Gaussian 09 GINC-KIMIK2069 CBGUSER 000281193 EM64L-G09RevD.01 23-Mar-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 190.13389999999993 0 1 AuxInfo=1/0/N:15,14,11,12,7,9,8,13,4,5,6,10,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.1/rA:26OO1N2C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s4;s3s4;s4;s5;s6;s1s2s5;s7;s9s11;s3s8;s1;s14;s7;s8;s9;s11;s12;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9775.inp" -scrdir="/scratch/" chk=000281193.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 000281193 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 3 3 4 4 4 5 5 6 7 7 8 8 9 9 11 11 12 13 14 14 14 15 15 15 10 14 10 6 13 5 6 7 8 10 9 11 16 13 17 12 18 12 19 20 21 15 22 23 24 25 26 1.3765 1.4658 1.2101 1.3904 1.3277 1.4354 1.4283 1.4293 1.377 1.4924 1.4344 1.372 1.0967 1.4332 1.0927 1.3704 1.0917 1.4269 1.0902 1.09 1.0983 1.5134 1.1047 1.1055 1.0966 1.098 1.1006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 6 5 5 6 4 4 8 3 3 4 4 4 11 5 5 13 6 6 12 1 1 2 7 7 12 9 9 11 3 3 8 1 1 1 15 15 22 14 14 14 24 24 25 1 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 14 14 14 15 15 15 15 15 15 14 13 6 7 7 8 10 10 4 9 9 11 16 16 13 17 17 12 18 18 2 5 5 12 19 19 11 20 20 8 21 21 15 22 23 22 23 23 24 25 26 25 26 26 117.7915 118.4857 117.1459 124.4292 118.4249 119.8111 120.3341 119.8547 122.3605 117.6752 119.9642 120.5083 118.7562 120.7326 119.136 121.3009 119.5617 119.7924 118.0988 122.1087 121.3477 109.5115 129.1383 120.8449 120.5629 118.592 120.4638 120.825 118.7111 123.0583 117.2783 119.6632 109.7093 108.5845 100.5587 112.7798 113.3893 111.0424 111.4816 111.615 111.25 107.7484 107.4112 107.1081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 10 10 10 13 13 6 6 6 6 7 7 5 5 7 7 5 5 6 6 4 4 10 10 4 4 8 8 3 3 4 4 4 4 16 16 5 5 17 17 6 6 18 18 7 7 19 19 1 1 1 22 22 22 23 23 23 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 14 14 14 14 14 14 14 14 14 10 10 14 14 14 6 6 13 13 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 2 5 15 22 23 4 9 8 21 8 10 8 10 3 9 3 9 11 16 11 16 13 17 13 17 1 2 1 2 12 18 12 18 12 19 12 19 3 21 3 21 11 20 11 20 9 20 9 20 24 25 26 24 25 26 24 25 26 -1.5532 178.9695 -78.6376 45.0292 161.6452 -0.1256 179.9909 -0.2543 179.8864 -0.5324 179.5874 179.4258 -0.4544 0.5126 -179.6065 -179.4482 0.4328 179.6638 -0.9578 -0.3785 178.9998 0.1917 179.7524 -179.9275 -0.3668 -163.9428 16.6327 16.177 -163.2474 179.7037 -0.2541 -0.1828 179.8594 0.0723 179.9319 -179.2937 0.5659 0.2223 -179.9216 -179.3461 0.5099 -0.1312 179.9832 179.8249 -0.0607 0.1901 -179.9219 -179.6722 0.2158 -170.6295 -50.0785 69.4987 68.1982 -171.2509 -51.6737 -59.0979 61.453 -178.9697 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 139 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 32733 LenC2= 5814 LenP2D= 19817. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 5.84D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00191 0.00461 0.00685 0.01624 0.01679 0.01690 0.01714 0.01888 0.01934 0.01941 0.01964 0.02037 0.02082 0.02091 0.02102 0.02173 0.02253 0.02280 0.05251 0.05545 0.05724 0.05811 0.06383 0.11657 0.13792 0.14810 0.15719 0.16000 0.16000 0.16004 0.16012 0.16026 0.16074 0.16153 0.21220 0.22002 0.22444 0.22558 0.23836 0.24527 0.24604 0.24996 0.27593 0.28710 0.30829 0.32625 0.33092 0.33203 0.33412 0.33752 0.33875 0.33974 0.34162 0.34337 0.34615 0.34770 0.34830 0.34837 0.37207 0.38279 0.38890 0.39430 0.40579 0.41677 0.45069 0.48278 0.48567 0.50110 0.51191 0.53607 0.57121 0.89813 RFO step: Lambda=-4.73405478D-08. 1 2 3 0.00151543 0.00000158 0.00000000 0.00000125 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2.64396 2.82607 2.37649 2.62737 2.54469 2.73942 2.75351 2.71251 2.65480 2.83553 2.70615 2.64161 2.06302 2.69388 2.06279 2.63590 2.06755 2.70319 2.07066 2.07000 2.07138 2.89372 2.08619 2.08180 2.08978 2.08555 2.08372 2.03085 2.05036 2.03798 2.18340 2.06180 2.07003 2.13420 2.07895 2.15348 2.03740 2.09231 2.10325 2.07289 2.10704 2.09569 2.09030 2.09719 2.10311 2.04463 2.13545 2.12908 1.94376 2.21033 2.11446 2.08411 2.08462 2.09143 2.09988 2.09187 2.15883 2.02971 2.09465 1.93374 1.89386 1.80456 1.94322 1.95751 1.92542 1.91258 1.93674 1.93471 1.88839 1.88750 1.90266 -0.02290 3.12410 -1.48264 0.65575 2.70020 0.00003 -3.14123 -0.00063 3.14118 -0.00075 3.13891 3.14001 -0.00352 0.00065 -3.14129 -3.14017 0.00108 3.14151 0.00080 -0.00093 3.14155 0.00022 -3.14053 -3.13949 0.00295 3.12107 -0.01481 -0.02247 3.12484 3.14086 -0.00058 -0.00041 3.14134 0.00011 -3.14152 3.14079 -0.00083 0.00051 -3.14130 3.14126 -0.00056 -0.00043 -3.14150 3.14100 -0.00007 0.00059 -3.14152 -3.14096 0.00011 -3.05315 -0.96880 1.14805 1.12062 -3.07821 -0.96136 -1.04650 1.03786 -3.12848 0.00003 0.00002 0.00003 0.00000 0.00002 0.00000 0.00000 -0.00003 -0.00001 -0.00008 -0.00001 0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00000 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00004 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00008 0.00005 0.00008 0.00004 0.00005 -0.00004 0.00003 -0.00009 0.00001 -0.00025 -0.00004 0.00001 0.00000 -0.00006 0.00001 0.00000 0.00000 -0.00012 0.00000 -0.00003 0.00001 0.00003 -0.00003 0.00004 0.00000 -0.00005 -0.00011 0.00000 -0.00002 -0.00003 0.00003 0.00000 0.00002 0.00011 -0.00013 0.00002 0.00001 -0.00003 0.00001 0.00007 -0.00008 0.00002 -0.00004 0.00002 0.00001 0.00003 -0.00004 -0.00015 0.00010 0.00005 0.00000 -0.00009 0.00009 0.00000 -0.00008 0.00007 -0.00001 -0.00007 0.00008 0.00011 -0.00009 -0.00005 0.00002 -0.00004 0.00005 -0.00026 -0.00003 -0.00001 -0.00004 0.00019 0.00016 -0.00005 -0.00009 0.00051 0.00055 0.00053 -0.00015 -0.00017 0.00005 -0.00004 0.00003 -0.00004 0.00017 0.00011 0.00011 0.00013 -0.00002 0.00000 -0.00020 -0.00019 -0.00005 -0.00004 -0.00012 -0.00013 -0.00006 -0.00007 0.00054 0.00050 0.00048 0.00044 0.00008 0.00005 0.00006 0.00003 0.00005 0.00011 0.00004 0.00010 0.00008 0.00018 0.00009 0.00019 -0.00006 -0.00008 -0.00004 -0.00005 0.00001 0.00002 -0.00005 -0.00004 0.00028 0.00004 0.00022 0.00031 0.00007 0.00025 0.00026 0.00002 0.00020 0.00003 0.00000 -0.00002 -0.00002 0.00000 0.00001 -0.00003 -0.00002 -0.00002 -0.00007 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00003 -0.00004 0.00000 0.00003 0.00002 -0.00001 0.00002 0.00002 -0.00003 0.00000 0.00000 -0.00005 0.00004 -0.00003 0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00006 -0.00005 0.00007 -0.00009 0.00002 -0.00002 0.00000 0.00003 0.00001 -0.00004 0.00003 0.00000 0.00000 0.00000 0.00021 0.00014 -0.00023 -0.00001 -0.00010 -0.00001 0.00004 -0.00005 0.00008 -0.00006 -0.00002 0.00000 0.00001 0.00014 0.00067 0.00089 0.00082 0.00014 0.00017 -0.00023 0.00022 -0.00006 0.00019 -0.00017 0.00008 0.00000 -0.00003 0.00010 0.00008 0.00010 -0.00018 -0.00002 -0.00029 -0.00002 -0.00005 -0.00026 -0.00029 0.00068 0.00082 0.00093 0.00107 -0.00012 -0.00003 -0.00010 0.00000 -0.00003 -0.00014 0.00025 0.00014 0.00017 -0.00029 0.00021 -0.00026 0.00006 0.00009 -0.00005 -0.00001 0.00001 -0.00002 0.00012 0.00009 0.00067 0.00059 0.00062 0.00035 0.00028 0.00031 0.00045 0.00038 0.00040 0.00011 0.00005 0.00007 0.00002 0.00004 -0.00003 -0.00001 -0.00012 -0.00001 -0.00032 -0.00005 0.00004 0.00001 -0.00006 0.00002 0.00001 -0.00001 -0.00011 -0.00002 -0.00001 0.00000 0.00005 0.00000 0.00000 0.00000 -0.00002 -0.00009 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00006 -0.00009 -0.00002 0.00003 -0.00001 0.00002 0.00009 -0.00011 0.00000 -0.00004 0.00004 0.00000 0.00009 -0.00009 -0.00008 0.00001 0.00007 -0.00002 -0.00010 0.00011 0.00001 -0.00012 0.00011 0.00000 -0.00007 0.00008 0.00032 0.00004 -0.00028 0.00001 -0.00014 0.00003 -0.00022 -0.00008 0.00007 -0.00010 0.00017 0.00017 -0.00005 0.00005 0.00118 0.00143 0.00135 -0.00001 0.00000 -0.00018 0.00018 -0.00003 0.00015 0.00000 0.00018 0.00011 0.00010 0.00008 0.00008 -0.00010 -0.00036 -0.00007 -0.00033 -0.00014 -0.00018 -0.00032 -0.00036 0.00122 0.00132 0.00140 0.00151 -0.00005 0.00002 -0.00004 0.00003 0.00002 -0.00003 0.00029 0.00024 0.00026 -0.00011 0.00030 -0.00007 -0.00001 0.00001 -0.00008 -0.00006 0.00002 0.00000 0.00007 0.00005 0.00094 0.00063 0.00083 0.00066 0.00035 0.00055 0.00071 0.00040 0.00060 2.64408 2.82612 2.37656 2.62739 2.54473 2.73940 2.75350 2.71240 2.65479 2.83521 2.70610 2.64165 2.06303 2.69382 2.06280 2.63591 2.06754 2.70307 2.07064 2.06999 2.07138 2.89376 2.08620 2.08180 2.08978 2.08553 2.08363 2.03084 2.05036 2.03797 2.18341 2.06181 2.07006 2.13427 2.07886 2.15346 2.03742 2.09230 2.10327 2.07298 2.10693 2.09569 2.09027 2.09723 2.10311 2.04472 2.13536 2.12900 1.94377 2.21040 2.11444 2.08401 2.08473 2.09144 2.09976 2.09198 2.15883 2.02963 2.09472 1.93406 1.89390 1.80428 1.94323 1.95737 1.92546 1.91236 1.93666 1.93478 1.88829 1.88766 1.90283 -0.02294 3.12415 -1.48146 0.65718 2.70155 0.00002 -3.14123 -0.00081 3.14135 -0.00078 3.13906 3.14001 -0.00334 0.00076 -3.14118 -3.14008 0.00116 3.14141 0.00044 -0.00100 3.14122 0.00008 -3.14071 -3.13981 0.00258 3.12229 -0.01349 -0.02107 3.12635 3.14081 -0.00055 -0.00045 3.14137 0.00013 -3.14155 3.14109 -0.00059 0.00077 -3.14141 3.14156 -0.00063 -0.00044 -3.14149 3.14092 -0.00014 0.00061 -3.14152 -3.14090 0.00016 -3.05221 -0.96817 1.14888 1.12128 -3.07786 -0.96081 -1.04579 1.03826 -3.12788 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000013 0.006895 0.001515 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.976497e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 3 3 4 4 4 5 5 6 7 7 8 8 9 9 11 11 12 13 14 14 14 15 15 15 10 14 10 6 13 5 6 7 8 10 9 11 16 13 17 12 18 12 19 20 21 15 22 23 24 25 26 1.3991 1.4955 1.2576 1.3903 1.3466 1.4496 1.4571 1.4354 1.4049 1.5005 1.432 1.3979 1.0917 1.4255 1.0916 1.3949 1.0941 1.4305 1.0957 1.0954 1.0961 1.5313 1.104 1.1016 1.1059 1.1036 1.1027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 6 5 5 6 4 4 8 3 3 4 4 4 11 5 5 13 6 6 12 1 1 2 7 7 12 9 9 11 3 3 8 1 1 1 15 15 22 14 14 14 24 24 25 1 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 14 14 14 15 15 15 15 15 15 14 13 6 7 7 8 10 10 4 9 9 11 16 16 13 17 17 12 18 18 2 5 5 12 19 19 11 20 20 8 21 21 15 22 23 22 23 23 24 25 26 25 26 26 116.3591 117.4769 116.7674 125.0999 118.1327 118.6042 122.2809 119.1149 123.3853 116.7342 119.8805 120.5076 118.7679 120.7245 120.0742 119.7656 120.1602 120.4993 117.1485 122.3523 121.9873 111.3691 126.6428 121.1496 119.4104 119.4399 119.8303 120.3141 119.8555 123.692 116.2937 120.0143 110.7954 108.5101 103.3937 111.3381 112.1573 110.3186 109.5825 110.9672 110.8507 108.1968 108.1457 109.0147 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 10 10 10 13 13 6 6 6 6 7 7 5 5 7 7 5 5 6 6 4 4 10 10 4 4 8 8 3 3 4 4 4 4 16 16 5 5 17 17 6 6 18 18 7 7 19 19 1 1 1 22 22 22 23 23 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 14 14 14 14 14 14 14 14 10 10 14 14 14 6 6 13 13 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 2 5 15 22 23 4 9 8 21 8 10 8 10 3 9 3 9 11 16 11 16 13 17 13 17 1 2 1 2 12 18 12 18 12 19 12 19 3 21 3 21 11 20 11 20 9 20 9 20 24 25 26 24 25 26 24 25 -1.312 178.9978 -84.9491 37.5716 154.7101 0.0018 -179.9791 -0.0362 179.9762 -0.0428 179.8461 179.9094 -0.2017 0.0372 -179.9824 -179.9184 0.062 179.9951 0.046 -0.0533 179.9976 0.0127 -179.9388 -179.8797 0.1688 178.8241 -0.8484 -1.2876 179.0399 179.9581 -0.033 -0.0236 179.9854 0.0062 -179.9958 179.9542 -0.0477 0.0294 -179.9833 179.9808 -0.032 -0.0247 -179.9947 179.9659 -0.0041 0.0341 -179.9958 -179.9639 0.0062 -174.9329 -55.5082 65.7784 64.2069 -176.3684 -55.0818 -59.9598 59.4649 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 190.13389999999993 AuxInfo=1/0/N:15,14,11,12,7,9,8,13,4,5,6,10,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.1/rA:26OO1N2C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s4;s3s4;s4;s5;s6;s1s2s5;s7;s9s11;s3s8;s1;s14;s7;s8;s9;s11;s12;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.256550 0.000000 4.939826 5.180989 0.000000 3.670703 3.012394 2.469652 0.000000 2.343981 2.443629 2.829275 1.435360 0.000000 4.769462 4.423545 1.390442 1.428267 2.443549 0.000000 4.322971 2.890883 3.748390 1.429254 2.534325 2.454813 0.000000 2.662800 3.620419 2.427437 2.433460 1.377034 2.772669 3.769298 0.000000 6.084029 5.400836 2.417365 2.478725 3.766678 1.434433 2.825092 4.206877 0.000000 1.376487 1.210068 4.321499 2.539939 1.492410 3.823401 2.999175 2.483864 5.017628 0.000000 5.685737 4.196254 4.196195 2.432275 3.771637 2.806599 1.371959 4.864164 2.428332 4.370617 0.000000 6.450427 5.304630 3.672000 2.829118 4.262383 2.426756 2.434250 5.044560 1.370437 5.224565 1.426859 0.000000 4.087160 4.849548 1.327651 2.788404 2.423201 2.335994 4.214389 1.433157 3.629830 3.797714 4.995962 4.761105 0.000000 1.465788 2.702470 6.398692 4.941910 3.721984 6.148159 5.327151 4.119332 7.403591 2.434074 6.685971 7.620886 5.544978 0.000000 2.436213 3.150147 7.018153 5.391073 4.378190 6.633023 5.560149 4.938135 7.772931 3.111727 6.834852 7.850716 6.295507 1.513394 0.000000 3.986381 2.139178 4.641186 2.180302 2.777379 3.445204 1.096712 4.142422 3.921747 2.649442 2.150090 3.434489 4.883378 4.736833 4.880219 0.000000 2.323841 3.899994 3.395259 3.437318 2.157268 3.864258 4.683327 1.092734 5.297973 2.711771 5.862673 6.123520 2.189354 3.656884 4.618876 4.884753 0.000000 6.938085 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.80535 -18.76927 -14.00496 -10.03707 -9.96167 -9.94710 -9.94347 -9.94185 -9.93187 -9.92371 -9.91255 -9.91200 -9.90885 -9.90623 -9.89453 -1.03719 -0.95409 -0.87919 -0.78579 -0.76203 -0.70957 -0.69312 -0.68092 -0.62623 -0.58947 -0.58054 -0.56001 -0.51131 -0.48531 -0.47454 -0.47205 -0.43326 -0.42674 -0.42366 -0.40755 -0.40152 -0.38892 -0.38365 -0.37918 -0.37394 -0.36487 -0.35282 -0.32881 -0.32050 -0.31519 -0.31494 -0.29987 -0.28301 -0.26536 -0.24068 -0.23910 -0.21936 -0.20521 -0.10720 -0.05513 -0.04385 -0.00056 0.04677 0.05919 0.09129 0.10385 0.10515 0.11427 0.13281 0.13586 0.14408 0.14586 0.15062 0.15465 0.15826 0.17117 0.17815 0.19362 0.20095 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-0.02917 -0.01735 0.04971 -0.13540 0.06432 0.01075 -0.00543 -0.02346 0.01801 0.00362 0.01846 0.02215 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 1.13233 0.85934 0.94599 0.88675 0.98901 1.20969 1.24599 0.15881 0.38937 0.45846 1.13243 0.85923 0.96948 0.84883 1.30473 1.07988 1.03335 0.42018 0.22554 0.35499 1.15976 0.83028 0.89031 0.74678 1.13538 0.97307 0.81552 0.19126 -0.01269 0.27445 1.17430 0.81372 0.75356 0.45002 0.91405 0.93212 0.77953 -0.15892 -0.12042 0.20444 1.17430 0.81380 0.75541 0.44004 0.89919 0.93751 0.78938 -0.08559 -0.10808 0.22051 1.17436 0.81380 0.76333 0.40491 0.94015 0.86369 0.78392 0.02456 0.08391 0.22070 1.17434 0.81396 0.75274 0.56228 0.96835 0.91155 0.75350 0.12137 0.07352 0.22366 1.17436 0.81395 0.75400 0.56853 0.94998 0.93426 0.73910 0.10812 0.01212 0.21566 1.17438 0.81399 0.75679 0.53129 0.92995 0.93704 0.75393 0.16381 0.02772 0.22092 1.17451 0.81374 0.80168 0.22117 0.88876 0.84496 0.75919 0.06556 0.09642 0.14153 1.17439 0.81407 0.75507 0.53551 0.92212 0.94621 0.75051 -0.04002 0.16120 0.23660 1.17439 0.81411 0.75666 0.52836 0.93405 0.93337 0.75235 0.09037 -0.00209 0.23376 1.17440 0.81413 0.76835 0.50311 0.88468 0.95463 0.75338 0.14712 0.16674 0.22091 1.17442 0.81419 0.75314 0.59195 0.68730 0.94559 0.95322 0.06292 0.15018 0.12232 1.17419 0.81439 0.72780 0.67022 0.93181 0.91706 0.88727 0.22384 0.19278 0.14635 0.50678 0.20071 0.50965 0.22030 0.51274 0.22263 0.51805 0.24726 0.51810 0.24592 0.51558 0.24229 0.51097 0.25983 0.51509 0.26465 0.51057 0.26391 0.51006 0.25836 0.50900 0.23480 2.2748 -0.2352 0.5163 2.3445 -73.8136 -82.5952 -90.0552 9.3333 2.3855 -1.5211 8.3410 -0.4405 -7.9005 9.3333 2.3855 -1.5211 24.8247 29.7486 -21.9640 -13.5861 -13.6293 -1.8110 1.5671 12.4641 -6.2939 -4.5083 -2925.2831 -1006.0190 -204.4037 34.9733 -62.1087 9.1512 -25.6592 -77.8128 -42.3843 -753.2899 -615.3044 -240.9444 -29.5627 -12.9526 -27.0071 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 0 190.13389999999993 AuxInfo=1/0/N:15,14,11,12,7,9,8,13,4,5,6,10,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.1/rA:26OO1N2C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s4;s3s4;s4;s5;s6;s1s2s5;s7;s9s11;s3s8;s1;s14;s7;s8;s9;s11;s12;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.324481 0.000000 5.020603 5.253552 0.000000 3.761153 3.033050 2.507131 0.000000 2.395614 2.466868 2.878119 1.449641 0.000000 4.861966 4.476284 1.390346 1.457092 2.475313 0.000000 4.453291 2.914405 3.780619 1.435401 2.560231 2.481099 0.000000 2.695066 3.689590 2.444425 2.454609 1.404861 2.779278 3.805998 0.000000 6.187927 5.448958 2.403144 2.500578 3.795086 1.432031 2.847435 4.210883 0.000000 1.399124 1.257585 4.377390 2.583865 1.500499 3.880021 3.077818 2.505289 5.081257 0.000000 5.843700 4.247905 4.221706 2.460014 3.819151 2.833224 1.397879 4.910703 2.444774 4.474517 0.000000 6.596941 5.362834 3.690338 2.866534 4.313409 2.454363 2.463534 5.083164 1.394860 5.320930 1.430465 0.000000 4.119639 4.910961 1.346591 2.813525 2.452139 2.339664 4.244223 1.425542 3.629389 3.820113 5.030414 4.792112 0.000000 1.495492 2.743091 6.503663 5.033676 3.782045 6.254166 5.452062 4.188562 7.519462 2.460093 6.843470 7.772187 5.611794 0.000000 2.491467 3.307179 7.159134 5.654978 4.496944 6.876900 5.973963 4.927146 8.093397 3.222175 7.320794 8.286911 6.303015 1.531288 0.000000 4.132590 2.162696 4.676846 2.181859 2.803720 3.469470 1.091706 4.190776 3.939138 2.742567 2.169161 3.455923 4.918354 4.875282 5.346132 0.000000 2.296654 3.958927 3.415350 3.450135 2.165137 3.870078 4.713537 1.091579 5.301160 2.701413 5.906203 6.160042 2.187998 3.691946 4.454545 4.928313 0.000000 7.024167 6.479674 2.570741 3.473408 4.637494 2.162777 3.940927 4.792677 1.094099 6.014339 3.454620 2.185407 3.913631 8.412823 8.993696 5.032603 5.853971 0.000000 6.528176 4.654352 5.317055 3.449890 4.713024 3.928934 2.158485 5.899726 3.431491 5.130829 1.095743 2.188080 6.107459 7.365495 7.776525 2.493773 6.852204 4.359110 0.000000 7.684570 6.362469 4.567231 3.961799 5.408783 3.450141 3.448283 6.148462 2.165165 6.393305 2.192305 1.095397 5.758043 8.835801 9.324173 4.352040 7.231551 2.533319 2.514343 0.000000 4.739198 5.855953 2.079060 3.909589 3.443479 3.321228 5.339412 2.190187 4.481412 4.694184 6.086945 5.737718 1.096128 6.190025 6.869289 6.005481 2.522279 4.557804 7.172073 6.643861 0.000000 2.122149 2.424203 6.851053 5.092272 4.027558 6.418083 5.261444 4.695702 7.578819 2.583432 6.610424 7.664044 6.104933 1.103967 2.189481 4.538265 4.378011 8.536107 7.007143 8.689327 6.790693 0.000000 2.052648 3.736739 6.949785 5.766982 4.422637 6.876034 6.326826 4.544415 8.202351 3.282601 7.721094 8.568567 5.921289 1.101641 2.197933 5.823433 3.836008 9.032880 8.296345 9.646159 6.340980 1.810240 0.000000 3.443975 4.115888 8.245605 6.682537 5.545221 7.942096 6.903894 5.985751 9.139863 4.199946 8.235305 9.270752 7.374108 2.168619 1.105863 6.183489 5.460099 10.060856 8.609269 10.292710 7.914186 2.552902 2.536265 0.000000 2.724412 3.989006 7.035537 5.863631 4.634346 6.933373 6.378230 4.792432 8.202895 3.617730 7.714086 8.543026 6.082777 2.184558 1.103627 5.899882 4.199238 9.020945 8.268649 9.592346 6.516073 3.107041 2.553057 1.789743 0.000000 2.803554 2.840462 6.989957 5.256093 4.308825 6.534581 5.377359 4.980201 7.636187 3.042341 6.656945 7.692135 6.308325 2.182355 1.102657 4.686532 4.734522 8.580202 7.026449 8.686197 6.997029 2.512753 3.110850 1.788380 1.796333 0.000000 1.2218231 0.3736487 0.2946920 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 169 169 169 169 169 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 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= 6328 NPrTT= 32733 LenC2= 5780 LenP2D= 19645. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.17D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 168 168 168 168 168 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -667.975148654958 -668.052871489380 -0.077722834423 -668.101747213398 -0.048875724018 -667.735447179322 0.366300034076 -668.182663423014 -0.447216243693 -668.214207716612 -0.031544293598 -668.215768630810 -0.001560914198 -668.215832561815 -0.000063931005 -668.215857026888 -0.000024465073 -668.215860011908 -0.000002985020 -668.215736537124 0.000123474784 -668.215736839240 -0.000000302115 -668.215736757386 0.000000081854 -668.215736887066 -0.000000129680 -668.215736894224 -0.000000007158 -668.215736894561 -0.000000000337 -668.215736894653 -0.000000000092 -668.215736894645 0.000000000007 -668.215736895 18 6.656344140612e+02 -3.410372882929e+03 1.150352948765e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 402653184 MDV= 291858886 LenX= 291858886 LenY= 291828861 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.94960002e-01 -9.25319605e-02 2.03146679e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.002289696 0.018654737 0.006195256 0.008048529 -0.065681137 -0.025630615 -0.017786483 -0.003739363 0.001220128 0.003829682 -0.005758410 -0.002711473 0.003746119 -0.018946221 -0.002986940 -0.011880859 0.008866078 0.002009038 0.021688241 -0.000086421 -0.001100788 -0.003860771 0.023483999 0.003807628 0.001351245 0.020170504 0.002449680 -0.010673115 0.053223927 0.018207216 -0.015091701 -0.009104036 0.000396405 -0.003612268 -0.018927328 -0.002139801 0.014446861 0.005848978 -0.000707321 0.005067525 0.008508662 -0.004441415 0.001479856 -0.009305692 0.006280748 -0.003370558 0.001429314 0.000149057 -0.000228440 -0.001694206 -0.000242508 -0.000341753 0.002099890 0.000313228 0.001113551 -0.003569034 -0.000519549 -0.003907469 -0.001006701 0.000197175 -0.000738671 -0.001119401 -0.000179213 0.002688580 -0.000746216 0.000739935 0.005407033 -0.005421130 -0.000868163 0.005884888 -0.000245866 -0.000982244 -0.000231214 0.004499218 0.002453679 -0.000739109 -0.001434145 -0.001909142 0.065681137 0.012674899 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -668.224715179616 -668.224761954329 -0.000046774714 -668.224761990489 -0.000000036159 -668.224762131475 -0.000000140986 -668.224762396852 -0.000000265377 -668.224762407727 -0.000000010875 -668.224762408410 -0.000000000683 -668.224762408473 -0.000000000063 -668.224762408498 -0.000000000025 -668.224762408 9 6.649745753230e+02 -3.384705100535e+03 1.137955741036e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 402653184 MDV= 291858886 LenX= 291858886 LenY= 291828861 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= 14878 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.811928 -18.769495 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3.183819 3.120719 3.691397 5.002205 5.306920 57.413058 57.407000 57.406988 57.405745 57.398582 57.406504 57.381784 57.402058 57.399447 57.398935 57.393031 57.378629 80.068675 105.848476 105.839620 6.649745753230D+02 PT1736.300S 2018-03-23T22:02:15.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O N C C C C C C C C C C C C H H H H H H H H H H H -0.275721 -0.228640 -0.004114 0.257613 0.163523 -0.073333 -0.355261 -0.270100 -0.309825 0.192466 -0.255655 -0.215329 -0.387456 -0.255242 -0.685698 0.292508 0.270058 0.264633 0.234693 0.235977 0.242131 0.229208 0.220260 0.225517 0.231581 0.256206 0.00000 -9.95035 -9.94866 -9.94514 -9.93764 -9.92701 -9.91739 -9.91688 -9.91219 -9.90949 -9.89920 -1.01468 -0.93677 -0.87498 -0.77937 -0.75704 -0.70596 -0.69099 -0.67764 -0.62413 -0.58725 -0.57731 -0.55745 -0.51180 -0.48357 -0.47284 -0.46910 -0.43082 -0.42536 -0.41714 -0.40406 -0.40026 -0.38696 -0.38054 -0.37782 -0.37205 -0.36127 -0.34991 -0.33188 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 1.13239 0.85929 0.94879 0.90288 0.97700 1.18648 1.25239 0.17451 0.37999 0.47438 1.13252 0.85916 0.97285 0.86890 1.30665 1.05206 1.01994 0.44258 0.22538 0.38389 1.15982 0.83022 0.89366 0.76324 1.12073 0.97189 0.81176 0.18481 0.00909 0.27040 1.17435 0.81376 0.75225 0.47465 0.90207 0.92343 0.77518 -0.16570 -0.12371 0.20101 1.17435 0.81384 0.75293 0.47554 0.89047 0.92374 0.78627 -0.10201 -0.09502 0.22339 1.17439 0.81382 0.76357 0.41591 0.93515 0.85979 0.78019 0.02059 0.08581 0.22084 1.17437 0.81398 0.75324 0.57791 0.96279 0.90614 0.74809 0.11510 0.08587 0.22630 1.17438 0.81396 0.75495 0.56928 0.95405 0.92085 0.73731 0.10977 0.01687 0.21670 1.17441 0.81400 0.75685 0.54555 0.92816 0.92868 0.75043 0.15421 0.03001 0.22078 1.17461 0.81377 0.80061 0.26185 0.87095 0.83836 0.73616 0.05914 0.07484 0.16648 1.17442 0.81409 0.75569 0.54342 0.91569 0.93763 0.74639 -0.04237 0.15764 0.24081 1.17442 0.81414 0.75638 0.54085 0.93358 0.91913 0.75007 0.09226 0.00766 0.23522 1.17441 0.81413 0.76835 0.50312 0.88007 0.95099 0.75580 0.14014 0.16564 0.22278 1.17445 0.81419 0.75171 0.60464 0.68585 0.94932 0.93588 0.06196 0.16528 0.11380 1.17423 0.81440 0.72784 0.67493 0.91989 0.92924 0.86951 0.20788 0.21823 0.12852 0.50750 0.19280 0.50974 0.21740 0.51156 0.22492 0.51538 0.25325 0.51522 0.25085 0.51599 0.24078 0.51009 0.25407 0.51588 0.25949 0.50688 0.27319 0.50848 0.26373 0.50822 0.23996 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 O O N C C C C C C C C C C C C H H H H H H H H H H H -0.288100 -0.263933 -0.015603 0.272699 0.156486 -0.070064 -0.363806 -0.268118 -0.303095 0.203227 -0.243425 -0.223708 -0.375451 -0.257066 -0.664673 0.299699 0.272863 0.263515 0.231370 0.233926 0.243237 0.235841 0.224636 0.219930 0.227792 0.251821 0.00000 8.88704195e-01 -2.23335768e-02 6.22294447e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2589 -0.0568 0.1582 2.2651 -71.8162 -84.1748 -89.6020 9.5755 2.2674 0.7433 10.0482 -2.3105 -7.7377 9.5755 2.2674 0.7433 35.3292 37.8343 -27.6527 -15.0859 -12.4245 -10.2891 5.0493 13.9085 -9.4068 -3.1079 -3051.7007 -1002.3118 -215.6752 14.6907 -93.7723 -2.3123 -44.5013 -116.0133 -76.3382 -789.1312 -652.2836 -231.0684 -27.6356 -21.0445 -33.0330 0 -668.2247624 5.899E-9 2.345E-5 7.4705612,-1.7177998,-5.7527614,7.1191348,1.6857486,0.5525951 C01 [X(C12H11N1O2)] 0.8887042 -0.0223336 0.0622294 @ 0.000012114 0.000033349 -0.000021790 0.000019728 -0.000031593 -0.000007934 -0.000012621 -0.000009121 0.000004207 0.000001805 -0.000027812 -0.000000688 0.000058441 -0.000039882 -0.000001451 -0.000011731 -0.000008186 -0.000005762 0.000004400 0.000045121 0.000018691 -0.000023961 0.000001645 -0.000000582 0.000014138 0.000010015 0.000004976 -0.000114519 0.000066491 0.000013866 -0.000048449 0.000010260 0.000001106 0.000035951 -0.000019534 -0.000009086 0.000053425 0.000002998 -0.000018604 0.000010120 -0.000028594 0.000009094 -0.000006479 -0.000037099 0.000025170 -0.000006553 -0.000005469 -0.000010260 0.000009602 -0.000003521 0.000006228 -0.000004670 -0.000008212 -0.000003675 0.000010635 0.000006881 -0.000000379 -0.000003538 0.000015269 0.000001715 -0.000007231 -0.000001903 0.000006825 0.000000396 -0.000000613 0.000001552 -0.000008718 0.000007973 0.000012740 0.000001243 0.000013189 -0.000005485 0.000006886 -0.000001951 -0.000009020 0.000009586 0.000010300 -0.000011452 190.13389999999993 AuxInfo=1/0/N:15,14,11,12,7,9,8,13,4,5,6,10,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.1/rA:26OO1N2C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s4;s3s4;s4;s5;s6;s1s2s5;s7;s9s11;s3s8;s1;s14;s7;s8;s9;s11;s12;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000281193 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C12H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13389999999993 0 1 AuxInfo=1/0/N:15,14,11,12,7,9,8,13,4,5,6,10,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.1/rA:26OO1N2C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s4;s3s4;s4;s5;s6;s1s2s5;s7;s9s11;s3s8;s1;s14;s7;s8;s9;s11;s12;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10422.inp" -scrdir="/scratch/" chk=000281193-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 000281193 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000168 0.000055 0.101656 0.031697 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.047772e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 913.5500130648 172 404 172 53 53 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13389999999993 AuxInfo=1/0/N:15,14,11,12,7,9,8,13,4,5,6,10,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.1/rA:26OO1N2C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s4;s3s4;s4;s5;s6;s1s2s5;s7;s9s11;s3s8;s1;s14;s7;s8;s9;s11;s12;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.324481 0.000000 5.020603 5.253552 0.000000 3.761153 3.033050 2.507131 0.000000 2.395615 2.466867 2.878119 1.449640 0.000000 4.861967 4.476285 1.390346 1.457093 2.475314 0.000000 4.453292 2.914405 3.780619 1.435401 2.560232 2.481099 0.000000 2.695066 3.689590 2.444425 2.454609 1.404862 2.779278 3.805998 0.000000 6.187927 5.448958 2.403144 2.500578 3.795086 1.432030 2.847435 4.210882 0.000000 1.399124 1.257585 4.377389 2.583865 1.500498 3.880021 3.077819 2.505289 5.081256 0.000000 5.843700 4.247904 4.221705 2.460013 3.819150 2.833224 1.397879 4.910703 2.444773 4.474517 0.000000 6.596941 5.362834 3.690338 2.866534 4.313409 2.454363 2.463534 5.083164 1.394860 5.320930 1.430465 0.000000 4.119640 4.910961 1.346591 2.813525 2.452139 2.339664 4.244224 1.425542 3.629389 3.820113 5.030413 4.792112 0.000000 1.495492 2.743091 6.503663 5.033675 3.782045 6.254167 5.452062 4.188563 7.519462 2.460093 6.843469 7.772188 5.611794 0.000000 2.491467 3.307180 7.159134 5.654978 4.496944 6.876901 5.973964 4.927147 8.093397 3.222175 7.320794 8.286912 6.303015 1.531289 0.000000 4.132591 2.162696 4.676847 2.181860 2.803720 3.469471 1.091706 4.190777 3.939138 2.742568 2.169161 3.455923 4.918354 4.875282 5.346132 0.000000 2.296654 3.958927 3.415350 3.450135 2.165137 3.870078 4.713537 1.091579 5.301160 2.701413 5.906202 6.160042 2.187998 3.691947 4.454545 4.928313 0.000000 7.024167 6.479673 2.570741 3.473408 4.637494 2.162776 3.940927 4.792676 1.094099 6.014339 3.454620 2.185407 3.913630 8.412823 8.993696 5.032603 5.853970 0.000000 6.528177 4.654352 5.317055 3.449891 4.713025 3.928934 2.158485 5.899727 3.431491 5.130830 1.095744 2.188081 6.107459 7.365495 7.776526 2.493774 6.852204 4.359111 0.000000 7.684571 6.362469 4.567232 3.961799 5.408783 3.450141 3.448283 6.148462 2.165165 6.393305 2.192305 1.095397 5.758043 8.835801 9.324174 4.352041 7.231551 2.533319 2.514343 0.000000 4.739199 5.855953 2.079060 3.909588 3.443480 3.321228 5.339412 2.190187 4.481411 4.694183 6.086945 5.737718 1.096128 6.190025 6.869289 6.005481 2.522279 4.557803 7.172073 6.643860 0.000000 2.122148 2.424203 6.851053 5.092272 4.027558 6.418083 5.261444 4.695702 7.578819 2.583432 6.610424 7.664045 6.104933 1.103967 2.189481 4.538265 4.378012 8.536106 7.007143 8.689327 6.790693 0.000000 2.052648 3.736740 6.949785 5.766982 4.422637 6.876034 6.326826 4.544416 8.202350 3.282601 7.721093 8.568567 5.921289 1.101641 2.197933 5.823433 3.836008 9.032880 8.296346 9.646159 6.340980 1.810240 0.000000 3.443975 4.115888 8.245605 6.682537 5.545221 7.942097 6.903894 5.985752 9.139863 4.199947 8.235305 9.270753 7.374109 2.168620 1.105863 6.183489 5.460100 10.060856 8.609269 10.292711 7.914186 2.552902 2.536265 0.000000 2.724412 3.989007 7.035537 5.863630 4.634345 6.933373 6.378230 4.792432 8.202895 3.617730 7.714085 8.543026 6.082777 2.184558 1.103626 5.899882 4.199238 9.020944 8.268649 9.592346 6.516073 3.107040 2.553056 1.789743 0.000000 2.803554 2.840462 6.989957 5.256093 4.308825 6.534581 5.377359 4.980201 7.636187 3.042341 6.656944 7.692135 6.308325 2.182355 1.102657 4.686532 4.734522 8.580202 7.026449 8.686197 6.997029 2.512753 3.110850 1.788380 1.796333 0.000000 C12H11NO2 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 0 190.13389999999993 AuxInfo=1/0/N:15,14,11,12,7,9,8,13,4,5,6,10,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.1/rA:26OO1N2C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s4;s3s4;s4;s5;s6;s1s2s5;s7;s9s11;s3s8;s1;s14;s7;s8;s9;s11;s12;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2218231 0.3736487 0.2946920 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= 6328 NPrTT= 32733 LenC2= 5780 LenP2D= 19645. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.17D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 168 168 168 168 168 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -667.987683954588 -668.057152936836 -0.069468982248 -668.076785824744 -0.019632887909 -667.821009023225 0.255776801520 -668.205182958570 -0.384173935345 -668.220630235059 -0.015447276489 -668.224147421244 -0.003517186186 -668.224553289504 -0.000405868259 -668.224577422524 -0.000024133020 -668.224582227474 -0.000004804950 -668.224750373052 -0.000168145578 -668.224750447654 -0.000000074602 -668.224750612459 -0.000000164806 -668.224750665562 -0.000000053103 -668.224750690170 -0.000000024608 -668.224750691327 -0.000000001157 -668.224750691420 -0.000000000093 -668.224750691427 -0.000000000007 -668.224750691428 -0.000000000002 -668.224750691 19 6.649746922331e+02 -3.384705479608e+03 1.137956023619e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383355. IVT= 109702 IEndB= 109702 NGot= 402653184 MDV= 291858602 LenX= 291858602 LenY= 291828577 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= 14878 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113281467. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.79D-15 1.23D-09 XBig12= 5.01D+02 1.29D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.79D-15 1.23D-09 XBig12= 1.74D+02 3.00D+00. 78 vectors produced by pass 2 Test12= 7.79D-15 1.23D-09 XBig12= 8.68D-01 1.11D-01. 78 vectors produced by pass 3 Test12= 7.79D-15 1.23D-09 XBig12= 4.42D-04 1.67D-03. 59 vectors produced by pass 4 Test12= 7.79D-15 1.23D-09 XBig12= 7.25D-08 2.64D-05. 12 vectors produced by pass 5 Test12= 7.79D-15 1.23D-09 XBig12= 9.71D-12 3.42D-07. 2 vectors produced by pass 6 Test12= 7.79D-15 1.23D-09 XBig12= 1.55D-15 3.79D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 385 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.592 15.962 166.723 -5.683 1.283 67.656 379.452 37.743 403.969 -19.501 5.924 101.622 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1141.800S 2018-03-23T22:07:08.000+01:00 -18.81193 -18.76950 -14.00918 -10.04117 -9.96335 -9.95034 -9.94867 -9.94514 -9.93763 -9.92701 -9.91738 -9.91686 -9.91218 -9.90947 -9.89920 -1.01468 -0.93677 -0.87499 -0.77936 -0.75704 -0.70596 -0.69099 -0.67764 -0.62413 -0.58725 -0.57731 -0.55744 -0.51179 -0.48357 -0.47284 -0.46910 -0.43082 -0.42536 -0.41714 -0.40406 -0.40025 -0.38696 -0.38054 -0.37782 -0.37205 -0.36127 -0.34991 -0.33187 -0.32044 -0.31561 -0.31204 -0.30014 -0.28049 -0.26458 -0.23925 -0.23881 -0.21735 -0.21010 -0.11539 -0.05742 -0.04918 -0.00559 0.04268 0.04464 0.08901 0.09926 0.10392 0.11336 0.12596 0.13169 0.14041 0.14342 0.14741 0.15216 0.15502 0.16500 0.17431 0.18888 0.19537 0.19979 0.20706 0.21193 0.23281 0.24018 0.24248 0.25120 0.25428 0.25980 0.26728 0.27223 0.28847 0.29372 0.29864 0.30253 0.31528 0.32908 0.33297 0.34637 0.34797 0.34882 0.35436 0.36291 0.37074 0.37350 0.38952 0.39623 0.40238 0.40784 0.41729 0.42818 0.43871 0.44799 0.45287 0.46743 0.49544 0.51091 0.51663 0.52363 0.54251 0.56577 0.58537 0.59494 0.61963 0.62547 0.65572 0.66525 0.67685 0.71457 0.74322 0.75280 0.76189 0.77840 0.81193 0.82626 0.87293 0.87607 0.88120 0.92309 0.93101 0.95108 0.96004 0.97159 0.99724 1.02333 1.03217 1.04626 1.07765 1.08356 1.11168 1.13065 1.13945 1.16616 1.19375 1.22590 1.24198 1.26512 1.37669 1.39403 1.45098 1.49190 1.69504 1.76595 22.25444 22.46496 22.48458 22.50667 22.56762 22.57969 22.60796 22.62027 22.66887 22.68135 22.73586 22.77144 31.53536 41.50891 41.55503 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 O O N C C C C C C C C C C C C H H H H H H H H H H H -0.288082 -0.263929 -0.015779 0.272669 0.156426 -0.069690 -0.363744 -0.268238 -0.303237 0.203271 -0.243429 -0.223680 -0.375434 -0.257050 -0.664718 0.299668 0.272853 0.263539 0.231376 0.233898 0.243258 0.235839 0.224642 0.219928 0.227803 0.251840 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 O O N C C C C C C C C C C C C -0.288082 -0.263929 -0.015779 0.272669 0.156426 -0.069690 -0.064076 0.004615 -0.039698 0.203271 -0.012053 0.010218 -0.132176 0.203430 0.034853 0.00000 8.87784736e-01 -7.60266691e-02 1.59341347e-02 2.04592193e+02 1.59624135e+01 1.66722611e+02 -5.68306693e+00 1.28301986e+00 6.76557713e+01 -6.9079 0.0006 0.0010 0.0010 2.0944 7.9963 22.3384 57.3263 79.3606 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.0282 57.3064 79.3318 113.7185 148.6240 177.3639 216.4730 225.7692 267.4908 321.6913 364.8782 402.5912 429.3229 466.9212 469.0852 523.6393 526.8116 555.7153 633.2539 640.8680 722.1437 729.3163 776.4106 788.0309 800.7062 808.5719 819.4733 857.4206 875.8288 899.9206 961.9744 980.5867 985.8610 1010.2073 1016.6701 1026.5843 1075.5525 1094.7837 1110.3291 1149.0160 1154.8784 1180.9230 1220.2407 1238.2662 1270.1728 1279.7335 1333.7262 1355.9566 1371.1062 1382.6061 1391.4188 1429.0943 1450.2580 1456.5115 1463.4416 1484.9291 1503.3791 1545.7944 1568.2389 1613.7707 1619.6754 2994.0658 3031.4892 3089.2852 3094.7296 3120.3681 3131.6909 3133.8027 3151.3531 3172.4053 3186.8194 3192.4235 4.3137 3.5490 4.8176 4.4076 2.4804 4.3461 4.8030 1.3203 5.3976 3.0313 8.3703 3.7344 3.4910 3.2260 4.9238 6.4193 5.6831 6.9004 3.5918 6.2774 3.5561 3.8683 2.8414 1.5409 3.3236 5.2158 1.6000 4.2803 1.2969 1.6176 4.1825 1.4360 1.3587 1.3167 3.0824 2.4259 2.3783 2.1894 3.0000 1.4679 1.6691 1.3251 2.2154 2.1055 1.7544 1.1265 4.6921 1.2758 3.0609 2.0086 1.2323 2.6456 2.5731 1.1158 1.0442 1.0522 3.8279 6.8050 7.3307 8.1513 6.8780 1.0361 1.0593 1.0973 1.1034 1.1061 1.0909 1.0867 1.0916 1.0976 1.0956 1.0939 0.0012 0.0069 0.0179 0.0336 0.0323 0.0806 0.1326 0.0397 0.2275 0.1848 0.6566 0.3566 0.3791 0.4144 0.6383 1.0370 0.9293 1.2555 0.8486 1.5190 1.0926 1.2123 1.0092 0.5638 1.2555 2.0091 0.6331 1.8540 0.5861 0.7718 2.2804 0.8135 0.7780 0.7917 1.8772 1.5063 1.6210 1.5461 2.1791 1.1418 1.3116 1.0888 1.9435 1.9021 1.6676 1.0870 4.9176 1.3820 3.3903 2.2622 1.4057 3.1834 3.1886 1.3947 1.3176 1.3670 5.0973 9.5803 10.6224 12.5072 10.6308 5.4725 5.7358 6.1703 6.2262 6.3451 6.3036 6.2880 6.3871 6.5083 6.5556 6.5686 0.9699 0.5302 0.3909 2.9073 1.0130 5.8855 0.4799 2.8913 1.9352 18.5131 1.8686 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