.225460 0.225359 0.228401 0.239592 0.239593 0.00000 -1.87616234e-01 -3.62459180e-01 3.45969140e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4769 -0.9213 0.0001 1.0374 -76.2202 -72.7170 -94.9177 1.1921 0.0000 -0.0007 5.0648 8.5680 -13.6328 1.1921 0.0000 -0.0007 10.7904 5.8979 -0.0641 0.5805 3.6499 -0.0148 0.6017 -0.6142 -0.0174 0.0004 -2306.3546 -1489.1042 -113.4813 -24.9908 -0.0188 -17.6926 0.0026 -0.0300 -0.0022 -636.0371 -506.4472 -323.4556 -0.0041 -0.0078 4.2869 0 -578.0048857 4.695E-9 9.591E-5 3.7655435,6.3700779,-10.1356215,0.8863169,-0.0000127,-0.0005438 C01 [X(C15H12)] -0.1876162 -0.3624592 0.0000346 @ 0.000068845 -0.000008740 0.000000140 0.000005135 -0.000099841 0.000000398 -0.000095530 0.000090511 -0.000000592 0.000015501 0.000061342 -0.000000772 -0.000038429 -0.000314756 0.000001758 0.000205278 0.000068018 -0.000000014 -0.000126543 0.000138263 0.000000208 0.000242415 0.000017493 -0.000000222 -0.000204252 0.000098236 -0.000000468 0.000079645 0.000288738 0.000000299 -0.000083509 0.000215333 -0.000000028 0.000135024 0.000161998 -0.000000030 -0.000025102 -0.000224350 -0.000000018 -0.000055446 -0.000258123 0.000000202 0.000027119 -0.000048775 0.000001051 -0.000078520 -0.000053999 -0.000000036 0.000055286 -0.000092648 -0.000000065 -0.000075372 0.000039546 0.000000050 0.000053315 -0.000043149 -0.000000234 -0.000023095 -0.000013335 -0.000001057 0.000053146 -0.000083478 0.000000020 -0.000085661 -0.000075177 -0.000000075 0.000025166 0.000100666 0.000000054 0.000006879 0.000094345 0.000000049 -0.000122964 0.000044083 0.000000338 0.000020869 -0.000051275 0.000052783 0.000020797 -0.000050926 -0.000053739 180.16049999999996 AuxInfo=1/0/N:15,10,13,14,11,12,8,9,6,7,5,3,4,1,2/E:(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:27C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s3;s4;s5;s6;s7;s8s11;s9s12;s10;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000250629 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C15H12)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.16049999999996 0 1 AuxInfo=1/0/N:15,10,13,14,11,12,8,9,6,7,5,3,4,1,2/E:(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:27C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s3;s4;s5;s6;s7;s8s11;s9s12;s10;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30819.inp" -scrdir="/scratch/" chk=000250629-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 000250629 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000355 0.000099 0.002923 0.000737 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.276422e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 868.1815085864 174 408 174 51 51 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 27 27 27 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 0 180.16049999999996 AuxInfo=1/0/N:15,10,13,14,11,12,8,9,6,7,5,3,4,1,2/E:(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:27C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s3;s4;s5;s6;s7;s8s11;s9s12;s10;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.475466 0.000000 1.431493 2.353600 0.000000 2.364216 1.437705 2.376465 0.000000 2.381384 2.377366 1.492347 1.488963 0.000000 1.409597 2.626984 2.469589 3.748856 3.720308 0.000000 2.619381 1.408259 3.735041 2.476701 3.716951 3.318300 0.000000 2.462666 3.690546 1.408934 3.765433 2.637382 2.861191 5.018535 0.000000 3.698311 2.462781 3.772349 1.412221 2.648461 5.028814 2.859416 5.139985 0.000000 3.695490 3.716783 2.536309 2.588391 1.370794 4.962091 5.001947 3.191667 3.304539 0.000000 2.431432 3.860832 2.822792 4.742681 4.295570 1.415491 4.711272 2.463143 6.115220 5.313885 0.000000 3.858461 2.432482 4.736678 2.833003 4.299841 4.713334 1.415922 6.109344 2.463555 5.392420 6.087938 0.000000 2.815858 4.269855 2.434070 4.748592 3.877355 2.461361 5.405291 1.416168 6.160338 4.590873 1.418329 6.674292 0.000000 4.271430 2.815018 4.749025 2.441463 3.885958 5.409914 2.458437 6.157049 1.417140 4.698266 6.675850 1.416356 6.988854 0.000000 4.952641 4.609586 3.965097 3.231953 2.580880 6.300766 5.690459 4.702849 3.303581 1.511459 6.778847 5.714837 6.101679 4.691230 0.000000 2.186737 2.951013 3.468532 4.289695 4.567055 1.095724 3.157951 3.956891 5.410673 5.876866 2.182242 4.565473 3.453255 5.512368 7.130517 0.000000 2.936375 2.184300 4.269595 3.474609 4.560247 3.149745 1.095805 5.396311 3.955202 5.899483 4.557815 2.182447 5.503271 3.450537 6.706526 2.635711 0.000000 3.464896 4.540984 2.188187 4.322290 2.957289 3.957224 5.921168 1.096128 5.599671 3.016100 3.452441 6.899596 2.179187 6.763262 4.457512 5.052885 6.395081 0.000000 4.554708 3.465577 4.341654 2.190679 2.980217 5.936091 3.951846 5.610855 1.092691 3.166618 6.911969 3.445371 6.775449 2.171543 2.676196 6.411426 5.047567 5.879647 0.000000 4.098111 4.461503 2.728362 3.530429 2.109722 5.183481 5.823580 2.858757 4.383033 1.098890 5.238428 6.363129 4.262448 5.760429 2.224610 6.196878 6.629198 2.328745 4.260204 0.000000 3.426807 4.786219 3.918488 5.777582 5.390025 2.178542 5.459497 3.450635 7.124825 6.401100 1.095776 6.868508 2.179083 7.584903 7.871946 2.510399 5.117026 4.348919 7.960287 6.280419 0.000000 4.780829 3.427304 5.769422 3.928790 5.394107 5.457493 2.179026 7.117392 3.451863 6.482580 6.865465 1.095853 7.581229 2.178735 6.745244 5.119783 2.510574 7.947355 4.341511 7.458716 7.548483 0.000000 3.911585 5.364041 3.427960 5.786153 4.798399 3.449157 6.495248 2.178122 7.193060 5.324006 2.179071 7.770040 1.095782 8.066838 6.825365 4.351324 6.554346 2.503527 7.750551 4.805314 2.501285 8.672693 0.000000 5.365674 3.910725 5.787608 3.433283 4.807586 6.499688 3.447289 7.189989 2.177187 5.445293 7.771554 2.177905 8.066843 1.095743 5.165356 6.563098 4.350039 7.737893 2.491326 6.536573 8.676321 2.502411 9.139297 0.000000 5.835797 5.639898 4.700396 4.298114 3.461163 7.127268 6.769020 5.187164 4.398190 2.167444 7.446463 6.817051 6.603057 5.773892 1.102423 8.022362 7.768203 4.716211 3.703647 2.390036 8.523384 7.844532 7.193835 6.191421 0.000000 5.182787 4.655764 4.359932 3.265794 2.943520 6.552356 5.597214 5.221566 3.069246 2.178878 7.145355 5.467721 6.578934 4.362100 1.107916 7.304432 6.639584 5.076424 2.337405 2.971618 8.233698 6.447456 7.354229 4.729625 1.784819 0.000000 5.183120 4.656239 4.360109 3.266271 2.943757 6.552665 5.597768 5.221589 3.069813 2.178875 7.145546 5.468329 6.578997 4.362705 1.107922 7.304808 6.640127 5.076304 2.337904 2.971394 8.233890 6.448078 7.354218 4.730215 1.784814 1.779488 0.000000 C15H12 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 0 180.16049999999996 AuxInfo=1/0/N:15,10,13,14,11,12,8,9,6,7,5,3,4,1,2/E:(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:27C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s3;s4;s5;s6;s7;s8s11;s9s12;s10;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8982739 0.5546633 0.3436631 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= 6555 NPrTT= 33762 LenC2= 6141 LenP2D= 21154. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.07D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 170 170 170 170 170 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -577.802616317403 -577.886120202325 -0.083503884922 -577.998585450136 -0.112465247811 -577.993943309627 0.004642140509 -578.004468837294 -0.010525527668 -578.004873106733 -0.000404269439 -578.004883241860 -0.000010135126 -578.004888353017 -0.000005111157 -578.004884536189 0.000003816828 -578.004884317426 0.000000218763 -578.004884800412 -0.000000482986 -578.004884923444 -0.000000123032 -578.004884944450 -0.000000021006 -578.004884944755 -0.000000000305 -578.004884944787 -0.000000000032 -578.004884944790 -0.000000000003 -578.004884945 16 5.749167281916e+02 -3.077311067136e+03 1.056207945413e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699333. IVT= 111808 IEndB= 111808 NGot= 402653184 MDV= 286633452 LenX= 286633452 LenY= 286602735 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= 15225 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595557. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.47D-15 1.19D-09 XBig12= 6.87D+02 1.88D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.47D-15 1.19D-09 XBig12= 1.28D+02 1.77D+00. 81 vectors produced by pass 2 Test12= 7.47D-15 1.19D-09 XBig12= 1.09D+00 1.12D-01. 81 vectors produced by pass 3 Test12= 7.47D-15 1.19D-09 XBig12= 3.21D-04 1.40D-03. 58 vectors produced by pass 4 Test12= 7.47D-15 1.19D-09 XBig12= 6.19D-08 2.48D-05. 10 vectors produced by pass 5 Test12= 7.47D-15 1.19D-09 XBig12= 6.68D-12 2.23D-07. 2 vectors produced by pass 6 Test12= 7.47D-15 1.19D-09 XBig12= 2.82D-15 5.63D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 394 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.382 -0.797 207.509 -0.002 0.002 66.407 465.573 4.157 481.796 -0.004 0.008 101.531 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1324.700S 2018-02-10T08:40:50.000+01:00 -9.91607 -9.91525 -9.91067 -9.90953 -9.90825 -9.90759 -9.90643 -9.90636 -9.90509 -9.90499 -9.90497 -9.90430 -9.90398 -9.90380 -9.90031 -0.80908 -0.76464 -0.73540 -0.70733 -0.67991 -0.67182 -0.64511 -0.62271 -0.57770 -0.55166 -0.52708 -0.51641 -0.49256 -0.45587 -0.44292 -0.42761 -0.40672 -0.39773 -0.38863 -0.37752 -0.37563 -0.37198 -0.36589 -0.35525 -0.34594 -0.33532 -0.31273 -0.31051 -0.30872 -0.28927 -0.28412 -0.27371 -0.25010 -0.22425 -0.19590 -0.19315 -0.08354 -0.05708 -0.02691 0.00194 0.02729 0.07699 0.09147 0.10206 0.10871 0.11119 0.12053 0.13007 0.13259 0.13757 0.14617 0.15529 0.15739 0.17277 0.18845 0.19090 0.20093 0.20532 0.21687 0.22967 0.23182 0.23964 0.24705 0.25106 0.25429 0.27064 0.27975 0.28656 0.28893 0.29084 0.30376 0.30816 0.32077 0.32598 0.34919 0.34925 0.35648 0.36043 0.36733 0.36928 0.37098 0.37299 0.38467 0.39490 0.39676 0.40095 0.40285 0.41367 0.41702 0.42791 0.43211 0.43884 0.44531 0.45123 0.46078 0.48132 0.50231 0.50670 0.51162 0.52803 0.54437 0.55389 0.59143 0.59624 0.60067 0.60790 0.60995 0.63665 0.65637 0.66134 0.67577 0.71389 0.73280 0.81687 0.82466 0.83222 0.84606 0.90542 0.91492 0.94127 0.94835 0.97045 0.98615 0.99328 1.00607 1.01086 1.03362 1.07237 1.08429 1.11297 1.12378 1.14902 1.16129 1.18434 1.19423 1.21191 1.22737 1.25136 1.26454 1.32225 1.33530 1.40671 1.45176 1.48685 22.26253 22.45551 22.50435 22.56130 22.58486 22.59806 22.62113 22.63301 22.67977 22.70020 22.71938 22.74277 22.75551 22.79959 22.81991 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 C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.165484 0.140436 0.070305 0.036959 0.407514 -0.403088 -0.417989 -0.392240 -0.339570 -0.339449 -0.242402 -0.233811 -0.248649 -0.273380 -0.756276 0.245070 0.247427 0.238575 0.248079 0.235342 0.226513 0.226726 0.225460 0.225354 0.228402 0.239604 0.239605 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 C C C C C C C C C C C C C C C 0.165484 0.140436 0.070305 0.036959 0.407514 -0.158018 -0.170562 -0.153665 -0.091491 -0.104107 -0.015890 -0.007085 -0.023189 -0.048026 -0.048666 0.00000 2.01328943e-01 3.54961088e-01 3.45395579e-05 2.35381632e+02 -7.96957704e-01 2.07509452e+02 -2.47771500e-03 2.37125249e-03 6.64071762e+01 -9.8448 -3.7376 -0.0005 -0.0002 0.0003 4.2775 67.0769 114.0075 130.8287 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 67.0756 114.0073 130.8283 160.9847 173.5178 208.2536 224.5648 295.5109 347.7626 400.4957 414.8017 428.4162 464.5809 510.0474 532.4770 569.1707 615.5310 634.1429 641.3223 710.4687 738.4810 749.8732 759.8654 781.8516 798.0151 840.5516 877.9332 883.5790 885.5195 948.1374 949.6387 982.6203 985.1838 992.9908 993.8708 1025.1439 1031.6531 1032.8091 1086.7793 1100.4338 1114.7060 1160.7198 1169.9415 1179.8741 1214.5699 1240.8641 1295.2416 1303.2395 1346.9077 1382.8918 1395.5232 1401.7993 1437.8674 1445.4168 1468.1673 1473.1857 1476.5024 1477.6061 1584.6950 1589.5958 1615.7672 1617.6859 1662.8018 2964.7872 3036.0173 3084.1468 3106.2464 3119.8566 3123.0326 3128.2369 3135.6971 3141.2569 3154.9550 3160.6662 3177.1286 2.6457 4.4743 2.5825 1.3231 3.2993 4.4631 2.7090 3.8940 3.7382 3.2476 6.4220 3.3038 3.1373 5.2982 5.2452 3.2957 7.0291 3.3108 5.3349 5.1292 1.7633 1.4255 5.4984 1.6785 2.6537 1.4078 1.4168 4.0542 1.6529 1.4321 1.4317 1.3405 1.3257 2.6220 7.1348 2.1507 1.5231 1.9521 2.1261 2.2778 1.6736 1.5726 1.0958 1.2839 2.2458 2.1030 1.5108 1.8382 1.6964 3.7195 1.3859 2.7834 2.2970 2.8466 2.4991 1.0469 4.0402 1.1138 6.3976 6.5460 7.3097 6.9933 8.5177 1.0389 1.0965 1.0939 1.0923 1.0854 1.0857 1.0889 1.0909 1.0944 1.0969 1.1002 1.0951 0.0070 0.0343 0.0260 0.0202 0.0585 0.1140 0.0805 0.2003 0.2664 0.3069 0.6510 0.3573 0.3990 0.8121 0.8762 0.6291 1.5691 0.7844 1.2928 1.5254 0.5666 0.4723 1.8705 0.6045 0.9957 0.5860 0.6434 1.8649 0.7637 0.7585 0.7607 0.7626 0.7581 1.5232 4.1524 1.3317 0.9551 1.2268 1.4795 1.6252 1.2252 1.2483 0.8837 1.0531 1.9519 1.9078 1.4933 1.8395 1.8132 4.1909 1.5902 3.2225 2.7980 3.5040 3.1738 1.3387 5.1895 1.4328 9.4659 9.7454 11.2437 10.7826 13.8757 5.3803 5.9550 6.1303 6.2099 6.2248 6.2392 6.2783 6.3199 6.3623 6.4328 6.4756 6.5130 0.0003 4.1521 0.0027 2.7166 0.1915 0.0955 0.0933 0.0634 0.6889 2.8811 0.3505 2.9608 0.2005 0.2727 0.1759 0.0001 3.2759 5.5386 1.6415 0.8607 41.1459 67.5654 1.7983 65.3219 21.6441 14.7130 0.0052 5.0951 1.4559 1.9126 4.1271 0.0015 0.0659 3.8582 4.4862 0.7798 0.0005 6.5497 5.3028 2.4873 1.7397 3.9536 0.7946 5.7674 1.8017 3.8932 2.4214 2.9695 0.5886 20.2997 3.9820 1.3441 31.1421 24.7182 5.1439 15.7762 8.2884 12.8962 0.8844 0.4666 6.1035 0.3419 16.4450 23.0907 18.6198 24.2394 23.9311 4.8394 2.0616 2.6994 9.3056 29.0362 38.5703 40.2814 20.0274 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.05 0.00 0.00 0.06 0.00 0.00 -0.06 0.00 0.00 -0.04 0.00 0.00 -0.05 0.00 0.00 0.12 0.00 0.00 0.11 0.00 0.00 -0.14 0.00 0.00 -0.15 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 0.02 0.00 0.00 -0.09 0.00 0.00 -0.12 0.00 0.00 0.19 0.00 0.00 0.22 0.00 0.00 0.20 0.00 0.00 -0.25 0.00 0.00 -0.28 0.00 0.00 0.04 0.00 0.00 0.09 0.00 0.00 0.05 0.00 0.00 -0.16 0.00 0.00 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