Gaussian 09 GINC-KIMIK2122 CBGUSER 000006890 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 160.1311 0 1 AuxInfo=1/0/N:10,11,12,13,8,9,7,5,3,4,6,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3/rA:27NNC3C3CC3C3C3C3CCC3C3HHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s2s3;s4;s6;s1;s1;s8;s9s12;s5;s5;s7;s2;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25288.inp" -scrdir="/scratch/" chk=000006890.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000006890 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 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 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 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 2 2 2 3 3 3 4 4 5 5 6 7 8 8 9 9 10 10 10 11 11 11 12 12 13 5 10 11 6 7 17 4 5 7 6 8 14 15 9 16 12 18 13 19 20 21 22 23 24 25 13 26 27 1.4651 1.4615 1.4615 1.3767 1.3691 1.0107 1.4229 1.4771 1.3758 1.3965 1.4091 1.0975 1.0987 1.3994 1.0814 1.3995 1.0862 1.3979 1.0848 1.0973 1.0941 1.0964 1.0961 1.0958 1.0959 1.3934 1.0868 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 6 6 7 4 4 5 3 3 6 1 1 1 3 3 14 2 2 4 2 2 3 4 4 12 6 6 13 1 1 1 20 20 21 1 1 1 23 23 24 8 8 13 9 9 12 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 10 11 11 7 17 17 5 7 7 6 8 8 3 14 15 14 15 15 4 9 9 3 16 16 12 18 18 13 19 19 20 21 22 21 22 22 23 24 25 24 25 25 13 26 26 12 27 27 110.3579 110.358 110.569 110.173 124.8662 124.9608 126.53 107.7172 125.7528 107.0679 134.1654 118.7667 109.8964 109.85 111.2602 109.2644 110.1437 106.3518 107.1122 130.2238 122.6641 107.9297 120.3287 131.7408 119.1995 121.0081 119.7923 117.5476 121.4649 120.9876 110.0402 112.3277 112.7786 104.3524 107.127 109.7542 112.2185 110.6114 110.6342 108.3459 108.3421 106.4812 120.7861 119.52 119.6938 121.0361 119.4007 119.5632 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 11 11 11 5 5 5 11 11 11 5 5 5 10 10 10 7 7 17 17 6 6 17 17 5 5 7 7 4 4 4 7 7 7 4 4 5 5 3 3 8 8 3 3 6 6 2 2 4 4 4 4 18 18 6 6 19 19 8 8 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 8 8 8 8 9 9 9 9 12 12 12 12 5 5 5 5 5 5 10 10 10 10 10 10 11 11 11 11 11 11 6 6 6 6 7 7 7 7 4 4 4 4 5 5 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 3 14 15 3 14 15 20 21 22 20 21 22 23 24 25 23 24 25 4 9 4 9 3 16 3 16 6 8 6 8 1 14 15 1 14 15 2 16 2 16 2 9 2 9 12 18 12 18 13 19 13 19 13 26 13 26 12 27 12 27 9 27 9 27 -59.9919 179.7636 62.2707 177.5015 57.257 -60.2359 -170.73 73.4813 -51.1816 -48.3472 -164.1359 71.2012 61.9684 -59.1546 -176.8974 -60.4143 178.4627 60.7199 0.0044 -179.9946 179.9382 -0.0608 -0.0182 179.6993 -179.9519 -0.2344 179.9916 -0.0055 -0.0217 179.9813 -90.0234 30.5754 147.0541 89.9921 -149.4091 -32.9304 0.0244 -179.6488 -179.9887 0.3381 0.0106 -179.9903 -179.9918 0.0073 179.9955 0.0699 -0.0013 -179.9269 179.9901 -0.0022 -0.0088 179.9989 -0.0029 -179.9773 179.9236 -0.0507 0.0043 179.9992 179.9967 -0.0085 0.0013 -179.9935 179.9757 -0.0191 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 28756 LenC2= 5353 LenP2D= 18497. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 6.02D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00275 0.00439 0.00846 0.00880 0.01649 0.01955 0.01969 0.02026 0.02053 0.02091 0.02105 0.02128 0.02134 0.02148 0.02263 0.02385 0.02469 0.04396 0.05189 0.06658 0.06939 0.07081 0.07351 0.07526 0.10289 0.13535 0.15233 0.15801 0.15950 0.16000 0.16000 0.16000 0.16003 0.16011 0.16024 0.16039 0.16065 0.16172 0.18540 0.19172 0.22004 0.22455 0.23105 0.24172 0.24656 0.24859 0.25942 0.33545 0.33867 0.33942 0.33988 0.34112 0.34131 0.34199 0.34447 0.35156 0.35187 0.35254 0.35359 0.35450 0.35827 0.36519 0.36979 0.38798 0.39164 0.40194 0.41421 0.43932 0.45355 0.45862 0.45950 0.46307 0.47294 0.49929 0.50627 RFO step: Lambda=-4.07088560D-07. 1 2 3 0.00215622 0.00000311 0.00000000 0.00000249 0.00000050 0.00000050 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 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 2.81206 2.78838 2.78770 2.64804 2.65241 1.92205 2.74935 2.84801 2.63480 2.72212 2.68448 2.09654 2.12272 2.66990 2.05764 2.66154 2.06811 2.66455 2.07120 2.08797 2.08384 2.11830 2.11881 2.08877 2.08766 2.69747 2.07096 2.07119 1.97362 1.94632 1.95817 1.90427 2.18983 2.18909 2.22003 1.86042 2.20122 1.87510 2.33017 2.07789 1.98080 1.85871 1.94652 1.91368 1.90176 1.85788 1.86907 2.27755 2.13657 1.91592 2.11290 2.25435 2.07327 2.08812 2.12158 2.04732 2.12580 2.11007 1.91053 1.91359 1.97392 1.88938 1.88710 1.88734 1.97963 1.91694 1.91444 1.88338 1.88108 1.88574 2.11527 2.08993 2.07797 2.11599 2.08336 2.08382 -1.06059 3.11540 1.09537 2.99653 0.88933 -1.13070 3.05339 0.98323 -1.12451 -1.00995 -3.08011 1.09533 1.11730 -0.99162 -3.06171 -1.11708 3.05719 0.98710 -0.00129 -3.14029 3.13807 -0.00093 0.00302 3.13877 -3.13634 -0.00059 -3.08221 0.06718 0.00260 -3.13120 -0.95247 1.12344 -3.13270 2.25650 -1.95077 0.07627 -0.00344 -3.13858 3.08216 -0.05298 -0.00081 3.13844 3.13431 -0.00962 -3.13797 0.02587 0.01213 -3.10722 3.13970 -0.00259 0.00105 -3.14125 -0.00663 -3.14141 3.11228 -0.02251 0.00480 -3.14140 -3.13610 0.00089 -0.00206 -3.13905 3.13277 -0.00422 0.00003 0.00005 0.00012 0.00003 0.00002 0.00000 0.00001 -0.00003 -0.00006 0.00001 -0.00004 -0.00003 0.00001 -0.00003 0.00001 -0.00003 0.00000 -0.00001 0.00001 -0.00007 0.00001 0.00007 0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00016 0.00008 0.00006 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00001 0.00001 -0.00011 0.00003 0.00003 0.00005 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00009 -0.00001 0.00010 0.00003 0.00000 0.00002 -0.00006 -0.00003 0.00001 0.00001 0.00006 -0.00002 0.00004 -0.00002 0.00000 0.00001 -0.00001 0.00003 0.00002 -0.00002 0.00001 -0.00001 -0.00004 0.00000 -0.00005 0.00002 0.00004 -0.00002 0.00005 -0.00005 -0.00003 -0.00005 0.00004 0.00006 0.00005 0.00002 0.00001 0.00003 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00012 0.00014 0.00004 0.00000 -0.00001 -0.00010 -0.00022 -0.00028 -0.00010 -0.00014 -0.00003 0.00006 -0.00012 0.00002 -0.00010 0.00002 -0.00006 -0.00001 -0.00017 -0.00005 0.00012 0.00003 -0.00002 -0.00006 -0.00009 -0.00002 -0.00002 -0.00038 -0.00013 0.00025 -0.00002 0.00011 -0.00008 -0.00004 0.00016 -0.00012 -0.00007 0.00002 0.00005 -0.00049 0.00015 0.00000 0.00002 0.00009 0.00028 0.00000 0.00011 -0.00011 -0.00006 0.00017 -0.00011 0.00005 -0.00007 0.00001 0.00008 -0.00003 -0.00005 -0.00015 -0.00023 -0.00026 0.00082 0.00018 -0.00030 -0.00014 -0.00021 -0.00015 -0.00001 0.00010 0.00044 -0.00007 0.00020 -0.00013 -0.00001 0.00012 -0.00011 -0.00118 -0.00102 -0.00144 -0.00110 -0.00094 -0.00136 0.00120 0.00044 0.00115 0.00092 0.00016 0.00087 0.00023 0.00048 0.00016 0.00064 0.00089 0.00057 -0.00040 -0.00004 0.00021 0.00056 0.00048 0.00017 -0.00012 -0.00044 0.00020 0.00041 0.00011 0.00032 0.00075 0.00064 0.00103 0.00084 0.00074 0.00113 -0.00036 -0.00002 -0.00045 -0.00010 0.00017 -0.00014 0.00000 -0.00031 0.00001 0.00006 0.00023 0.00029 -0.00022 -0.00017 0.00018 0.00023 -0.00003 -0.00007 -0.00008 -0.00012 0.00004 0.00006 -0.00001 0.00001 -0.00011 -0.00013 -0.00007 -0.00009 0.00027 0.00022 0.00042 0.00001 0.00010 0.00001 0.00009 0.00025 0.00007 0.00016 0.00001 -0.00009 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00004 -0.00012 0.00002 0.00016 0.00003 -0.00010 -0.00001 0.00010 0.00001 0.00001 -0.00092 0.00028 -0.00021 -0.00011 0.00010 0.00001 0.00002 -0.00008 0.00007 -0.00001 0.00003 -0.00001 0.00000 0.00019 -0.00029 0.00024 -0.00021 0.00011 0.00007 -0.00005 -0.00002 0.00013 -0.00004 -0.00009 0.00002 -0.00005 0.00003 0.00002 0.00002 -0.00004 0.00005 -0.00038 -0.00013 0.00045 0.00013 -0.00009 0.00013 -0.00043 0.00002 0.00003 0.00009 0.00019 -0.00001 0.00007 -0.00006 0.00001 0.00000 -0.00001 0.00005 -0.00037 -0.00046 0.00086 0.00044 0.00035 0.00263 0.00228 0.00275 0.00207 0.00172 0.00219 -0.00029 -0.00010 -0.00008 0.00090 0.00108 0.00111 0.00097 0.00050 0.00168 0.00121 -0.00072 -0.00044 -0.00143 -0.00115 0.00041 -0.00015 0.00043 -0.00014 -0.00222 -0.00182 -0.00168 -0.00223 -0.00184 -0.00169 0.00017 -0.00014 0.00018 -0.00013 -0.00086 -0.00044 -0.00039 0.00004 0.00066 0.00045 0.00004 -0.00017 0.00054 0.00025 0.00001 -0.00029 -0.00016 0.00003 0.00006 0.00024 -0.00012 -0.00012 0.00017 0.00017 0.00020 0.00020 0.00002 0.00002 0.00019 0.00033 0.00056 0.00005 0.00011 0.00000 -0.00001 0.00004 -0.00021 0.00007 -0.00013 -0.00012 0.00005 -0.00010 0.00001 -0.00008 0.00002 -0.00005 0.00003 -0.00029 -0.00003 0.00027 0.00006 -0.00012 -0.00007 0.00001 -0.00001 -0.00001 -0.00130 0.00015 0.00005 -0.00013 0.00020 -0.00007 -0.00002 0.00008 -0.00006 -0.00008 0.00005 0.00004 -0.00049 0.00034 -0.00029 0.00026 -0.00012 0.00038 0.00006 0.00007 -0.00013 0.00007 0.00013 -0.00020 0.00008 -0.00012 0.00004 0.00010 -0.00001 -0.00009 -0.00010 -0.00061 -0.00038 0.00127 0.00031 -0.00038 -0.00001 -0.00064 -0.00014 0.00002 0.00019 0.00063 -0.00008 0.00027 -0.00019 -0.00001 0.00012 -0.00012 -0.00113 -0.00139 -0.00189 -0.00025 -0.00051 -0.00101 0.00383 0.00272 0.00390 0.00299 0.00188 0.00306 -0.00006 0.00038 0.00008 0.00153 0.00198 0.00168 0.00058 0.00046 0.00189 0.00177 -0.00024 -0.00027 -0.00155 -0.00158 0.00062 0.00025 0.00054 0.00018 -0.00147 -0.00118 -0.00065 -0.00139 -0.00110 -0.00056 -0.00019 -0.00016 -0.00027 -0.00024 -0.00069 -0.00058 -0.00039 -0.00028 0.00067 0.00051 0.00027 0.00012 0.00032 0.00007 0.00018 -0.00006 -0.00018 -0.00004 -0.00003 0.00012 -0.00009 -0.00006 0.00015 0.00018 0.00009 0.00006 -0.00005 -0.00008 2.81225 2.78872 2.78826 2.64809 2.65252 1.92205 2.74933 2.84804 2.63459 2.72219 2.68435 2.09642 2.12278 2.66979 2.05766 2.66146 2.06813 2.66450 2.07122 2.08768 2.08381 2.11857 2.11887 2.08865 2.08759 2.69748 2.07096 2.07118 1.97232 1.94647 1.95822 1.90414 2.19003 2.18902 2.22001 1.86049 2.20116 1.87502 2.33022 2.07792 1.98031 1.85905 1.94622 1.91394 1.90164 1.85827 1.86913 2.27761 2.13644 1.91599 2.11303 2.25414 2.07335 2.08800 2.12162 2.04742 2.12579 2.10998 1.91043 1.91298 1.97354 1.89064 1.88740 1.88695 1.97962 1.91630 1.91431 1.88339 1.88127 1.88637 2.11519 2.09020 2.07778 2.11599 2.08348 2.08371 -1.06172 3.11402 1.09348 2.99628 0.88882 -1.13171 3.05723 0.98595 -1.12062 -1.00695 -3.07823 1.09839 1.11723 -0.99124 -3.06163 -1.11555 3.05916 0.98877 -0.00071 -3.13983 3.13996 0.00084 0.00278 3.13850 -3.13789 -0.00217 -3.08159 0.06743 0.00314 -3.13102 -0.95395 1.12226 -3.13335 2.25511 -1.95186 0.07571 -0.00363 -3.13874 3.08189 -0.05322 -0.00150 3.13786 3.13393 -0.00989 -3.13731 0.02638 0.01240 -3.10710 3.14002 -0.00252 0.00123 -3.14131 -0.00681 -3.14145 3.11225 -0.02239 0.00471 -3.14146 -3.13595 0.00107 -0.00197 -3.13898 3.13272 -0.00429 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000157 0.000033 0.009639 0.002156 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.389290e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 2 2 2 3 3 3 4 4 5 5 6 7 8 8 9 9 10 10 10 11 11 11 12 12 13 5 10 11 6 7 17 4 5 7 6 8 14 15 9 16 12 18 13 19 20 21 22 23 24 25 13 26 27 1.4881 1.4755 1.4752 1.4013 1.4036 1.0171 1.4549 1.5071 1.3943 1.4405 1.4206 1.1094 1.1233 1.4128 1.0889 1.4084 1.0944 1.41 1.096 1.1049 1.1027 1.121 1.1212 1.1053 1.1047 1.4274 1.0959 1.096 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 10 6 6 7 4 4 5 3 3 6 1 1 1 3 3 14 2 2 4 2 2 3 4 4 12 6 6 13 1 1 1 20 20 21 1 1 1 23 23 24 8 8 13 9 9 12 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 10 11 11 7 17 17 5 7 7 6 8 8 3 14 15 14 15 15 4 9 9 3 16 16 12 18 18 13 19 19 20 21 22 21 22 22 23 24 25 24 25 25 13 26 26 12 27 27 113.08 111.5158 112.1951 109.1064 125.4679 125.4256 127.1982 106.5939 126.1205 107.4353 133.5091 119.0542 113.4914 106.4964 111.5272 109.646 108.9628 106.4489 107.0898 130.4938 122.4163 109.7742 121.0602 129.1646 118.7895 119.6404 121.5574 117.3026 121.7993 120.8981 109.4654 109.6408 113.0974 108.2534 108.1226 108.1364 113.4245 109.8324 109.6895 107.9095 107.7779 108.0452 121.1963 119.7439 119.0587 121.2375 119.3678 119.3942 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 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 10 10 10 11 11 11 5 5 5 11 11 11 5 5 5 10 10 10 7 7 17 17 6 6 17 17 5 5 7 7 4 4 4 7 7 7 4 4 5 5 3 3 8 8 3 3 6 6 2 2 4 4 4 4 18 18 6 6 19 19 8 8 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 8 8 8 8 9 9 9 9 12 12 12 5 5 5 5 5 5 10 10 10 10 10 10 11 11 11 11 11 11 6 6 6 6 7 7 7 7 4 4 4 4 5 5 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 3 14 15 3 14 15 20 21 22 20 21 22 23 24 25 23 24 25 4 9 4 9 3 16 3 16 6 8 6 8 1 14 15 1 14 15 2 16 2 16 2 9 2 9 12 18 12 18 13 19 13 19 13 26 13 26 12 27 12 27 9 27 9 -60.7672 178.4995 62.7601 171.6883 50.9551 -64.7844 174.9466 56.3351 -64.4299 -57.8657 -176.4772 62.7578 64.0164 -56.8154 -175.4229 -64.0042 175.164 56.5565 -0.0737 -179.9252 179.7984 -0.0531 0.173 179.8384 -179.6991 -0.0337 -176.5976 3.849 0.1489 -179.4045 -54.5727 64.3685 -179.4908 129.288 -111.7707 4.37 -0.1971 -179.8274 176.5947 -3.0356 -0.0467 179.8196 179.5828 -0.551 -179.7925 1.482 0.6949 -178.0306 179.8918 -0.1483 0.0599 -179.9802 -0.3797 -179.9896 178.3203 -1.2896 0.2749 -179.9888 -179.6854 0.0509 -0.1179 -179.8541 179.4946 -DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 160.1311 AuxInfo=1/0/N:10,11,12,13,8,9,7,5,3,4,6,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3/rA:27NNC3C3CC3C3C3C3CCC3C3HHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s2s3;s4;s6;s1;s1;s8;s9s12;s5;s5;s7;s2;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.365047 0.000000 2.408571 2.219671 0.000000 3.342725 2.230901 1.422897 0.000000 1.465110 3.651539 1.477065 2.590062 0.000000 4.415007 1.376683 2.267454 1.396518 3.703364 0.000000 3.296952 1.369098 1.375785 2.260285 2.539528 2.251592 0.000000 3.880070 3.557578 2.608479 1.409112 3.288603 2.414517 3.655117 0.000000 5.635702 2.518306 3.611797 2.453196 4.988178 1.399418 3.621589 2.830504 0.000000 1.461517 4.200590 2.834549 3.914437 2.402585 4.614680 3.113797 4.766513 5.878924 0.000000 1.461453 5.764552 3.706805 4.631402 2.402534 5.802521 4.614110 4.949705 7.004388 2.402653 0.000000 5.207096 4.121477 3.812454 2.422504 4.667014 2.763950 4.612523 1.399544 2.429902 5.984491 6.297053 0.000000 5.942836 3.723002 4.193980 2.800382 5.355936 2.392084 4.597195 2.428308 1.397925 6.451265 7.191770 1.393426 0.000000 2.107862 4.287000 2.110910 2.748862 1.097512 4.043092 3.361119 3.002806 5.175051 3.358104 2.630133 4.384269 5.286791 0.000000 2.126256 4.005714 2.122853 3.413719 1.098668 4.341779 2.729295 4.242027 5.686965 2.691903 2.675590 5.594481 6.191671 1.757998 0.000000 3.620452 2.130486 2.245681 3.327150 2.984589 3.265719 1.081367 4.706407 4.587207 3.107334 4.792723 5.693713 5.643330 3.932451 2.810189 0.000000 5.244192 1.010662 3.192662 3.205856 4.580123 2.123080 2.116985 4.474787 2.868145 4.887158 6.640893 4.863759 4.222539 5.262575 4.820731 2.496486 0.000000 3.609801 4.408621 2.961428 2.177728 3.130405 3.408568 4.224369 1.086224 3.916587 4.753816 4.413615 2.156218 3.407920 2.560266 4.112443 5.197229 5.377632 0.000000 6.511961 2.857445 4.436197 3.436398 5.874959 2.172529 4.155013 3.915278 1.084775 6.583360 7.919334 3.415515 2.166197 6.150809 6.486943 4.985769 2.819147 5.001353 0.000000 2.106960 5.160618 3.874035 4.831129 3.354700 5.528589 4.159097 5.543953 6.714782 1.097318 2.566557 6.714103 7.219330 4.190776 3.645888 4.105795 5.795281 5.446030 7.404667 0.000000 2.132628 3.486370 2.634303 3.505344 2.796006 3.939179 2.651035 4.472021 5.131281 1.094114 3.357947 5.537012 5.809655 3.774692 3.237891 2.759892 4.093650 4.687667 5.744353 1.731015 0.000000 2.139842 4.348235 3.123469 4.416495 2.628153 5.013614 3.108231 5.421802 6.359122 1.096395 2.785697 6.674190 7.067651 3.653626 2.451229 2.749627 4.932472 5.442599 6.993518 1.764876 1.791662 0.000000 2.132787 6.066271 4.075356 5.203696 2.701399 6.299598 4.790077 5.686986 7.587969 2.690776 1.096104 7.071616 7.899601 3.025463 2.507379 4.750723 6.880244 5.206256 8.455069 2.897922 3.749803 2.626153 0.000000 2.112852 6.188772 4.007644 4.722587 2.654997 6.024450 5.118265 4.762151 7.135434 3.362006 1.095800 6.085295 7.135237 2.406171 3.026787 5.441896 7.130578 4.027436 8.122695 3.591340 4.207544 3.777900 1.777169 0.000000 2.113182 6.444882 4.515167 5.348467 3.362859 6.470373 5.353909 5.597415 7.615268 2.669523 1.095864 6.870995 7.766102 3.628650 3.695972 5.504155 7.285726 5.050419 8.511829 2.361088 3.592210 3.192479 1.777178 1.755864 0.000000 5.861209 5.206668 4.737610 3.407553 5.402758 3.850742 5.644064 2.153785 3.409347 6.764740 6.802127 1.086808 2.150148 4.959124 6.359032 6.722017 5.946809 2.474746 4.307115 7.418309 6.390285 7.511343 7.637974 6.448801 7.319822 0.000000 6.992514 4.645510 5.278616 3.887363 6.436621 3.381778 5.622794 3.408062 2.151222 7.487154 8.225448 2.148924 1.087017 6.329331 7.274367 6.647345 5.005344 4.296678 2.490115 8.216792 6.806498 8.124883 8.961575 8.135323 8.763540 2.468110 0.000000 1.6458247 0.5210992 0.4278757 -9.89746 -9.89401 -9.89377 -9.88793 -9.88754 -9.88602 -9.88349 -9.88186 -0.90885 -0.84023 -0.76329 -0.72061 -0.66745 -0.65643 -0.63315 -0.62766 -0.56594 -0.54219 -0.52918 -0.49723 -0.48135 -0.43479 -0.42295 -0.41947 -0.41120 -0.39959 -0.38013 -0.37583 -0.37361 -0.36172 -0.34448 -0.33332 -0.31849 -0.31303 -0.30820 -0.29974 -0.29181 -0.28549 -0.23676 -0.19822 -0.17175 -0.15435 -0.03573 0.00482 0.03064 0.05503 0.09081 0.10714 0.11392 0.11886 0.12715 0.13158 0.14029 0.14383 0.15011 0.15464 0.15819 0.16497 0.17658 0.18161 0.19672 0.20200 0.21194 0.21772 0.22521 0.24304 0.24448 0.25118 0.26161 0.27105 0.27473 0.28396 0.29408 0.30782 0.31333 0.33234 0.33624 0.34933 0.35348 0.35930 0.36310 0.37318 0.38158 0.38375 0.39677 0.39957 0.40564 0.41092 0.41771 0.43058 0.43310 0.44004 0.46498 0.49097 0.49485 0.51584 0.52239 0.54425 0.55747 0.58759 0.60514 0.60707 0.61975 0.64278 0.66634 0.70151 0.71581 0.72446 0.76159 0.77868 0.81584 0.83130 0.84285 0.86513 0.88234 0.92874 0.93992 0.95194 0.97024 0.98377 1.00906 1.01375 1.02033 1.06849 1.09392 1.10979 1.13762 1.14531 1.14812 1.16540 1.17335 1.21786 1.22810 1.27615 1.29886 1.33126 1.40751 1.46883 1.48735 1.55654 22.33299 22.51915 22.56606 22.58677 22.59740 22.61186 22.65377 22.68631 22.70264 22.77957 22.83868 31.50719 31.54401 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 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5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 1 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.15941 0.83085 0.83986 0.71784 0.99889 1.01165 1.00558 0.17448 0.13019 0.16762 1.15907 0.83115 0.82878 0.69699 1.00243 0.99947 1.15007 0.12009 0.15284 0.44021 1.17421 0.81389 0.74712 0.33707 0.91024 0.89902 0.84688 -0.20273 -0.14800 0.21602 1.17423 0.81379 0.75357 0.42998 0.91077 0.93354 0.82107 -0.08469 -0.07457 0.18946 1.17424 0.81409 0.72916 0.67478 0.89138 0.94331 0.84592 0.12490 0.26695 0.09778 1.17425 0.81388 0.76113 0.26468 0.94923 0.83769 0.84669 -0.06783 0.01252 0.18824 1.17429 0.81410 0.75367 0.50233 0.82797 0.96595 0.83504 0.15060 0.16360 0.25079 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-490.6908 -181.8702 -5.1698 -13.5894 -3.0812 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 0 160.1311 AuxInfo=1/0/N:10,11,12,13,8,9,7,5,3,4,6,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3/rA:27NNC3C3CC3C3C3C3CCC3C3HHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s2s3;s4;s6;s1;s1;s8;s9s12;s5;s5;s7;s2;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.695306 0.000000 2.504724 2.288722 0.000000 3.201795 2.285816 1.454891 0.000000 1.488078 3.747134 1.507100 2.653171 0.000000 4.496487 1.401284 2.334007 1.440484 3.801388 0.000000 3.690079 1.403596 1.394275 2.284589 2.587033 2.285008 0.000000 3.433630 3.622862 2.642069 1.420565 3.349223 2.465870 3.689883 0.000000 5.633645 2.555575 3.687418 2.500624 5.095286 1.412848 3.671735 2.888184 0.000000 1.475548 4.772814 3.005801 3.676712 2.472477 4.710727 3.850444 4.056723 5.814742 0.000000 1.475188 6.060221 3.803164 4.549521 2.449647 5.893020 4.948776 4.605755 7.018823 2.449076 0.000000 4.796363 4.177735 3.854216 2.434906 4.736099 2.798556 4.649552 1.408424 2.472506 5.271571 5.951550 0.000000 5.732910 3.767503 4.257325 2.832047 5.451414 2.410778 4.642485 2.470618 1.410020 6.030940 7.020437 1.427442 0.000000 2.093518 4.292812 2.150933 3.000508 1.109441 4.208261 3.245608 3.446092 5.405681 3.396037 2.582791 4.803718 5.625474 0.000000 2.168617 4.055321 2.152530 3.536333 1.123296 4.458136 2.696074 4.414944 5.834624 2.789270 2.777303 5.775928 6.368199 1.788413 0.000000 4.157727 2.175483 2.246600 3.353835 2.994189 3.311996 1.088858 4.740462 4.654991 4.208489 5.256654 5.737179 5.702594 3.674678 2.665180 0.000000 5.652634 1.017106 3.264785 3.270204 4.676332 2.156872 2.158609 4.552216 2.919299 5.623070 7.008315 4.936478 4.282393 5.224843 4.850222 2.557052 0.000000 2.915153 4.465747 2.965392 2.180241 3.154046 3.459380 4.239516 1.094399 3.982300 3.750427 3.854784 2.189688 3.469635 3.111308 4.275227 5.202691 5.446049 0.000000 6.610759 2.903442 4.528853 3.499117 5.997314 2.197589 4.224203 3.984193 1.096030 6.692077 8.019363 3.468531 2.185550 6.341825 6.632518 5.078577 2.880632 5.078271 0.000000 2.117699 5.696155 3.975419 4.405263 3.419254 5.471365 4.887787 4.489243 6.426357 1.104908 2.683661 5.587754 6.456048 4.202855 3.807857 5.294434 6.547269 4.036385 7.327762 0.000000 2.118267 3.982261 2.624664 3.081775 2.697987 3.896855 3.291052 3.604710 4.939905 1.102722 3.398918 4.684097 5.252154 3.702737 3.113399 3.778112 4.787789 3.584943 5.754381 1.788876 0.000000 2.175206 5.104553 3.472888 4.429321 2.821700 5.327520 4.026227 5.023596 6.532260 1.120957 2.784422 6.263952 6.918143 3.796341 2.674202 4.089265 5.852668 4.773487 7.327102 1.802186 1.800581 0.000000 2.179085 6.415122 4.233610 5.232965 2.794912 6.477304 5.163588 5.511597 7.707691 2.799099 1.121227 6.891983 7.864501 3.011847 2.654857 5.239171 7.293835 4.861355 8.651079 3.137024 3.812052 2.669273 0.000000 2.122344 6.326897 4.041340 4.680969 2.676292 6.071540 5.256515 4.600518 7.146648 3.402233 1.105331 5.919094 7.058134 2.323892 3.114636 5.618044 7.297160 3.764135 8.174973 3.672096 4.224126 3.808007 1.800314 0.000000 2.120095 6.811611 4.610479 5.163531 3.405352 6.521949 5.791069 5.004108 7.540279 2.676789 1.104742 6.247267 7.399700 3.587287 3.795257 6.155394 7.768419 4.150508 8.562561 2.434896 3.671963 3.104620 1.798334 1.788499 0.000000 5.347139 5.272670 4.788983 3.431399 5.480440 3.894194 5.692023 2.171683 3.452838 5.869232 6.345853 1.095907 2.181334 5.448182 6.568973 6.774469 6.027678 2.525046 4.358185 6.016817 5.384253 6.926926 7.367905 6.238249 6.499335 0.000000 6.770498 4.699331 5.351724 3.927865 6.539689 3.409391 5.680219 3.453523 2.169154 7.033344 8.032441 2.185096 1.096028 6.682339 7.464017 6.721254 5.076022 4.364830 2.510396 7.383191 6.234752 7.941599 8.909515 8.047527 8.352126 2.497682 0.000000 1.4446874 0.5376852 0.4325003 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= 156 156 156 156 156 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 28756 LenC2= 5358 LenP2D= 18461. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 6.52D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 156 156 156 156 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -536.075821781531 -536.134188364866 -0.058366583335 -536.265040865621 -0.130852500755 -535.926369585524 0.338671280097 -536.277538483694 -0.351168898170 -536.315358556787 -0.037820073093 -536.315521836805 -0.000163280018 -536.315534866516 -0.000013029711 -536.315540265400 -0.000005398885 -536.315519752242 0.000020513158 -536.315519891694 -0.000000139452 -536.315519929934 -0.000000038239 -536.315520021637 -0.000000091704 -536.315520026580 -0.000000004943 -536.315520026799 -0.000000000218 -536.315520026824 -0.000000000026 -536.315520026820 0.000000000004 -536.315520027 17 5.344925010194e+02 -2.788399608965e+03 9.468664469976e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81001109. IVT= 95708 IEndB= 95708 NGot= 2818572288 MDV= 2739580940 LenX= 2739580940 LenY= 2739555535 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.53354444e-01 1.03916006e+00 -9.66781884e-02 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 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004760283 -0.006299636 0.006096153 -0.019747951 0.027205410 0.007430259 0.015026485 -0.004454587 -0.013251792 0.006471584 -0.023065971 -0.002340753 -0.007424585 -0.006044666 -0.000139618 -0.023577928 0.010919558 0.006910568 0.009040787 0.007201489 -0.005305925 0.002335926 -0.007334001 -0.001516607 -0.005348882 0.004193870 0.001496967 0.002666178 -0.004765640 0.019790808 -0.000084084 -0.010061953 0.005403952 0.013596394 -0.016149938 -0.004830185 -0.017002569 0.012509547 0.005130997 0.000999398 -0.006676469 -0.001151589 0.009095193 0.008906844 -0.008349149 0.005151875 0.001105262 -0.001607439 -0.003060273 0.005260331 0.001145368 0.005033417 -0.004174496 -0.000804832 -0.005387789 0.005413666 0.001705621 0.005585537 -0.004039933 0.002402582 -0.006560310 0.002598745 -0.003107831 0.005214392 0.011821365 -0.008419139 0.010946749 0.006620299 -0.009108492 -0.002764405 -0.004184912 -0.004400218 0.002874186 0.000011143 0.005275390 -0.001913381 -0.005728255 0.000089952 -0.005926228 -0.000787072 0.001454949 0.027205410 0.008655845 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -536.331356698418 -536.331407524924 -0.000050826507 -536.331407002805 0.000000522119 -536.331406294835 0.000000707970 -536.331406379138 -0.000000084302 -536.331406473784 -0.000000094646 -536.331406508701 -0.000000034918 -536.331406515611 -0.000000006910 -536.331406515799 -0.000000000187 -536.331406515850 -0.000000000052 -536.331406515851 -0.000000000001 -536.331406516 11 5.335529598342e+02 -2.766979019396e+03 9.367896017153e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81001109. IVT= 95708 IEndB= 95708 NGot= 2818572288 MDV= 2739580940 LenX= 2739580940 LenY= 2739555535 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 O O O O O O O O O O O O O O O O O O O O O O O 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 -14.037789 -13.982298 -9.930407 -9.926824 -9.918158 -9.904441 -9.898436 -9.897929 -9.893372 -9.893214 -9.893102 -9.888083 -9.887126 -0.890796 -0.828081 -0.752730 -0.713679 -0.658703 -0.651803 -0.627542 -0.623994 -0.557099 -0.536891 -0.527405 -0.490976 -0.475762 -0.431326 -0.416719 -0.413406 -0.404123 -0.396723 -0.374572 -0.371908 -0.365742 -0.355029 -0.338887 -0.329238 -0.321114 -0.315251 -0.310190 -0.300751 -0.286444 -0.284209 -0.234764 -0.193198 -0.173550 -0.153896 -0.036446 -0.002783 0.025679 0.053662 0.084987 0.104707 0.108153 0.116036 0.123167 0.126005 0.134414 0.144029 0.148493 0.154155 0.158319 0.166213 0.168826 0.172012 0.183365 0.193462 0.203226 0.207019 0.214211 0.227438 0.237600 0.241280 0.252731 0.260655 0.264433 0.279460 0.290676 0.300161 0.313612 0.320393 0.324995 0.336612 0.350981 0.358349 0.360013 0.370969 0.373816 0.385297 0.388817 0.390913 0.394925 0.404646 0.411811 0.420700 0.430599 0.440537 0.456194 0.463822 0.479727 0.488084 0.525032 0.532231 0.543762 0.577085 0.581994 0.598401 0.612705 0.633831 0.645065 0.682705 0.691366 0.711100 0.745158 0.792671 0.807563 0.833033 0.841252 0.863250 0.901488 0.929675 0.938919 0.954391 0.963850 0.972133 0.986489 0.998373 1.027237 1.049854 1.094897 1.109185 1.131040 1.135573 1.154815 1.160530 1.168793 1.214487 1.218949 1.272741 1.284981 1.315432 1.378171 1.457279 1.478888 1.523768 22.324543 22.515775 22.548316 22.581766 22.591385 22.606728 22.638259 22.672983 22.696770 22.757695 22.803637 31.500789 31.528464 22.045432 22.050078 15.954175 15.955628 15.957945 15.957723 15.955413 15.957694 15.953221 15.956889 15.953352 15.954700 15.956400 1.821587 1.750504 1.553340 1.617594 1.671419 1.600237 1.425363 1.551755 1.472459 1.550153 1.533996 1.366566 1.401922 1.434858 1.200322 1.139570 1.106154 1.320831 1.261409 1.287438 1.154025 1.268514 1.110540 1.293838 1.259930 1.277546 1.272043 1.459966 1.146409 1.392415 1.181871 1.263368 1.366323 1.653564 1.426805 1.555032 1.573542 1.233131 1.127492 1.238052 1.285986 1.273689 1.337574 1.434372 1.381758 1.151532 1.111062 1.146942 1.204200 1.167874 1.064022 1.291459 1.352749 1.371545 1.311745 1.253812 1.283822 1.546914 1.233415 1.229996 1.454728 1.413541 1.271589 1.261928 1.502389 1.385945 1.638742 1.397411 1.749308 1.572004 1.610519 1.634027 2.220596 1.495759 1.944668 2.395395 1.651380 1.833963 1.904628 1.675091 1.809413 1.909365 2.087292 1.791305 1.992553 2.325305 2.273365 1.938487 1.758118 2.210821 1.854827 1.870633 1.865920 2.050782 2.645101 2.693611 2.536010 2.496792 2.774174 2.698342 2.325893 2.464055 2.620942 2.775240 2.812874 2.654333 2.683696 2.810866 2.891511 3.024894 2.933685 2.996574 2.755571 2.792861 2.740098 2.603687 2.761083 2.805118 2.749610 2.584260 2.604367 2.640255 2.649629 2.626111 2.672231 2.795631 2.794023 2.845222 3.130972 3.374985 3.467487 3.611847 57.407756 57.405469 57.388565 57.410559 57.403062 57.397797 57.403209 57.397998 57.398116 57.391091 57.381369 80.072568 80.073125 5.335529598342D+02 PT1056.400S 2017-04-14T10:08:03.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 N N C C C C C C C C C C C H H H H H H H H H H H H H H -0.036371 -0.381106 0.406267 0.132835 -0.562489 0.219513 -0.438356 -0.416463 -0.374506 -0.653324 -0.637675 -0.259578 -0.220742 0.226687 0.194903 0.273829 0.301707 0.236363 0.227762 0.220222 0.259734 0.182940 0.188715 0.227202 0.231663 0.224999 0.225268 0.00000 -9.90444 -9.89844 -9.89793 -9.89337 -9.89321 -9.89310 -9.88808 -9.88713 -0.89080 -0.82808 -0.75273 -0.71368 -0.65870 -0.65180 -0.62754 -0.62399 -0.55710 -0.53689 -0.52740 -0.49098 -0.47576 -0.43133 -0.41672 -0.41341 -0.40412 -0.39672 -0.37457 -0.37191 -0.36574 -0.35503 -0.33889 -0.32924 -0.32111 -0.31525 -0.31019 -0.30075 -0.28644 -0.28421 -0.23476 -0.19320 -0.17355 -0.15390 -0.03645 -0.00278 0.02568 0.05366 0.08499 0.10471 0.10815 0.11604 0.12317 0.12601 0.13441 0.14403 0.14849 0.15416 0.15832 0.16621 0.16883 0.17201 0.18336 0.19346 0.20323 0.20702 0.21421 0.22744 0.23760 0.24128 0.25273 0.26065 0.26443 0.27946 0.29068 0.30016 0.31361 0.32039 0.32500 0.33661 0.35098 0.35835 0.36001 0.37097 0.37382 0.38530 0.38882 0.39091 0.39492 0.40465 0.41181 0.42070 0.43060 0.44054 0.45619 0.46382 0.47973 0.48808 0.52503 0.53223 0.54376 0.57709 0.58199 0.59840 0.61270 0.63383 0.64507 0.68270 0.69137 0.71110 0.74516 0.79267 0.80756 0.83303 0.84125 0.86325 0.90149 0.92968 0.93892 0.95439 0.96385 0.97213 0.98649 0.99837 1.02724 1.04985 1.09490 1.10919 1.13104 1.13557 1.15482 1.16053 1.16879 1.21449 1.21895 1.27274 1.28498 1.31543 1.37817 1.45728 1.47889 1.52377 22.32454 22.51577 22.54832 22.58177 22.59139 22.60673 22.63826 22.67298 22.69677 22.75769 22.80364 31.50079 31.52846 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -14.03779 -13.98230 -9.93041 -9.92682 -9.91816 -9.90444 -9.89844 -9.89793 -9.89337 -9.89321 -9.89310 -9.88808 -9.88713 -0.89080 -0.82808 -0.75273 -0.71368 -0.65870 -0.65180 -0.62754 -0.62399 -0.55710 -0.53689 -0.52740 -0.49098 -0.47576 -0.43133 -0.41672 -0.41341 -0.40412 -0.39672 -0.37457 -0.37191 -0.36574 -0.35503 -0.33889 -0.32924 -0.32111 -0.31525 -0.31019 -0.30075 -0.28644 -0.28421 -0.23476 -0.19320 -0.17355 -0.15390 -0.03645 -0.00278 0.02568 0.05366 0.08499 0.10471 0.10815 0.11604 0.12317 0.12601 0.13441 0.14403 0.14849 0.15416 0.15832 0.16621 0.16883 0.17201 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 1 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.15942 0.83092 0.83482 0.72588 1.04002 1.05784 0.90657 0.23903 0.22531 0.06404 1.15912 0.83117 0.82541 0.72262 0.98900 0.99262 1.14110 0.14747 0.16477 0.43581 1.17429 0.81397 0.74564 0.37943 0.89362 0.88820 0.83520 -0.19924 -0.14061 0.20667 1.17431 0.81382 0.74863 0.49041 0.88475 0.91922 0.81940 -0.09977 -0.04966 0.19605 1.17432 0.81413 0.72798 0.68498 0.88416 0.90359 0.85201 0.12591 0.21399 0.12283 1.17433 0.81395 0.75953 0.31219 0.94626 0.81444 0.83091 -0.07496 0.01572 0.18446 1.17435 0.81416 0.75147 0.52474 0.80344 0.95698 0.83629 0.15336 0.17236 0.26163 1.17438 0.81400 0.75174 0.56412 0.92876 0.91584 0.76720 0.11643 0.14214 0.22562 1.17433 0.81416 0.74529 0.52906 0.90345 0.92191 0.80643 0.10848 0.10717 0.24451 1.17429 0.81434 0.73289 0.69333 0.94566 0.89579 0.83473 0.22458 0.18679 0.12471 1.17430 0.81433 0.73465 0.67993 0.83693 0.90153 0.93497 0.13405 0.18516 0.21872 1.17440 0.81416 0.75145 0.52319 0.89921 0.92227 0.78674 -0.01919 0.14867 0.25075 1.17442 0.81418 0.75372 0.52623 0.92127 0.89890 0.78020 0.12152 -0.01597 0.24368 0.51334 0.26610 0.51096 0.30624 0.51520 0.21544 0.49454 0.20363 0.51294 0.22522 0.51524 0.26070 0.51365 0.26672 0.51185 0.23363 0.50861 0.31166 0.50871 0.30780 0.51365 0.26215 0.51331 0.26205 0.51644 0.26547 0.51643 0.26503 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 N N C C C C C C C C C C C H H H H H H H H H H H H H H -0.083843 -0.409095 0.402825 0.102844 -0.503901 0.223179 -0.448785 -0.400230 -0.354780 -0.627107 -0.614574 -0.251659 -0.218151 0.220553 0.182802 0.269361 0.301833 0.261846 0.224060 0.219629 0.254517 0.179725 0.183482 0.224204 0.224640 0.218084 0.218543 0.00000 1.94438847e-01 9.68059168e-01 -1.84698637e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4942 2.4606 -0.4695 2.5532 -69.4403 -66.2405 -80.8666 -4.5649 -1.8226 -2.5707 2.7422 5.9420 -8.6841 -4.5649 -1.8226 -2.5707 -40.2150 22.4990 3.2113 -26.6204 3.0626 7.8579 -0.1824 -3.9928 -6.0840 3.9904 -2397.1607 -693.5734 -336.6358 44.1407 13.1893 43.1885 41.3814 50.7315 88.2938 -500.3112 -481.2260 -193.6005 5.9723 5.9306 20.3172 0 -536.3314065 6.322E-9 5.154E-5 2.0387406,4.4177097,-6.4564504,-3.3939255,-1.3550324,-1.91127 C01 [X(C11H14N2)] 0.1944388 0.9680592 -0.1846986 @ -0.000102270 -0.000108561 -0.000002207 -0.000049455 0.000018822 -0.000041443 0.000013924 0.000080324 0.000031581 0.000003765 -0.000086581 0.000057291 -0.000034263 0.000038931 -0.000105677 -0.000026565 -0.000006851 -0.000008951 0.000018309 -0.000054525 0.000007475 -0.000033387 0.000051510 0.000010838 0.000048069 -0.000030664 -0.000041744 -0.000043351 -0.000034685 0.000215334 0.000133206 -0.000159953 -0.000020694 0.000056095 -0.000029927 -0.000022049 -0.000018506 0.000039524 0.000012545 0.000009830 0.000003680 0.000024884 -0.000007872 0.000021941 0.000025541 0.000018985 -0.000014557 -0.000025444 0.000029642 0.000017465 0.000045552 0.000005872 0.000009472 0.000013020 -0.000006533 0.000003137 0.000005841 0.000030461 0.000020921 -0.000090565 -0.000015121 0.000043859 -0.000096014 0.000019902 0.000082749 -0.000034479 0.000014922 0.000008416 -0.000007914 -0.000032122 0.000054032 0.000007965 -0.000014742 0.000031094 0.000016745 -0.000026485 0.000009918 0.000015580 0.000007689 -0.000009492 0.000006989 160.1311 AuxInfo=1/0/N:10,11,12,13,8,9,7,5,3,4,6,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3/rA:27NNC3C3CC3C3C3C3CCC3C3HHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s2s3;s4;s6;s1;s1;s8;s9s12;s5;s5;s7;s2;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2098 CBGUSER 000006890 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H14N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.1311 0 1 AuxInfo=1/0/N:10,11,12,13,8,9,7,5,3,4,6,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3/rA:27NNC3C3CC3C3C3C3CCC3C3HHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s2s3;s4;s6;s1;s1;s8;s9s12;s5;s5;s7;s2;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5765.inp" -scrdir="/scratch/" chk=000006890-Freq.chk nprocshared=8 mem=21GB #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 000006890 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 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 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 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000234 0.000067 0.037246 0.015465 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.862805e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 760.3050628347 158 368 158 47 47 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.1311 AuxInfo=1/0/N:10,11,12,13,8,9,7,5,3,4,6,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3/rA:27NNC3C3CC3C3C3C3CCC3C3HHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s2s3;s4;s6;s1;s1;s8;s9s12;s5;s5;s7;s2;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.695306 0.000000 2.504725 2.288721 0.000000 3.201796 2.285815 1.454891 0.000000 1.488078 3.747134 1.507101 2.653172 0.000000 4.496487 1.401283 2.334007 1.440483 3.801388 0.000000 3.690079 1.403596 1.394275 2.284589 2.587034 2.285008 0.000000 3.433631 3.622862 2.642070 1.420565 3.349223 2.465870 3.689884 0.000000 5.633646 2.555575 3.687418 2.500624 5.095286 1.412848 3.671736 2.888184 0.000000 1.475547 4.772814 3.005802 3.676712 2.472477 4.710726 3.850444 4.056723 5.814743 0.000000 1.475188 6.060220 3.803164 4.549521 2.449646 5.893020 4.948776 4.605755 7.018824 2.449076 0.000000 4.796363 4.177734 3.854216 2.434906 4.736099 2.798556 4.649552 1.408424 2.472506 5.271570 5.951550 0.000000 5.732910 3.767502 4.257325 2.832046 5.451414 2.410777 4.642485 2.470617 1.410019 6.030939 7.020437 1.427441 0.000000 2.093518 4.292812 2.150932 3.000508 1.109440 4.208260 3.245608 3.446093 5.405681 3.396037 2.582791 4.803717 5.625474 0.000000 2.168618 4.055321 2.152531 3.536333 1.123297 4.458136 2.696074 4.414945 5.834624 2.789270 2.777303 5.775928 6.368199 1.788413 0.000000 4.157728 2.175483 2.246600 3.353835 2.994190 3.311996 1.088857 4.740463 4.654991 4.208490 5.256654 5.737179 5.702594 3.674678 2.665180 0.000000 5.652634 1.017107 3.264784 3.270205 4.676333 2.156873 2.158610 4.552216 2.919300 5.623071 7.008315 4.936478 4.282394 5.224843 4.850222 2.557052 0.000000 2.915154 4.465747 2.965393 2.180241 3.154046 3.459379 4.239517 1.094399 3.982300 3.750426 3.854784 2.189688 3.469635 3.111307 4.275227 5.202692 5.446050 0.000000 6.610759 2.903441 4.528853 3.499117 5.997314 2.197589 4.224203 3.984193 1.096030 6.692077 8.019362 3.468531 2.185550 6.341824 6.632518 5.078576 2.880632 5.078271 0.000000 2.117698 5.696154 3.975420 4.405263 3.419254 5.471365 4.887787 4.489243 6.426357 1.104907 2.683661 5.587754 6.456048 4.202855 3.807857 5.294434 6.547270 4.036385 7.327762 0.000000 2.118267 3.982261 2.624664 3.081775 2.697986 3.896855 3.291052 3.604710 4.939906 1.102721 3.398917 4.684097 5.252154 3.702737 3.113399 3.778113 4.787790 3.584943 5.754381 1.788875 0.000000 2.175205 5.104553 3.472889 4.429321 2.821700 5.327520 4.026227 5.023597 6.532261 1.120958 2.784421 6.263952 6.918143 3.796341 2.674203 4.089266 5.852669 4.773487 7.327102 1.802186 1.800581 0.000000 2.179085 6.415122 4.233610 5.232965 2.794912 6.477304 5.163588 5.511598 7.707692 2.799099 1.121227 6.891983 7.864501 3.011848 2.654858 5.239172 7.293836 4.861355 8.651079 3.137024 3.812052 2.669273 0.000000 2.122344 6.326897 4.041341 4.680969 2.676292 6.071540 5.256516 4.600519 7.146649 3.402233 1.105331 5.919094 7.058134 2.323892 3.114637 5.618044 7.297161 3.764136 8.174973 3.672096 4.224126 3.808007 1.800314 0.000000 2.120094 6.811610 4.610479 5.163531 3.405351 6.521948 5.791069 5.004108 7.540279 2.676789 1.104743 6.247267 7.399699 3.587287 3.795258 6.155394 7.768419 4.150508 8.562561 2.434896 3.671962 3.104619 1.798335 1.788498 0.000000 5.347139 5.272670 4.788983 3.431399 5.480440 3.894194 5.692024 2.171682 3.452838 5.869231 6.345853 1.095907 2.181335 5.448181 6.568973 6.774469 6.027679 2.525045 4.358185 6.016817 5.384253 6.926927 7.367905 6.238249 6.499335 0.000000 6.770499 4.699330 5.351724 3.927865 6.539689 3.409391 5.680219 3.453522 2.169153 7.033344 8.032441 2.185096 1.096028 6.682339 7.464017 6.721254 5.076022 4.364829 2.510396 7.383192 6.234752 7.941599 8.909515 8.047527 8.352126 2.497682 0.000000 C11H14N2 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 0 160.1311 AuxInfo=1/0/N:10,11,12,13,8,9,7,5,3,4,6,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3/rA:27NNC3C3CC3C3C3C3CCC3C3HHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s2s3;s4;s6;s1;s1;s8;s9s12;s5;s5;s7;s2;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4446875 0.5376852 0.4325003 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= 5671 NPrTT= 28756 LenC2= 5358 LenP2D= 18461. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 6.52D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 157 157 157 157 157 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -536.115017330949 -536.163350702127 -0.048333371178 -536.278656818431 -0.115306116305 -535.906448823907 0.372207994525 -536.288962912666 -0.382514088759 -536.330883734027 -0.041920821361 -536.331338205538 -0.000454471512 -536.331382063552 -0.000043858013 -536.331385164820 -0.000003101268 -536.331428200186 -0.000043035367 -536.331428440313 -0.000000240127 -536.331428405996 0.000000034318 -536.331428550634 -0.000000144638 -536.331428556896 -0.000000006262 -536.331428557204 -0.000000000308 -536.331428557281 -0.000000000077 -536.331428557282 0.000000000000 -536.331428557 17 5.335528847444e+02 -2.766978978845e+03 9.367896027083e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001373. IVT= 95972 IEndB= 95972 NGot= 2818572288 MDV= 2739580676 LenX= 2739580676 LenY= 2739555271 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571856 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80913366. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.21D-15 1.19D-09 XBig12= 3.44D+02 1.18D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.21D-15 1.19D-09 XBig12= 6.61D+01 1.22D+00. 81 vectors produced by pass 2 Test12= 6.21D-15 1.19D-09 XBig12= 6.14D-01 9.32D-02. 81 vectors produced by pass 3 Test12= 6.21D-15 1.19D-09 XBig12= 1.76D-04 1.09D-03. 48 vectors produced by pass 4 Test12= 6.21D-15 1.19D-09 XBig12= 1.89D-08 1.22D-05. 5 vectors produced by pass 5 Test12= 6.21D-15 1.19D-09 XBig12= 1.13D-12 1.16D-07. 2 vectors produced by pass 6 Test12= 6.21D-15 1.19D-09 XBig12= 5.60D-16 2.35D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 379 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.711 9.793 147.819 -10.435 1.921 78.213 279.726 19.287 317.713 -28.967 9.444 122.780 (Enter /mnt/data/applications/G09/g09/l716.exe) PT888.700S 2017-04-14T10:10:03.000+02:00 -14.03779 -13.98233 -9.93040 -9.92683 -9.91816 -9.90444 -9.89843 -9.89794 -9.89337 -9.89321 -9.89310 -9.88807 -9.88712 -0.89080 -0.82809 -0.75273 -0.71368 -0.65870 -0.65180 -0.62754 -0.62400 -0.55710 -0.53689 -0.52740 -0.49098 -0.47576 -0.43133 -0.41672 -0.41341 -0.40413 -0.39673 -0.37457 -0.37190 -0.36574 -0.35503 -0.33889 -0.32924 -0.32111 -0.31525 -0.31019 -0.30075 -0.28644 -0.28420 -0.23476 -0.19320 -0.17355 -0.15392 -0.03644 -0.00278 0.02568 0.05367 0.08497 0.10470 0.10816 0.11603 0.12316 0.12601 0.13441 0.14404 0.14849 0.15414 0.15832 0.16620 0.16883 0.17202 0.18335 0.19347 0.20322 0.20702 0.21421 0.22746 0.23761 0.24128 0.25273 0.26066 0.26443 0.27949 0.29073 0.30019 0.31360 0.32039 0.32500 0.33661 0.35099 0.35834 0.36001 0.37096 0.37381 0.38529 0.38883 0.39089 0.39493 0.40468 0.41185 0.42070 0.43060 0.44050 0.45619 0.46381 0.47973 0.48809 0.52505 0.53224 0.54376 0.57707 0.58198 0.59840 0.61268 0.63383 0.64506 0.68268 0.69138 0.71110 0.74513 0.79266 0.80759 0.83304 0.84126 0.86326 0.90148 0.92967 0.93891 0.95439 0.96385 0.97214 0.98651 0.99841 1.02724 1.04985 1.09492 1.10920 1.13106 1.13557 1.15482 1.16053 1.16880 1.21450 1.21899 1.27274 1.28501 1.31543 1.37815 1.45728 1.47886 1.52376 22.32455 22.51578 22.54832 22.58177 22.59139 22.60673 22.63826 22.67299 22.69678 22.75770 22.80364 31.50079 31.52844 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 N N C C C C C C C C C C C H H H H H H H H H H H H H H -0.083822 -0.409115 0.402935 0.102885 -0.503885 0.223194 -0.448840 -0.400254 -0.354854 -0.627142 -0.614612 -0.251663 -0.218207 0.220563 0.182813 0.269342 0.301836 0.261880 0.224066 0.219649 0.254520 0.179726 0.183467 0.224223 0.224633 0.218099 0.218563 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N N C C C C C C C C C C C -0.083822 -0.107279 0.402935 0.102885 -0.100509 0.223194 -0.179498 -0.138374 -0.130788 0.026752 0.017712 -0.033564 0.000356 0.00000 9.09144964e-02 9.94705400e-01 1.07706723e-01 1.63711087e+02 9.79263228e+00 1.47818620e+02 -1.04347607e+01 1.92062349e+00 7.82126075e+01 -4.8273 -0.0004 -0.0004 -0.0003 7.1519 10.2932 48.3350 72.8684 83.4674 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 48.1852 72.8184 83.4559 174.9833 219.2908 223.8573 241.7051 261.7129 319.6356 336.7290 343.1847 423.3907 433.3376 466.1786 503.9874 534.2428 575.7456 593.4096 627.7390 735.0639 751.3240 756.9426 773.2327 795.0022 820.3852 855.8916 869.1565 936.4294 973.3489 975.2537 1009.2007 1017.3915 1035.8743 1067.8270 1092.7789 1095.4420 1129.6262 1137.0872 1165.1643 1173.1997 1227.2140 1244.5480 1259.1254 1268.4687 1296.6329 1348.7520 1366.8566 1390.5668 1416.7461 1420.8018 1439.7229 1457.1665 1458.9445 1460.8122 1474.1533 1475.4342 1482.8989 1486.7285 1566.2007 1587.8031 1632.0192 2816.3589 2838.8383 2855.3609 2978.1597 3014.3806 3026.1435 3074.1937 3089.1175 3122.0220 3134.0362 3151.3110 3165.5516 3218.6043 3613.8109 3.1949 3.0126 3.7197 3.4472 3.6524 1.6909 1.0594 1.7004 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