Gaussian 09 GINC-KIMIK2068 CBGUSER 000225533 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 198.15589999999992 0 1 AuxInfo=1/0/N:13,16,9,10,14,15,7,8,11,12,3,4,6,5,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.1/rA:29O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s1s2s3;s2;s4;s4;s7;s8;s6;s6;s9s10;s11;s12;s14s15;s3;s3;s2;s7;s8;s11;s12;s9;s10;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5991.inp" -scrdir="/scratch/" chk=000225533.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 000225533 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 2 3 3 3 3 4 4 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 5 5 6 19 4 5 17 18 7 8 11 12 9 20 10 21 13 24 13 25 14 22 15 23 26 16 27 16 28 29 1.2149 1.4076 1.4327 1.0247 1.5003 1.5222 1.1118 1.1175 1.4023 1.4039 1.4116 1.4053 1.3982 1.0881 1.3965 1.0899 1.3978 1.0893 1.3993 1.0897 1.3949 1.0865 1.3956 1.0951 1.0884 1.3988 1.0896 1.3985 1.0903 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 4 4 4 5 5 17 3 3 7 1 1 2 2 2 11 4 4 9 4 4 10 7 7 13 8 8 13 6 6 14 6 6 15 9 9 10 11 11 16 12 12 16 14 14 15 2 2 2 3 3 3 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 16 16 16 6 19 19 5 17 18 17 18 18 7 8 8 2 3 3 11 12 12 9 20 20 10 21 21 13 24 24 13 25 25 14 22 22 15 23 23 10 26 26 16 27 27 16 28 28 15 29 29 126.0973 118.1866 115.6036 114.1372 111.8626 109.6417 108.7462 107.6855 104.2227 120.3436 119.8221 119.834 123.225 122.1512 114.5926 117.1279 122.5063 120.3637 119.9042 120.3854 119.708 119.9439 120.0173 120.0388 120.2525 119.7748 119.9726 120.223 119.8146 119.9624 119.3279 120.8884 119.7836 119.2637 120.5022 120.234 119.8422 120.1169 120.0408 120.5936 119.5352 119.8712 120.7788 119.326 119.8952 119.6722 120.1483 120.1795 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 19 19 5 5 19 19 5 5 17 17 18 18 4 4 17 17 18 18 3 3 8 8 3 3 7 7 2 2 12 12 2 2 11 11 4 4 20 20 4 4 21 21 7 7 24 24 8 8 25 25 6 6 22 22 6 6 23 23 11 11 27 27 12 12 28 28 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 5 5 5 5 6 6 6 6 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 1 3 1 3 11 12 11 12 7 8 7 8 7 8 1 2 1 2 1 2 9 20 9 20 10 21 10 21 14 22 14 22 15 23 15 23 13 24 13 24 13 25 13 25 10 26 10 26 9 26 9 26 16 27 16 27 16 28 16 28 15 29 15 29 14 29 14 29 1.0002 179.0077 176.9598 -5.0328 177.0719 -3.4397 1.0208 -179.4908 -116.1208 64.1058 7.8834 -171.8901 122.9891 -56.7844 -134.996 46.9727 99.3425 -78.6887 -13.0247 168.9441 -179.6626 -0.2299 0.1109 179.5435 179.7897 -0.2552 0.015 179.9702 179.376 -0.7066 -0.124 179.7934 -179.3716 0.7562 0.1007 -179.7715 -0.1888 179.718 -179.6253 0.2815 -0.064 179.9794 179.9809 0.0243 0.1399 -179.9723 -179.7667 0.1211 -0.0132 -179.901 179.9433 0.0555 0.0551 -179.9809 -179.8632 0.1007 -0.0084 -179.9982 179.8641 -0.1257 0.036 179.9974 -179.9278 0.0336 -0.0599 179.9787 179.9299 -0.0315 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 174 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 29 29 29 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= 7503 NPrTT= 38601 LenC2= 6800 LenP2D= 22651. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 8.15D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00029 0.00145 0.01137 0.01448 0.01536 0.01742 0.01786 0.01959 0.02018 0.02055 0.02085 0.02093 0.02104 0.02106 0.02110 0.02113 0.02115 0.02119 0.02123 0.02129 0.02133 0.02151 0.02377 0.03606 0.04600 0.06258 0.10340 0.14496 0.15643 0.15884 0.15980 0.16000 0.16000 0.16001 0.16003 0.16004 0.16008 0.16034 0.16115 0.21943 0.21993 0.21995 0.22028 0.22483 0.22894 0.23460 0.23721 0.24383 0.24741 0.27968 0.31955 0.32118 0.32486 0.32949 0.34434 0.34787 0.34844 0.34852 0.34876 0.34924 0.35018 0.35114 0.35198 0.35566 0.38399 0.40919 0.41327 0.41636 0.41976 0.43656 0.43817 0.44245 0.45206 0.45359 0.45686 0.45925 0.46037 0.46293 0.49984 0.50342 0.82089 RFO step: Lambda=-9.90297315D-09. 1 2 3 0.00203282 0.00000204 0.00000000 0.00000123 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 2.39370 2.62337 2.69284 1.93737 2.86972 2.93251 2.08870 2.08987 2.68519 2.68486 2.68684 2.68518 2.67046 2.07303 2.67142 2.07312 2.67353 2.07057 2.67288 2.07059 2.66274 2.07472 2.66831 2.06246 2.07030 2.67369 2.07048 2.67146 2.07099 2.06958 2.24895 2.01266 2.02157 2.04371 1.93924 1.93640 1.83906 1.84164 1.85086 2.10683 2.10937 2.06683 2.17433 2.09647 2.01236 2.04471 2.14843 2.09004 2.10956 2.08308 2.09052 2.10957 2.08339 2.09020 2.09668 2.09149 2.09500 2.09647 2.09142 2.09528 2.09941 2.09094 2.09284 2.08043 2.08280 2.11996 2.08726 2.09795 2.09796 2.09900 2.08605 2.09814 2.11656 2.07507 2.09156 2.08093 2.09992 2.10233 -0.00202 -3.13561 -3.13813 0.01146 -3.13476 0.00714 0.00133 -3.13996 -1.53132 1.59098 0.58245 -2.57843 2.63696 -0.52392 3.08105 -0.06816 0.91560 -2.23361 -1.03834 2.09563 3.12183 -0.02674 -0.00093 3.13368 -3.12134 0.02833 0.00139 -3.13212 -3.14110 0.00111 0.00019 -3.14077 3.14112 -0.00117 -0.00016 3.14074 -0.00073 3.13554 -3.13531 0.00096 -0.00019 -3.13581 3.13329 -0.00233 0.00194 3.13718 -3.13432 0.00092 -0.00149 -3.13672 3.13412 -0.00112 0.00001 -3.14140 3.14097 -0.00043 -0.00007 -3.14154 -3.14096 0.00076 -0.00024 3.14137 3.14117 -0.00041 0.00027 -3.14133 -3.14145 0.00013 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 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-0.00010 -0.00008 0.00001 0.00006 0.00001 0.00006 0.00001 -0.00004 -0.00002 -0.00006 0.00003 -0.00001 0.00004 0.00000 -0.00004 -0.00005 -0.00009 -0.00010 -0.00003 0.00000 0.00001 0.00003 0.00003 0.00001 0.00004 0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00005 -0.00005 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00007 0.00007 0.00002 0.00003 -0.00009 0.00004 0.00000 0.00001 0.00000 0.00004 -0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00031 0.00042 0.00000 0.00012 -0.00056 -0.00045 -0.00025 -0.00014 -0.00036 -0.00034 -0.00032 -0.00029 -0.00021 -0.00018 -0.00079 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-0.00007 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00002 -0.00005 -0.00002 -0.00006 -0.00003 -0.00038 -0.00033 -0.00037 -0.00032 -0.00214 -0.00225 -0.00227 -0.00238 -0.00209 -0.00220 -0.00073 -0.00076 -0.00068 -0.00071 -0.00071 -0.00074 -0.00016 -0.00014 -0.00006 -0.00004 0.00017 0.00028 0.00006 0.00018 0.00001 -0.00003 -0.00004 -0.00008 0.00000 0.00002 0.00006 0.00008 -0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00002 -0.00012 -0.00010 0.00007 0.00003 0.00006 0.00003 -0.00006 -0.00003 -0.00008 -0.00005 -0.00004 -0.00001 0.00001 0.00003 0.00000 -0.00005 -0.00002 -0.00007 0.00009 0.00006 0.00007 0.00003 -0.00007 -0.00004 -0.00003 0.00001 2.39366 2.62337 2.69279 1.93737 2.86965 2.93265 2.08868 2.08987 2.68516 2.68491 2.68686 2.68517 2.67046 2.07304 2.67140 2.07313 2.67351 2.07057 2.67289 2.07059 2.66271 2.07473 2.66833 2.06246 2.07030 2.67371 2.07048 2.67144 2.07100 2.06958 2.24894 2.01260 2.02163 2.04364 1.93929 1.93649 1.83898 1.84159 1.85094 2.10687 2.10935 2.06681 2.17438 2.09643 2.01235 2.04473 2.14845 2.09001 2.10958 2.08306 2.09053 2.10958 2.08337 2.09022 2.09668 2.09150 2.09500 2.09647 2.09144 2.09527 2.09944 2.09090 2.09284 2.08044 2.08286 2.11989 2.08726 2.09796 2.09794 2.09899 2.08605 2.09815 2.11657 2.07504 2.09158 2.08092 2.09992 2.10235 -0.00207 -3.13563 -3.13819 0.01143 -3.13514 0.00681 0.00096 -3.14028 -1.53346 1.58873 0.58018 -2.58081 2.63487 -0.52612 3.08032 -0.06892 0.91492 -2.23432 -1.03905 2.09489 3.12167 -0.02688 -0.00099 3.13365 -3.12118 0.02861 0.00145 -3.13194 -3.14109 0.00108 0.00015 -3.14086 3.14112 -0.00114 -0.00010 3.14082 -0.00073 3.13554 -3.13534 0.00093 -0.00019 -3.13580 3.13317 -0.00243 0.00201 3.13721 -3.13425 0.00095 -0.00155 -3.13676 3.13404 -0.00117 -0.00003 -3.14141 3.14098 -0.00040 -0.00007 -3.14158 -3.14098 0.00069 -0.00015 3.14142 3.14123 -0.00038 0.00020 -3.14137 -3.14148 0.00014 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000005 0.008449 0.002033 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.758852e-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 R28 R29 R30 1 2 2 2 3 3 3 3 4 4 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 5 5 6 19 4 5 17 18 7 8 11 12 9 20 10 21 13 24 13 25 14 22 15 23 26 16 27 16 28 29 1.2667 1.3882 1.425 1.0252 1.5186 1.5518 1.1053 1.1059 1.4209 1.4208 1.4218 1.4209 1.4131 1.097 1.4137 1.097 1.4148 1.0957 1.4144 1.0957 1.4091 1.0979 1.412 1.0914 1.0956 1.4149 1.0957 1.4137 1.0959 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 5 5 6 4 4 4 5 5 17 3 3 7 1 1 2 2 2 11 4 4 9 4 4 10 7 7 13 8 8 13 6 6 14 6 6 15 9 9 10 11 11 16 12 12 16 14 14 15 2 2 2 3 3 3 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 16 16 16 6 19 19 5 17 18 17 18 18 7 8 8 2 3 3 11 12 12 9 20 20 10 21 21 13 24 24 13 25 25 14 22 22 15 23 23 10 26 26 16 27 27 16 28 28 15 29 29 128.8552 115.3168 115.8274 117.0959 111.1103 110.9477 105.3705 105.5179 106.0466 120.7123 120.8582 118.4205 124.5799 120.1186 115.2999 117.1534 123.0961 119.7505 120.8689 119.3516 119.7782 120.8695 119.3693 119.7596 120.1308 119.8338 120.0347 120.1189 119.8298 120.0505 120.2874 119.802 119.9106 119.1999 119.3355 121.4646 119.5913 120.2034 120.2043 120.2638 119.5216 120.2146 121.2698 118.8927 119.8374 119.2286 120.3167 120.4547 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 6 6 19 19 5 5 19 19 5 5 17 17 18 18 4 4 17 17 18 18 3 3 8 8 3 3 7 7 2 2 12 12 2 2 11 11 4 4 20 20 4 4 21 21 7 7 24 24 8 8 25 25 6 6 22 22 6 6 23 23 11 11 27 27 12 12 28 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 5 5 5 5 6 6 6 6 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 1 3 1 3 11 12 11 12 7 8 7 8 7 8 1 2 1 2 1 2 9 20 9 20 10 21 10 21 14 22 14 22 15 23 15 23 13 24 13 24 13 25 13 25 10 26 10 26 9 26 9 26 16 27 16 27 16 28 16 28 15 29 15 29 14 29 14 -0.1158 -179.6572 -179.8018 0.6568 -179.6083 0.4092 0.0763 -179.9062 -87.7383 91.1564 33.3719 -147.7334 151.0866 -30.0187 176.5311 -3.9054 52.4602 -127.9763 -59.4927 120.0707 178.8677 -1.5321 -0.0534 179.5467 -178.8398 1.6232 0.0797 -179.4573 -179.9721 0.0638 0.011 -179.9531 179.9729 -0.0668 -0.0091 179.9512 -0.0417 179.6534 -179.6401 0.055 -0.011 -179.6689 179.5242 -0.1336 0.1113 179.7472 -179.5832 0.0527 -0.0852 -179.7211 179.5719 -0.064 0.0005 -179.9888 179.9646 -0.0247 -0.0042 -179.9967 -179.9637 0.0438 -0.0137 179.9871 179.9756 -0.0237 0.0156 -179.9851 -179.9919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.15589999999992 AuxInfo=1/0/N:13,16,9,10,14,15,7,8,11,12,3,4,6,5,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.1/rA:29O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s1s2s3;s2;s4;s4;s7;s8;s6;s6;s9s10;s11;s12;s14s15;s3;s3;s2;s7;s8;s11;s12;s9;s10;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.308982 0.000000 2.400245 2.466167 0.000000 3.558730 2.920264 1.500309 0.000000 1.214868 1.407645 1.522196 2.536883 0.000000 2.920906 1.432744 3.845111 4.296441 2.531925 0.000000 4.725085 3.620684 2.518565 1.402323 3.590298 4.957909 0.000000 3.938604 3.508383 2.513348 1.403926 3.145339 4.675309 2.428248 0.000000 5.895322 4.629066 3.801145 2.424182 4.768762 5.835663 1.398234 2.797858 0.000000 5.286101 4.539685 3.796635 2.424523 4.442594 5.595658 2.798619 1.396461 2.420496 0.000000 4.311901 2.426880 4.868788 5.017527 3.764219 1.411593 5.384878 5.369074 6.036860 6.020059 0.000000 2.809411 2.488272 4.522431 5.233913 3.018432 1.405268 6.094140 5.497399 7.045705 6.535439 2.443934 0.000000 6.131489 5.019361 4.301915 2.801624 5.117466 6.118506 2.424541 2.423950 1.397835 1.399339 6.330312 7.242424 0.000000 5.274763 3.709180 6.175148 6.380060 4.946984 2.422200 6.773739 6.636267 7.373511 7.244976 1.394856 2.805154 7.594620 0.000000 4.150684 3.748249 5.908453 6.549521 4.411448 2.416616 7.344218 6.739015 8.211356 7.673800 2.801044 1.395643 8.362088 2.418496 0.000000 5.217643 4.229929 6.619817 7.046002 5.214740 2.798311 7.643752 7.239886 8.362247 7.993057 2.426593 2.429200 8.524833 1.398814 1.398457 0.000000 2.983062 2.880259 1.111805 2.174705 2.154293 4.224041 2.633301 3.444112 4.027086 4.595706 5.158985 4.942600 4.830010 6.466293 6.296629 6.958178 0.000000 2.519636 3.381829 1.117463 2.150987 2.144598 4.658142 3.261622 2.795144 4.446257 4.116815 5.803996 5.095029 4.790981 7.052493 6.487518 7.351286 1.759354 0.000000 3.197115 1.024693 2.572402 2.574113 2.096206 2.090844 2.923676 3.284935 3.822080 4.101909 2.541101 3.371846 4.330921 3.932080 4.507283 4.737052 2.866649 3.636369 0.000000 4.945907 3.808058 2.733921 2.166562 3.811749 5.128344 1.088076 3.417428 2.155668 3.886655 5.524309 6.271574 3.407633 6.905047 7.510052 7.790574 2.384036 3.528570 3.101679 0.000000 3.501843 3.605789 2.718933 2.165584 3.022142 4.621080 3.416408 1.089879 3.887737 2.159097 5.486969 5.186965 3.411354 6.653193 6.410109 7.060058 3.796132 2.719929 3.680777 4.319777 0.000000 4.839690 2.644985 4.865930 4.755150 4.051334 2.178904 4.861213 5.166725 5.359699 5.634797 1.086457 3.432379 5.725983 2.152102 3.887467 3.407854 5.087859 5.896050 2.313141 4.979236 5.490860 0.000000 2.097007 2.743909 4.225541 5.148238 2.721526 2.176322 6.167885 5.396736 7.219205 6.572283 3.438920 1.095140 7.397558 3.900286 2.164803 3.420882 4.685767 4.580441 3.750988 6.356052 4.941324 4.342939 0.000000 6.818254 5.406533 4.674196 3.410458 5.655608 6.562396 2.157421 3.887186 1.089333 3.408160 6.609006 7.840035 2.159175 7.916404 8.959311 9.001441 4.705860 5.352669 4.510677 2.478422 4.977064 5.812570 8.082404 0.000000 5.862300 5.269239 4.668436 3.411527 5.161309 6.177996 3.888297 2.156538 3.408176 1.089678 6.580033 7.008402 2.160704 7.700418 8.065331 8.381543 5.557100 4.862373 4.927962 4.976331 2.483823 6.256793 7.031146 4.308452 0.000000 7.177455 5.992340 5.390355 3.890067 6.172405 7.003598 3.410827 3.409567 2.159976 2.160518 7.078507 8.150423 1.088444 8.277656 9.201566 9.266360 5.898307 5.857047 5.264003 4.305378 4.309068 6.401974 8.362184 2.488197 2.488452 0.000000 6.310151 4.577540 7.018936 7.081273 5.890462 3.410152 7.318127 7.326220 7.777033 7.781805 2.152081 3.894799 7.998921 1.089647 3.406224 2.159233 7.268704 7.952323 4.616447 7.429591 7.434352 2.471685 4.989927 8.210908 8.216860 8.579541 0.000000 4.577160 4.634072 6.597489 7.351689 5.076732 3.403456 8.240104 7.491454 9.150843 8.482395 3.891318 2.151057 9.262473 3.407031 1.090276 2.159689 6.998440 7.043863 5.473454 8.410192 7.043805 4.977736 2.481079 9.937998 8.818376 10.117815 4.307260 0.000000 6.220852 5.316752 7.702013 8.123122 6.283717 3.885229 8.706489 8.277138 9.385882 8.987396 3.410141 3.412388 9.518091 2.159927 2.159937 1.086919 8.031941 8.415541 5.803822 8.847664 8.070518 4.302483 4.315435 10.000401 9.324309 10.217797 2.487414 2.488280 0.000000 1.0710254 0.2722156 0.2413981 -9.91398 -9.91325 -9.91261 -9.91248 -9.91141 -9.91031 -9.90450 -9.90288 -9.89848 -9.89570 -9.89145 -0.98196 -0.86087 -0.79772 -0.77382 -0.72619 -0.68932 -0.67939 -0.67635 -0.64414 -0.57367 -0.55992 -0.55701 -0.54240 -0.51196 -0.48825 -0.47692 -0.44291 -0.43594 -0.42527 -0.40997 -0.39562 -0.39486 -0.38808 -0.38473 -0.37545 -0.37191 -0.35955 -0.34917 -0.33344 -0.32454 -0.31578 -0.31093 -0.30812 -0.30160 -0.27196 -0.24021 -0.23666 -0.22610 -0.20571 -0.19400 -0.05124 -0.04790 -0.03815 -0.03230 0.00188 0.06034 0.08474 0.08998 0.09575 0.10886 0.11488 0.12640 0.12826 0.13647 0.14114 0.14140 0.14539 0.15386 0.16068 0.17230 0.17602 0.18551 0.19830 0.20661 0.21690 0.22761 0.23089 0.24747 0.25506 0.26301 0.26743 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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 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 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0.83086 -0.08267 -0.11743 0.08992 1.17436 0.81404 0.75148 0.53737 0.82421 0.90670 0.90072 0.19963 0.13632 0.21214 1.17435 0.81402 0.75205 0.54466 0.82259 0.92426 0.88478 0.17260 0.22152 0.06999 1.17439 0.81412 0.75620 0.51096 0.81373 0.92359 0.88273 0.16751 0.16094 0.01992 1.17439 0.81412 0.75702 0.51227 0.81174 0.90871 0.89935 0.15228 0.03485 0.15551 1.17431 0.81410 0.74791 0.53613 0.91848 0.89423 0.83208 0.17295 0.16887 0.20477 1.17432 0.81408 0.75150 0.54048 0.89850 0.91019 0.83246 0.03628 0.17517 0.21358 1.17439 0.81415 0.75532 0.52501 0.82355 0.90301 0.89478 0.20985 0.02680 0.12095 1.17439 0.81414 0.75712 0.49989 0.89989 0.90532 0.81547 -0.00024 0.12491 0.20695 1.17439 0.81409 0.75602 0.52397 0.91158 0.90274 0.80443 0.07334 0.11437 0.15304 1.17437 0.81416 0.75400 0.51411 0.92029 0.88633 0.82079 0.15815 0.02547 0.19168 0.50611 0.25491 0.50062 0.25264 0.49312 0.18774 0.52013 0.23228 0.51753 0.23204 0.52008 0.25065 0.50364 0.18719 0.51912 0.24799 0.51853 0.24801 0.51883 0.24528 0.51918 0.25315 0.51859 0.25156 0.51982 0.24886 -1.7467 -2.9619 1.0621 3.5989 -87.6280 -91.4345 -92.5481 1.4442 1.5855 3.1245 2.9088 -0.8977 -2.0112 1.4442 1.5855 3.1245 29.6317 -20.8129 20.7200 -12.5809 -0.7782 44.1387 -22.4704 -11.6048 20.0769 -7.4138 -4599.6202 -769.9948 -727.1186 -101.5710 -108.5634 -194.6570 157.4097 -121.3539 152.6990 -825.6612 -867.4645 -261.2802 0.7426 -22.3737 -95.4707 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.15589999999992 AuxInfo=1/0/N:13,16,9,10,14,15,7,8,11,12,3,4,6,5,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.1/rA:29O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s1s2s3;s2;s4;s4;s7;s8;s6;s6;s9s10;s11;s12;s14s15;s3;s3;s2;s7;s8;s11;s12;s9;s10;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.351112 0.000000 2.446504 2.485276 0.000000 3.778180 2.839815 1.518590 0.000000 1.266694 1.388226 1.551819 2.619353 0.000000 3.001862 1.424992 3.871522 4.230039 2.537686 0.000000 4.588630 3.472389 2.555253 1.420942 3.460767 4.723364 0.000000 4.648730 3.465452 2.556947 1.420764 3.491569 4.724661 2.441172 0.000000 5.907707 4.460741 3.857224 2.465072 4.717686 5.570474 1.413149 2.822428 0.000000 5.954900 4.455393 3.858796 2.465365 4.740638 5.571511 2.822604 1.413655 2.445093 0.000000 4.398957 2.429292 4.874701 4.837364 3.765129 1.421815 5.135264 5.109084 5.657468 5.633426 0.000000 2.927172 2.502190 4.604728 5.307677 3.073752 1.420937 5.861954 5.890299 6.843971 6.868308 2.458795 0.000000 6.493503 4.881842 4.370824 2.852383 5.249197 5.952602 2.450662 2.450655 1.414770 1.414425 5.891802 7.300377 0.000000 5.399532 3.730617 6.211675 6.244916 4.980909 2.455160 6.503086 6.485361 6.970094 6.953234 1.409060 2.837610 7.185683 0.000000 4.290846 3.771905 6.000971 6.610731 4.480568 2.443456 7.084425 7.110263 7.954344 7.977322 2.815335 1.412007 8.369273 2.440004 0.000000 5.364671 4.262667 6.696957 7.021518 5.278727 2.839201 7.372692 7.378612 8.023879 8.029117 2.448826 2.462621 8.335061 1.414854 1.413678 0.000000 2.658145 3.209565 1.105293 2.176431 2.130513 4.513792 2.726523 3.416969 4.114372 4.602294 5.580262 5.093446 4.884093 6.877046 6.488933 7.274984 0.000000 2.705075 3.163740 1.105911 2.174856 2.132949 4.470515 3.425784 2.712327 4.607959 4.105047 5.518353 5.073425 4.882607 6.818617 6.464195 7.232394 1.766487 0.000000 3.218597 1.025211 2.534977 2.296694 2.048276 2.086765 2.818205 2.764891 3.600834 3.559162 2.543656 3.387484 3.918754 3.949793 4.530198 4.767542 3.345315 3.277135 0.000000 4.450711 3.658020 2.756642 2.179590 3.498591 4.825995 1.097002 3.436209 2.177206 3.919587 5.353998 5.811394 3.442803 6.658523 7.026507 7.405575 2.530248 3.750487 3.232436 0.000000 4.561236 3.647614 2.759861 2.179660 3.553617 4.829702 3.436395 1.097047 3.919445 2.177497 5.310740 5.863572 3.442676 6.629213 7.074259 7.417586 3.735158 2.504855 3.150741 4.344107 0.000000 4.900581 2.636717 4.825445 4.447652 4.021689 2.185996 4.623769 4.568024 4.910294 4.857397 1.097894 3.452936 5.023244 2.175692 3.913230 3.442615 5.582174 5.507539 2.299499 4.988573 4.897764 0.000000 2.209857 2.744473 4.322356 5.304975 2.783440 2.174809 5.952734 5.998851 7.089805 7.128751 3.443817 1.091406 7.616929 3.928947 2.189458 3.456911 4.678740 4.681737 3.752414 5.817249 5.902210 4.348902 0.000000 6.657625 5.220917 4.730813 3.454133 5.517170 6.222701 2.176728 3.918104 1.095699 3.439511 6.215514 7.473872 2.180348 7.447333 8.516306 8.519538 4.818314 5.556961 4.397283 2.503064 5.015111 5.450640 7.752151 0.000000 6.731727 5.212675 4.732852 3.454347 5.551836 6.224277 3.918289 2.177148 3.439681 1.095708 6.176584 7.513345 2.180214 7.419297 8.554352 8.528293 5.547580 4.804756 4.336480 5.015263 2.503221 5.365791 7.815227 4.347586 0.000000 7.564174 5.851181 5.466379 3.947933 6.311883 6.821343 3.444099 3.444204 2.182041 2.181738 6.589927 8.204270 1.095557 7.801801 9.194566 9.033629 5.959636 5.958245 4.855366 4.348025 4.347990 5.629556 8.593629 2.514339 2.514272 0.000000 6.432871 4.598106 7.038155 6.884999 5.916483 3.444572 7.040389 7.008532 7.311386 7.280268 2.169646 3.933241 7.428778 1.095652 3.436808 2.182315 7.731379 7.664488 4.631359 7.255076 7.201485 2.496408 5.024547 7.713985 7.661575 7.909719 0.000000 4.721194 4.661498 6.709431 7.473047 5.159419 3.432394 7.981534 8.019939 8.926989 8.961362 3.911250 2.165683 9.383507 3.434719 1.095923 2.177428 7.113718 7.101285 5.500502 7.853284 7.924027 5.009144 2.511371 9.485384 9.542730 10.237185 4.345784 0.000000 6.379644 5.357732 7.789289 8.107541 6.358620 3.934375 8.428399 8.435281 9.031984 9.038172 3.441922 3.453384 9.323994 2.183014 2.183428 1.095177 8.353677 8.311294 5.842317 8.445702 8.459455 4.347728 4.362369 9.485575 9.496051 9.973797 2.519053 2.514051 0.000000 0.9765492 0.2846828 0.2397457 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= 183 183 183 183 183 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7503 NPrTT= 38601 LenC2= 6798 LenP2D= 22653. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 8.74D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 183 183 183 183 183 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -670.088600459166 -670.079683096294 0.008917362873 -670.282474780825 -0.202791684532 -670.291582735871 -0.009107955045 -670.383086899415 -0.091504163544 -670.385957191284 -0.002870291868 -670.386253544124 -0.000296352840 -670.386343810059 -0.000090265935 -670.386355100629 -0.000011290571 -670.386353713938 0.000001386692 -670.386355624477 -0.000001910539 -670.386355634721 -0.000000010244 -670.386355665906 -0.000000031185 -670.386355670751 -0.000000004845 -670.386355670916 -0.000000000165 -670.386355670928 -0.000000000012 -670.386355671 16 6.676205047258e+02 -3.511438527421e+03 1.197611871753e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 402653184 MDV= 251296421 LenX= 251296421 LenY= 251261384 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.87198965e-01 -1.16531097e+00 4.17851717e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.029162596 0.064179873 -0.018279444 0.002950230 0.003857575 0.000398319 -0.009587706 0.007047045 -0.016538908 0.003723559 -0.001015738 -0.008612084 -0.019227465 -0.058785717 0.017505880 -0.018998394 -0.005263439 -0.006127120 0.000105294 -0.003229902 -0.001554914 0.001051593 0.005220046 0.002172301 -0.004314674 -0.011586754 -0.000176416 -0.002020314 0.006875963 0.008613792 -0.001631797 0.000859088 -0.001211043 -0.001412095 0.014572156 -0.008504036 -0.006383971 -0.004700818 0.007287917 0.002719965 -0.009210394 0.006097759 0.006596725 0.004947411 0.000301517 0.010502792 0.000930171 0.003945568 0.000687954 -0.001542997 0.004099906 0.007408137 -0.003583004 0.004251730 -0.001970269 0.002395326 -0.001338456 0.001722208 -0.002220675 -0.005298574 0.001723033 0.004187006 -0.000181556 -0.005345212 -0.005013090 0.000411289 -0.000105104 -0.004069600 0.002128852 -0.001784320 -0.004237065 -0.000189064 -0.001207554 0.002168162 0.003408448 -0.002941293 -0.001984988 0.003379000 0.001175653 -0.003391919 0.002321514 0.002067463 0.002933087 -0.000719413 0.005332966 -0.000336808 0.002407238 0.064179873 0.011657532 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -670.396141505615 -670.396171240685 -0.000029735070 -670.396171138042 0.000000102643 -670.396171375657 -0.000000237615 -670.396171413727 -0.000000038070 -670.396171418773 -0.000000005045 -670.396171418913 -0.000000000141 -670.396171418943 -0.000000000030 -670.396171419 8 6.669232604545e+02 -3.496618078285e+03 1.190533312798e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 402653184 MDV= 251296421 LenX= 251296421 LenY= 251261384 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= 17391 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 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|29 H 1S|2S 1.13251 0.85920 0.97213 0.86366 1.22941 1.04965 1.10091 0.37096 0.34813 0.33394 1.15914 0.83108 0.82357 0.75303 0.98089 1.09883 1.04196 0.17218 0.35959 0.23366 1.17422 0.81410 0.72106 0.72574 0.85346 0.92652 0.92093 0.09148 0.22130 0.20174 1.17440 0.81394 0.75330 0.41356 0.80622 0.90145 0.87534 0.13091 -0.16711 -0.08795 1.17457 0.81414 0.79087 0.27018 0.90273 0.76683 0.79985 0.05220 0.13532 0.11181 1.17440 0.81412 0.76686 0.30655 0.82548 0.85399 0.88857 -0.12844 0.07183 -0.04352 1.17440 0.81405 0.75249 0.54709 0.80238 0.90515 0.90048 0.20738 0.06065 0.21188 1.17440 0.81406 0.75226 0.54679 0.79954 0.92882 0.88012 0.18875 0.21635 0.08293 1.17442 0.81415 0.75638 0.52404 0.79219 0.93100 0.87842 0.17344 0.15409 0.02519 1.17442 0.81415 0.75628 0.52367 0.79517 0.90739 0.89898 0.19545 -0.00438 0.16265 1.17434 0.81412 0.74767 0.55062 0.93084 0.82983 0.86559 0.17160 0.21267 0.14994 1.17436 0.81409 0.75242 0.54917 0.89685 0.82768 0.89868 0.01438 0.21835 0.20269 1.17442 0.81417 0.75534 0.54046 0.80157 0.91072 0.88890 0.21648 0.04013 0.09642 1.17442 0.81416 0.75672 0.51349 0.90842 0.81685 0.87786 -0.04202 0.20408 0.17419 1.17442 0.81412 0.75614 0.53276 0.92905 0.80807 0.86372 0.08200 0.17495 0.07917 1.17441 0.81419 0.75395 0.52783 0.93013 0.81357 0.86356 0.12546 0.16173 0.09008 0.50634 0.24122 0.50655 0.24183 0.49053 0.17155 0.51497 0.24238 0.51510 0.24196 0.51538 0.25999 0.50567 0.18604 0.51537 0.25305 0.51539 0.25288 0.51526 0.25220 0.51608 0.25833 0.51570 0.25796 0.51575 0.25604 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.260495 -0.453923 -0.650547 0.385924 0.181503 0.470147 -0.375954 -0.384011 -0.223316 -0.223781 -0.447238 -0.348683 -0.238606 -0.198177 -0.214414 -0.254904 0.252439 0.251622 0.337916 0.242651 0.242936 0.224625 0.308295 0.231580 0.231726 0.232543 0.225592 0.226342 0.228209 0.00000 -8.96240931e-01 -8.63213842e-01 1.06639460e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2780 -2.1941 2.7105 4.1654 -86.4093 -93.0181 -95.1268 0.0169 1.1383 2.6478 5.1088 -1.5000 -3.6087 0.0169 1.1383 2.6478 45.6883 -8.8234 55.1803 -31.6731 -2.9838 35.8855 -21.4545 -21.5543 21.5950 -6.0572 -4383.3979 -687.3472 -949.2882 -163.2318 -144.2692 -205.1999 214.8490 -55.6795 224.4182 -840.8094 -851.0175 -289.4356 -1.1843 -20.2770 -104.7713 0 -670.3961714 9.159E-9 1.217E-5 3.7982397,-1.1152288,-2.6830109,0.0125988,0.8463054,1.9685387 C01 [X(C14H13N1O1)] -0.8962409 -0.8632138 1.0663946 @ -0.000021299 -0.000010564 0.000001668 0.000012928 -0.000004692 -0.000004154 -0.000069585 -0.000007416 -0.000006927 0.000016248 0.000009582 -0.000017608 0.000056147 0.000007191 0.000021734 -0.000018639 0.000011428 -0.000011804 -0.000006567 -0.000002448 0.000006338 0.000000290 -0.000006548 0.000014437 0.000001109 0.000001384 0.000003255 0.000005468 0.000006378 -0.000004348 0.000019236 -0.000002042 0.000007687 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AuxInfo=1/0/N:13,16,9,10,14,15,7,8,11,12,3,4,6,5,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.1/rA:29O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s1s2s3;s2;s4;s4;s7;s8;s6;s6;s9s10;s11;s12;s14s15;s3;s3;s2;s7;s8;s11;s12;s9;s10;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000225533 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C14H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.15589999999992 0 1 AuxInfo=1/0/N:13,16,9,10,14,15,7,8,11,12,3,4,6,5,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.1/rA:29O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s1s2s3;s2;s4;s4;s7;s8;s6;s6;s9s10;s11;s12;s14s15;s3;s3;s2;s7;s8;s11;s12;s9;s10;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6789.inp" -scrdir="/scratch/" chk=000225533-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 000225533 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000030 0.097990 0.032163 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.585084e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 968.7653223530 186 436 186 56 56 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.15589999999992 AuxInfo=1/0/N:13,16,9,10,14,15,7,8,11,12,3,4,6,5,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.1/rA:29O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s1s2s3;s2;s4;s4;s7;s8;s6;s6;s9s10;s11;s12;s14s15;s3;s3;s2;s7;s8;s11;s12;s9;s10;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.351112 0.000000 2.446503 2.485276 0.000000 3.778180 2.839814 1.518590 0.000000 1.266694 1.388226 1.551819 2.619353 0.000000 3.001861 1.424992 3.871522 4.230038 2.537685 0.000000 4.588630 3.472388 2.555254 1.420941 3.460767 4.723363 0.000000 4.648730 3.465453 2.556947 1.420765 3.491569 4.724661 2.441172 0.000000 5.907708 4.460741 3.857225 2.465072 4.717686 5.570474 1.413149 2.822429 0.000000 5.954900 4.455393 3.858797 2.465366 4.740638 5.571511 2.822604 1.413656 2.445093 0.000000 4.398957 2.429292 4.874701 4.837365 3.765129 1.421815 5.135264 5.109085 5.657469 5.633426 0.000000 2.927172 2.502190 4.604728 5.307677 3.073753 1.420937 5.861954 5.890299 6.843971 6.868308 2.458795 0.000000 6.493503 4.881842 4.370825 2.852384 5.249197 5.952602 2.450663 2.450655 1.414770 1.414424 5.891803 7.300378 0.000000 5.399532 3.730617 6.211675 6.244916 4.980909 2.455160 6.503086 6.485362 6.970094 6.953234 1.409059 2.837610 7.185684 0.000000 4.290846 3.771906 6.000971 6.610731 4.480569 2.443457 7.084426 7.110263 7.954345 7.977323 2.815335 1.412008 8.369274 2.440003 0.000000 5.364671 4.262668 6.696957 7.021518 5.278727 2.839202 7.372693 7.378613 8.023880 8.029118 2.448826 2.462621 8.335062 1.414854 1.413677 0.000000 2.658145 3.209565 1.105293 2.176430 2.130513 4.513791 2.726522 3.416968 4.114372 4.602294 5.580262 5.093445 4.884093 6.877045 6.488933 7.274983 0.000000 2.705075 3.163740 1.105910 2.174856 2.132949 4.470515 3.425783 2.712327 4.607960 4.105047 5.518352 5.073425 4.882608 6.818617 6.464195 7.232394 1.766487 0.000000 3.218597 1.025211 2.534977 2.296694 2.048276 2.086766 2.818205 2.764891 3.600834 3.559162 2.543656 3.387484 3.918755 3.949793 4.530199 4.767542 3.345314 3.277135 0.000000 4.450712 3.658020 2.756643 2.179590 3.498592 4.825995 1.097002 3.436209 2.177206 3.919586 5.353998 5.811395 3.442803 6.658523 7.026507 7.405576 2.530248 3.750487 3.232436 0.000000 4.561236 3.647614 2.759861 2.179660 3.553617 4.829701 3.436394 1.097046 3.919445 2.177497 5.310740 5.863572 3.442676 6.629213 7.074260 7.417587 3.735158 2.504855 3.150741 4.344106 0.000000 4.900581 2.636716 4.825444 4.447652 4.021689 2.185996 4.623769 4.568024 4.910294 4.857397 1.097895 3.452936 5.023244 2.175693 3.913230 3.442616 5.582173 5.507538 2.299498 4.988573 4.897763 0.000000 2.209857 2.744473 4.322355 5.304974 2.783439 2.174809 5.952733 5.998851 7.089805 7.128751 3.443817 1.091406 7.616929 3.928947 2.189458 3.456912 4.678740 4.681736 3.752415 5.817249 5.902210 4.348902 0.000000 6.657624 5.220916 4.730813 3.454132 5.517170 6.222700 2.176727 3.918104 1.095698 3.439511 6.215514 7.473872 2.180348 7.447333 8.516306 8.519538 4.818312 5.556960 4.397283 2.503063 5.015110 5.450640 7.752151 0.000000 6.731727 5.212675 4.732852 3.454348 5.551835 6.224277 3.918289 2.177148 3.439681 1.095708 6.176585 7.513346 2.180214 7.419298 8.554352 8.528294 5.547579 4.804756 4.336480 5.015263 2.503221 5.365791 7.815227 4.347587 0.000000 7.564173 5.851181 5.466379 3.947933 6.311883 6.821343 3.444098 3.444204 2.182040 2.181738 6.589928 8.204270 1.095556 7.801801 9.194566 9.033629 5.959635 5.958244 4.855366 4.348024 4.347990 5.629555 8.593628 2.514339 2.514273 0.000000 6.432871 4.598106 7.038154 6.884998 5.916483 3.444572 7.040388 7.008532 7.311386 7.280268 2.169646 3.933241 7.428778 1.095653 3.436808 2.182316 7.731378 7.664487 4.631359 7.255076 7.201485 2.496408 5.024548 7.713984 7.661575 7.909719 0.000000 4.721194 4.661498 6.709430 7.473047 5.159419 3.432394 7.981534 8.019939 8.926990 8.961362 3.911250 2.165683 9.383508 3.434719 1.095923 2.177428 7.113718 7.101285 5.500503 7.853285 7.924027 5.009144 2.511372 9.485384 9.542731 10.237185 4.345785 0.000000 6.379644 5.357733 7.789289 8.107540 6.358619 3.934375 8.428399 8.435281 9.031984 9.038172 3.441921 3.453384 9.323995 2.183013 2.183428 1.095177 8.353676 8.311293 5.842317 8.445702 8.459455 4.347728 4.362370 9.485574 9.496051 9.973797 2.519053 2.514051 0.000000 C14H13NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.15589999999992 AuxInfo=1/0/N:13,16,9,10,14,15,7,8,11,12,3,4,6,5,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.1/rA:29O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s1s2s3;s2;s4;s4;s7;s8;s6;s6;s9s10;s11;s12;s14s15;s3;s3;s2;s7;s8;s11;s12;s9;s10;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9765493 0.2846828 0.2397457 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= 7503 NPrTT= 38601 LenC2= 6798 LenP2D= 22653. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 8.74D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 183 183 183 183 183 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -670.110464724589 -670.046504652862 0.063960071727 -670.283436198002 -0.236931545140 -670.305255459208 -0.021819261206 -670.390133770449 -0.084878311241 -670.395563826493 -0.005430056044 -670.395988565314 -0.000424738822 -670.396133387051 -0.000144821737 -670.396136187649 -0.000002800598 -670.396166697837 -0.000030510188 -670.396166917056 -0.000000219220 -670.396166919397 -0.000000002341 -670.396167029028 -0.000000109630 -670.396167044282 -0.000000015254 -670.396167045050 -0.000000000769 -670.396167045112 -0.000000000062 -670.396167045131 -0.000000000019 -670.396167045 17 6.669234508424e+02 -3.496618347208e+03 1.190533406967e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626580. IVT= 124936 IEndB= 124936 NGot= 402653184 MDV= 251296113 LenX= 251296113 LenY= 251261076 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= 17391 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154510296. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.09D-15 1.11D-09 XBig12= 3.87D+02 8.76D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.09D-15 1.11D-09 XBig12= 8.82D+01 2.41D+00. 87 vectors produced by pass 2 Test12= 8.09D-15 1.11D-09 XBig12= 3.68D-01 6.74D-02. 87 vectors produced by pass 3 Test12= 8.09D-15 1.11D-09 XBig12= 1.32D-04 9.74D-04. 64 vectors produced by pass 4 Test12= 8.09D-15 1.11D-09 XBig12= 3.57D-08 2.83D-05. 7 vectors produced by pass 5 Test12= 8.09D-15 1.11D-09 XBig12= 3.19D-12 1.80D-07. 3 vectors produced by pass 6 Test12= 8.09D-15 1.11D-09 XBig12= 8.18D-16 2.66D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 422 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 197.704 -10.098 168.233 -0.727 0.786 107.704 318.276 -38.901 363.946 -2.183 3.276 208.786 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1484.300S Sat Dec 9 21:02:17 2017 -18.73773 -14.04306 -10.00877 -9.95467 -9.93277 -9.92194 -9.92176 -9.92100 -9.92094 -9.92067 -9.91866 -9.91010 -9.90891 -9.90483 -9.90277 -9.89826 -0.95200 -0.86463 -0.79433 -0.77034 -0.72339 -0.68919 -0.67968 -0.67562 -0.64484 -0.57765 -0.56087 -0.55761 -0.54539 -0.51193 -0.48889 -0.47691 -0.44221 -0.43218 -0.42978 -0.41139 -0.39374 -0.39251 -0.38873 -0.38616 -0.37524 -0.37300 -0.35178 -0.35071 -0.33523 -0.31878 -0.31822 -0.31632 -0.30760 -0.30289 -0.26662 -0.24339 -0.24240 -0.22607 -0.20187 -0.19674 -0.05749 -0.05601 -0.04774 -0.03732 0.00012 0.06508 0.07413 0.08200 0.09241 0.10522 0.10708 0.11990 0.12579 0.13160 0.13879 0.14039 0.14688 0.14774 0.15763 0.16138 0.16828 0.18393 0.19064 0.20624 0.20934 0.22348 0.22765 0.24466 0.24538 0.26117 0.26435 0.27312 0.28070 0.28627 0.28666 0.30082 0.30964 0.31169 0.31721 0.31877 0.33247 0.34431 0.34560 0.35120 0.35185 0.35825 0.36118 0.37616 0.37755 0.38297 0.38388 0.38978 0.40273 0.40495 0.40963 0.41344 0.42512 0.43131 0.43434 0.43754 0.46510 0.47327 0.47863 0.48706 0.49726 0.51768 0.53758 0.53957 0.59048 0.59681 0.59771 0.61165 0.61892 0.62973 0.63673 0.63959 0.65942 0.67344 0.69980 0.70582 0.71891 0.72395 0.80461 0.81283 0.84868 0.85839 0.88542 0.90010 0.90557 0.91107 0.91686 0.92835 0.95508 0.97163 0.99416 1.01399 1.02106 1.04005 1.05957 1.10404 1.10970 1.12439 1.14434 1.18132 1.21483 1.24400 1.29253 1.29371 1.35141 1.38558 1.42351 1.47854 1.49118 1.69562 22.28215 22.31886 22.44273 22.52825 22.53727 22.54784 22.55843 22.62100 22.63321 22.65367 22.66665 22.67721 22.76143 22.77059 31.51101 41.55393 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.260449 -0.453851 -0.650525 0.385986 0.181420 0.470085 -0.376052 -0.383960 -0.223322 -0.223807 -0.447308 -0.348548 -0.238668 -0.198204 -0.214373 -0.254897 0.252457 0.251645 0.337885 0.242671 0.242930 0.224613 0.308234 0.231588 0.231745 0.232572 0.225598 0.226323 0.228210 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 N C C C C C C C C C C C C C C -0.260449 -0.115966 -0.146423 0.385986 0.181420 0.470085 -0.133381 -0.141029 0.008266 0.007938 -0.222695 -0.040315 -0.006096 0.027394 0.011951 -0.026687 0.00000 9.67624641e-01 -1.32211025e+00 -3.52850028e-02 1.97703853e+02 -1.00979187e+01 1.68232947e+02 -7.27262851e-01 7.85822673e-01 1.07704250e+02 -12.0091 -0.0004 0.0003 0.0007 4.7652 7.4403 9.1527 21.4193 49.0042 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.0267 20.5300 48.9784 64.0200 85.1284 146.7410 213.2696 253.3809 318.3926 320.8080 356.5306 401.6137 408.5347 433.8684 502.4005 522.1393 574.8288 602.3160 615.8098 616.8442 658.3189 686.4792 700.0936 706.1502 762.4865 770.6824 817.4504 846.2463 852.0353 858.2412 917.0663 918.5225 920.6869 933.1700 974.6620 980.3087 985.0116 989.2817 998.9182 1002.2379 1026.4249 1027.0931 1081.2845 1088.4864 1171.8667 1172.6788 1177.9535 1182.7980 1187.3785 1189.8742 1215.9801 1260.8992 1288.3870 1322.7142 1327.5681 1379.5866 1385.3555 1429.9997 1439.3788 1450.0953 1483.0200 1486.0127 1515.8078 1589.4070 1599.5244 1610.6998 1614.1916 1619.8726 3008.4238 3062.8989 3112.3580 3121.1737 3122.0397 3131.4022 3137.1342 3144.1990 3148.6542 3164.3686 3166.3723 3193.5745 3485.0432 3.9168 3.7276 5.3259 5.1657 4.6533 5.3654 4.8857 3.9886 2.2076 6.4459 5.9917 2.8182 2.9275 4.9143 2.9847 4.1690 3.6283 5.5243 6.3205 6.3583 4.8294 1.1747 1.9220 1.7933 1.9341 1.6890 4.6983 1.2665 4.1743 1.2491 2.1834 2.4926 1.4342 2.0781 1.3488 1.3871 6.2018 6.2836 1.3116 1.3054 2.1893 2.1370 1.5963 1.5461 1.0707 1.0865 1.2733 2.2069 1.1387 1.1533 2.3711 2.0782 1.5710 1.4363 1.2701 8.0684 6.7442 2.2862 2.1747 1.1274 2.3198 2.3419 2.0945 5.9794 6.2755 5.4249 5.4929 6.2974 1.0608 1.1001 1.0884 1.0869 1.0878 1.0869 1.0911 1.0935 1.0959 1.0999 1.1015 1.0952 1.0761 0.0001 0.0009 0.0075 0.0125 0.0199 0.0681 0.1309 0.1509 0.1319 0.3909 0.4487 0.2678 0.2879 0.5450 0.4439 0.6697 0.7064 1.1808 1.4122 1.4254 1.2331 0.3262 0.5550 0.5269 0.6625 0.5911 1.8497 0.5344 1.7855 0.5421 1.0819 1.2390 0.7163 1.0662 0.7549 0.7854 3.5453 3.6232 0.7711 0.7726 1.3590 1.3282 1.0997 1.0793 0.8663 0.8803 1.0410 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