Gaussian 09 GINC-KIMIK2064 CBGUSER 000022855 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 164.14139999999998 0 1 AuxInfo=1/0/N:6,11,8,9,7,10,5,4,2,3,1/CRV:6.3,10.1/rA:25SOO1NNCCCCC3CHHHHHHHHHHHHHH/rB:;;;;;s4s6;s1s6;s1;s2s3s7;s5s9;s6;s6;s7;s8;s8;s9;s9;s11;s11;s4;s4;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16674.inp" -scrdir="/scratch/" chk=000022855.chk nprocshared=4 mem=3GB #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 000022855 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 32 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 2 2 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 (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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 9 11 11 8 9 10 25 10 7 21 22 11 23 24 7 8 12 13 10 14 15 16 11 17 18 19 20 1.8172 1.8072 1.3584 0.9809 1.2246 1.4664 1.0199 1.0197 1.4599 1.0192 1.0191 1.5354 1.5315 1.0992 1.0986 1.5183 1.0942 1.0956 1.0945 1.5237 1.0958 1.0956 1.0957 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 10 7 7 21 11 11 23 7 7 7 8 8 12 4 4 4 6 6 10 1 1 1 6 6 15 1 1 1 11 11 17 2 2 3 5 5 5 9 9 19 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 9 25 21 22 22 23 24 24 8 12 13 12 13 13 6 10 14 10 14 14 6 15 16 15 16 16 11 17 18 17 18 18 3 7 7 9 19 20 19 20 20 98.3017 111.8794 109.9182 109.3846 105.759 109.6848 109.3325 106.2658 115.5301 109.3665 109.4549 107.0531 108.953 106.0483 109.2251 106.5051 107.8394 111.1528 112.5128 109.3732 113.1758 108.0404 109.2015 108.4911 110.3444 107.3972 110.3398 108.798 108.9206 110.2227 110.1781 108.3339 122.6199 112.3349 125.0331 109.8467 108.5585 108.8665 110.6896 110.827 107.9883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 8 25 25 21 21 21 22 22 22 23 23 23 24 24 24 8 8 8 12 12 12 13 13 13 7 7 7 12 12 12 13 13 13 4 4 6 6 14 14 1 1 1 17 17 17 18 18 18 1 1 1 1 1 1 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 9 9 9 10 10 7 7 7 7 7 7 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 15 16 11 17 18 3 7 6 10 14 6 10 14 9 19 20 9 19 20 4 10 14 4 10 14 4 10 14 1 15 16 1 15 16 1 15 16 2 3 2 3 2 3 5 19 20 5 19 20 5 19 20 -179.9969 -59.8466 56.6669 -179.9946 -58.9563 58.9439 -0.3315 -179.1245 55.0389 -65.0884 177.6011 -60.6655 179.2072 61.8968 -60.8689 177.9732 60.6516 -177.0216 61.8205 -55.5012 -177.9949 -60.7659 62.286 -57.1734 60.0557 -176.8924 58.6076 175.8367 -61.1114 -61.1396 178.9676 61.5645 176.7941 56.9013 -60.5018 62.5217 -57.3711 -174.7742 -147.335 33.9065 93.7904 -84.968 -31.0469 150.1946 -179.9808 -60.1123 59.6798 59.8341 179.7026 -60.5052 -59.6718 60.1967 179.9888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 150 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 25 25 25 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= 4851 NPrTT= 23708 LenC2= 4443 LenP2D= 14597. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 4.05D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00186 0.00315 0.00381 0.00507 0.00564 0.00696 0.00919 0.01665 0.02237 0.02587 0.03487 0.04135 0.04372 0.04711 0.04799 0.04953 0.05331 0.05434 0.05659 0.05731 0.06085 0.06664 0.08810 0.09202 0.11013 0.11354 0.12310 0.12576 0.13430 0.14063 0.15375 0.15949 0.16066 0.16140 0.16442 0.16896 0.19183 0.20632 0.20875 0.21705 0.22986 0.23498 0.24136 0.25200 0.25343 0.27431 0.29442 0.29812 0.30359 0.33054 0.33882 0.33899 0.33998 0.34129 0.34275 0.34340 0.34439 0.34632 0.35174 0.37206 0.39919 0.44406 0.44445 0.44552 0.45835 0.48694 0.51402 0.91700 RFO step: Lambda=-2.24942561D-08. 1 2 0.00075573 0.00000041 0.00000027 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 3.59956 3.60021 2.65228 1.88379 2.36284 2.77518 1.93504 1.93089 2.78664 1.93340 1.93123 2.97068 2.91080 2.09768 2.09249 2.87872 2.08885 2.08383 2.08339 2.91173 2.08521 2.08131 2.09027 2.10682 1.76496 1.90260 1.99478 2.00256 1.99797 2.00426 2.01592 1.96998 2.01808 1.90284 1.85460 1.91673 1.90016 1.86468 1.99419 1.86744 1.91821 1.91200 1.86988 1.90086 1.95524 1.85518 1.87036 1.92702 1.95811 1.89360 1.90890 1.87278 1.90793 1.93672 1.92068 1.91607 2.12350 1.96388 2.19532 1.90921 1.88687 1.99382 1.90759 1.89952 1.86510 1.98898 -2.18800 -0.16584 -2.73734 -0.63509 1.44187 0.00257 -3.10733 1.40070 -0.71875 -2.78011 -0.95739 -3.07684 1.14498 -1.27682 2.93069 0.85704 2.66674 0.59106 -1.48259 2.90245 -1.28604 0.77336 -1.21168 0.88301 2.94242 0.79228 2.88698 -1.33680 -1.16002 3.05915 0.94462 2.96136 0.89734 -1.21719 0.92536 -1.13866 3.02999 -2.61090 0.56394 1.50174 -1.60661 -0.53825 2.63660 -3.13474 -1.07196 0.95907 1.08570 -3.13470 -1.10367 -1.03857 1.02422 3.05524 0.00001 0.00001 -0.00002 0.00001 0.00002 0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00005 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00011 -0.00002 0.00006 0.00002 0.00001 0.00005 0.00002 0.00002 0.00002 -0.00003 -0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00005 -0.00004 -0.00005 0.00007 0.00007 -0.00005 0.00004 -0.00005 0.00003 -0.00004 0.00004 0.00005 -0.00006 -0.00005 -0.00001 0.00004 -0.00002 0.00001 0.00000 -0.00001 0.00004 -0.00002 0.00003 -0.00002 -0.00001 -0.00024 -0.00029 -0.00034 0.00076 0.00075 0.00080 0.00004 0.00013 -0.00004 0.00003 -0.00008 -0.00014 -0.00008 -0.00018 -0.00001 -0.00006 -0.00006 -0.00012 -0.00017 -0.00017 0.00008 0.00003 0.00006 0.00007 0.00002 0.00006 0.00005 0.00000 0.00004 0.00013 0.00018 0.00024 0.00015 0.00020 0.00026 0.00013 0.00019 0.00025 -0.00028 -0.00018 -0.00023 -0.00013 -0.00019 -0.00009 0.00022 0.00028 0.00027 0.00017 0.00023 0.00022 0.00016 0.00022 0.00021 0.00002 0.00005 -0.00006 0.00000 0.00001 -0.00001 0.00002 0.00004 -0.00007 -0.00004 -0.00003 0.00009 -0.00003 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00008 -0.00003 -0.00001 -0.00002 0.00001 0.00020 0.00004 -0.00011 -0.00012 -0.00013 0.00008 0.00013 0.00008 -0.00004 -0.00003 -0.00007 0.00004 0.00009 0.00002 0.00007 0.00008 -0.00004 -0.00010 -0.00008 0.00007 0.00003 -0.00003 0.00001 0.00000 -0.00002 0.00002 -0.00006 0.00006 0.00001 -0.00002 -0.00004 0.00005 0.00002 0.00001 -0.00003 0.00011 0.00001 -0.00001 -0.00003 -0.00004 -0.00004 -0.00058 -0.00058 -0.00057 -0.00014 -0.00016 -0.00006 0.00002 0.00001 -0.00061 -0.00060 -0.00070 -0.00016 -0.00014 -0.00025 -0.00063 -0.00065 -0.00061 -0.00100 -0.00102 -0.00098 -0.00027 -0.00018 -0.00021 -0.00027 -0.00019 -0.00021 -0.00030 -0.00022 -0.00024 -0.00006 -0.00004 -0.00004 -0.00002 0.00001 0.00000 -0.00012 -0.00009 -0.00010 0.00035 0.00035 0.00027 0.00027 0.00039 0.00039 0.00043 0.00049 0.00040 0.00041 0.00046 0.00038 0.00038 0.00044 0.00035 0.00002 0.00006 -0.00003 0.00000 0.00000 -0.00002 0.00003 0.00004 -0.00007 -0.00004 -0.00003 0.00010 -0.00004 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00009 -0.00003 -0.00002 -0.00001 0.00000 0.00032 0.00003 -0.00005 -0.00010 -0.00012 0.00013 0.00016 0.00011 -0.00003 -0.00006 -0.00009 0.00005 0.00011 0.00002 0.00005 0.00007 0.00001 -0.00014 -0.00013 0.00014 0.00010 -0.00009 0.00005 -0.00005 0.00000 -0.00002 -0.00002 0.00011 -0.00005 -0.00007 -0.00006 0.00010 0.00000 0.00002 -0.00003 0.00010 0.00005 -0.00004 -0.00001 -0.00006 -0.00005 -0.00082 -0.00088 -0.00092 0.00063 0.00059 0.00074 0.00006 0.00015 -0.00065 -0.00057 -0.00078 -0.00030 -0.00022 -0.00043 -0.00063 -0.00071 -0.00067 -0.00112 -0.00120 -0.00115 -0.00019 -0.00016 -0.00014 -0.00020 -0.00016 -0.00015 -0.00025 -0.00022 -0.00020 0.00007 0.00014 0.00020 0.00013 0.00021 0.00026 0.00002 0.00009 0.00015 0.00007 0.00017 0.00005 0.00014 0.00020 0.00029 0.00065 0.00077 0.00068 0.00058 0.00069 0.00060 0.00054 0.00066 0.00056 3.59957 3.60027 2.65224 1.88379 2.36284 2.77516 1.93507 1.93093 2.78656 1.93337 1.93120 2.97077 2.91077 2.09769 2.09251 2.87871 2.08885 2.08382 2.08338 2.91183 2.08518 2.08129 2.09026 2.10682 1.76528 1.90262 1.99473 2.00246 1.99786 2.00438 2.01608 1.97008 2.01805 1.90278 1.85451 1.91678 1.90027 1.86470 1.99424 1.86752 1.91822 1.91186 1.86975 1.90100 1.95534 1.85509 1.87040 1.92697 1.95811 1.89358 1.90888 1.87289 1.90787 1.93665 1.92062 1.91616 2.12351 1.96390 2.19529 1.90931 1.88693 1.99379 1.90759 1.89945 1.86505 1.98816 -2.18887 -0.16676 -2.73671 -0.63449 1.44261 0.00263 -3.10718 1.40005 -0.71932 -2.78089 -0.95769 -3.07705 1.14456 -1.27746 2.92998 0.85637 2.66562 0.58987 -1.48374 2.90226 -1.28620 0.77322 -1.21188 0.88285 2.94227 0.79203 2.88676 -1.33701 -1.15995 3.05929 0.94482 2.96149 0.89755 -1.21693 0.92538 -1.13856 3.03014 -2.61083 0.56411 1.50178 -1.60647 -0.53805 2.63689 -3.13409 -1.07119 0.95974 1.08628 -3.13401 -1.10307 -1.03802 1.02488 3.05581 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000009 0.002902 0.000756 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.605867e-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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 9 11 11 8 9 10 25 10 7 21 22 11 23 24 7 8 12 13 10 14 15 16 11 17 18 19 20 1.9048 1.9052 1.4035 0.9969 1.2504 1.4686 1.024 1.0218 1.4746 1.0231 1.022 1.572 1.5403 1.11 1.1073 1.5234 1.1054 1.1027 1.1025 1.5408 1.1034 1.1014 1.1061 1.1149 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 10 7 7 21 11 11 23 7 7 7 8 8 12 4 4 4 6 6 10 1 1 1 6 6 15 1 1 1 11 11 17 2 2 3 5 5 5 9 9 19 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 9 25 21 22 22 23 24 24 8 12 13 12 13 13 6 10 14 10 14 14 6 15 16 15 16 16 11 17 18 17 18 18 3 7 7 9 19 20 19 20 20 101.1248 109.0107 114.2926 114.738 114.4754 114.8354 115.5036 112.8713 115.6272 109.0245 106.2609 109.8205 108.8711 106.8384 114.2584 106.9967 109.9054 109.5494 107.1361 108.9115 112.0272 106.2938 107.1637 110.41 112.1912 108.4954 109.3718 107.3023 109.3161 110.9659 110.0468 109.7825 121.6677 112.5218 125.7826 109.3897 108.1099 114.2377 109.2971 108.8342 106.8623 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 8 8 8 25 25 21 21 21 22 22 22 23 23 23 24 24 24 8 8 8 12 12 12 13 13 13 7 7 7 12 12 12 13 13 13 4 4 6 6 14 14 1 1 1 17 17 17 18 18 1 1 1 1 1 1 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 8 8 8 9 9 9 10 10 7 7 7 7 7 7 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 6 15 16 11 17 18 3 7 6 10 14 6 10 14 9 19 20 9 19 20 4 10 14 4 10 14 4 10 14 1 15 16 1 15 16 1 15 16 2 3 2 3 2 3 5 19 20 5 19 20 5 19 113.9601 -125.3629 -9.5021 -156.8378 -36.3877 82.6133 0.1473 -178.0369 80.2542 -41.1813 -159.2888 -54.8544 -176.2899 65.6026 -73.1567 167.916 49.1045 152.7927 33.8654 -84.9461 166.2982 -73.6846 44.3105 -69.4243 50.5929 168.588 45.3945 165.4117 -76.5932 -66.464 175.2763 54.1225 169.6735 51.4138 -69.74 53.0195 -65.2403 173.6059 -149.5936 32.3115 86.0431 -92.0518 -30.8393 151.0658 -179.6076 -61.4188 54.9506 62.2061 -179.6051 -63.2358 -59.5055 58.6833 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.14139999999998 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4.847455 3.320803 1.101382 5.027277 2.179592 5.381953 5.143257 4.232966 3.820012 2.939924 1.803687 0.000000 2.994625 5.493407 7.466319 6.691352 2.100491 5.634979 5.602799 4.713052 2.173498 6.220406 1.106124 6.657279 5.772950 4.644612 5.293380 4.789737 3.098131 2.500747 0.000000 2.929142 4.469275 6.265786 5.321091 2.183416 4.870371 4.404147 4.385765 2.173990 5.044974 1.114881 5.930391 5.037145 3.331403 5.244399 4.475906 2.542740 3.090284 1.783788 0.000000 5.409538 3.896969 2.428740 1.023979 7.723528 2.983625 2.107724 4.431898 6.102113 2.529731 6.847712 2.933142 3.196601 2.983533 5.138466 4.717799 5.447508 6.947270 7.609648 6.264608 0.000000 4.630508 4.455188 3.788189 1.021785 7.212925 2.801043 2.111064 4.178542 5.616724 3.341278 6.134299 3.237440 2.484094 2.511739 4.879414 4.772294 5.224846 6.564282 6.735157 5.411834 1.720330 0.000000 4.569920 4.398973 6.574718 6.618863 1.023112 6.188124 5.545803 5.520065 2.833550 5.495052 2.118639 7.059118 6.724026 4.635707 6.407172 5.085566 2.707420 3.208694 2.988431 2.497768 7.381613 7.036171 0.000000 4.908679 5.872459 8.049197 7.754690 1.021965 7.112173 6.688864 6.273780 3.351750 6.893709 2.125248 8.069764 7.473832 5.696732 7.012270 6.004921 3.751871 3.508915 2.333749 2.710542 8.611045 8.000531 1.704093 0.000000 4.968252 0.996858 2.387778 4.322350 5.383912 4.025065 3.295982 4.040499 4.256313 1.968530 5.245327 4.163831 5.062732 3.477123 4.913528 3.230993 3.182521 4.655614 6.247516 5.284157 4.434708 5.246827 4.811226 6.373155 0.000000 1.2345429 0.4896531 0.4135277 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= 142 143 143 143 143 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4851 NPrTT= 23708 LenC2= 4515 LenP2D= 14902. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 4.05D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 143 143 143 143 143 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -894.007339431209 -893.997836828115 0.009502603094 -894.221455693608 -0.223618865494 -894.002447896347 0.219007797261 -894.282023899984 -0.279576003637 -894.312204857115 -0.030180957131 -894.313265938452 -0.001061081337 -894.313323740849 -0.000057802398 -894.313329496254 -0.000005755404 -894.313341156502 -0.000011660248 -894.313341249219 -0.000000092718 -894.313341291397 -0.000000042178 -894.313341334254 -0.000000042857 -894.313341334994 -0.000000000741 -894.313341335012 -0.000000000018 -894.313341335014 -0.000000000002 -894.313341335031 -0.000000000017 -894.313341335 17 8.917105367452e+02 -3.573032464934e+03 1.053784251134e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 402653184 MDV= 344986339 LenX= 344986339 LenY= 344964582 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.80707003e-01 -1.77256453e-01 2.64114623e-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 16 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009973446 0.011671596 -0.036611816 -0.024475377 -0.005878729 -0.015385756 0.031182749 -0.010186713 0.025108559 0.009781549 0.007108285 -0.006264660 -0.011507316 -0.002958667 0.007970807 -0.017918592 -0.003365901 0.004101143 0.009293217 0.001888769 -0.000565381 0.009391180 0.003605967 0.018221626 -0.015309186 -0.004049959 0.008263694 -0.011739644 0.018872563 -0.011406783 0.002003854 0.000819042 -0.002138181 0.005776029 -0.001465818 0.003845321 0.000542452 0.004548740 -0.005124724 -0.006880781 -0.001376209 -0.001570669 -0.002888051 0.003652179 0.005986494 0.000633813 -0.007436675 0.002076730 0.000665506 -0.007234135 0.003515065 -0.004605380 0.002398983 0.004470653 0.000806823 0.006199308 -0.001729586 0.012678526 -0.001561775 -0.011721138 0.009521416 -0.007435665 0.007900525 -0.000323555 0.007973361 -0.010244359 0.002024207 -0.008077976 0.009517861 -0.012421355 0.003523493 -0.002993206 0.003794468 -0.011234064 0.004777781 0.036611816 0.010305884 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -894.332664557127 -894.332722355382 -0.000057798255 -894.332722309001 0.000000046382 -894.332898155084 -0.000175846084 -894.332896403434 0.000001751650 -894.332898536227 -0.000002132793 -894.332898535557 0.000000000671 -894.332898552967 -0.000000017410 -894.332898553083 -0.000000000117 -894.332898553112 -0.000000000028 -894.332898553139 -0.000000000027 -894.332898553 11 8.908801277273e+02 -3.576716186170e+03 1.056292722589e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 402653184 MDV= 344986339 LenX= 344986339 LenY= 344964582 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= 10731 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 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 -88.064378 -18.824077 -18.777481 -13.976149 -13.973539 -10.045493 -9.951573 -9.924337 -9.923960 -9.911285 -9.909798 -7.665110 -5.688537 -5.683814 -5.674035 -1.028001 -0.947759 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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 H 1S 2S 13 H 1S 2S 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|13 H 1S|2S|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 0.74104 1.22737 0.97755 1.00897 1.06551 0.87836 1.79379 1.79511 1.80626 0.21196 0.21215 0.21021 0.63600 0.64772 0.79333 0.49876 0.55937 0.81693 1.13238 0.85935 0.95377 0.89235 1.15847 1.06263 1.22150 0.39371 0.28477 0.46966 1.13254 0.85915 0.97776 0.84985 1.09233 1.21969 1.06279 0.25965 0.39694 0.38321 1.15923 0.83125 0.82458 0.77384 0.93866 1.06177 1.09675 0.18465 0.32673 0.40778 1.15926 0.83130 0.82766 0.74990 0.95021 0.92086 1.21652 0.17914 0.17823 0.57077 1.17436 0.81416 0.72970 0.60992 0.87984 0.88434 0.87650 0.13366 0.15726 0.13170 1.17434 0.81413 0.73510 0.56560 0.90510 0.84067 0.85438 0.08356 0.05221 0.07978 1.17435 0.81424 0.71519 0.78523 0.80806 0.94578 0.87837 0.11075 0.25769 0.18281 1.17440 0.81413 0.72330 0.76439 0.89956 0.80913 0.91431 0.17022 0.16096 0.20099 1.17472 0.81387 0.81576 0.24266 0.80317 0.87363 0.73232 0.07370 0.11978 0.17531 1.17435 0.81435 0.73109 0.61123 0.89451 0.82405 0.89919 0.13588 0.09929 0.16320 0.51020 0.27259 0.51053 0.26223 0.50962 0.23432 0.51111 0.22627 0.50896 0.22008 0.50841 0.21287 0.51071 0.21822 0.51491 0.26787 0.51241 0.28307 0.49358 0.20936 0.50109 0.22620 0.50208 0.22966 0.50160 0.21755 0.47129 0.14900 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 S O O N N C C C C C C H H H H H H H H H H H H H H 0.119616 -0.428583 -0.233931 -0.605238 -0.583843 -0.391438 -0.104875 -0.672475 -0.631390 0.175074 -0.347138 0.217212 0.227238 0.256056 0.262620 0.270958 0.278726 0.271070 0.217223 0.204519 0.297057 0.272715 0.268262 0.280853 0.379712 0.00000 -2.56384252e-01 -1.67160475e-01 5.50061815e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6517 -0.4249 0.1398 0.7904 -77.3621 -71.1982 -73.9118 10.5649 7.7880 -1.7075 -3.2048 2.9592 0.2456 10.5649 7.7880 -1.7075 33.2356 -79.3432 -22.2205 36.3596 4.2171 -49.2265 20.2107 -17.4953 -14.0952 -11.0589 -2271.8001 -747.4362 -435.3644 134.9354 123.4657 96.4748 -95.3429 13.3360 -76.5771 -569.0282 -462.8685 -182.8805 3.3187 18.6538 40.9542 0 -894.3328986 4.674E-9 1.445E-5 -2.3826594,2.2000914,0.182568,7.8547222,5.7902121,-1.2694919 C01 [X(C6H14N2O2S1)] -0.2563843 -0.1671605 0.0550062 @ -0.000003461 -0.000001093 -0.000003171 0.000018153 0.000012426 -0.000001272 0.000016168 -0.000004652 0.000012332 -0.000011402 -0.000049499 -0.000027197 0.000009405 0.000009771 -0.000018845 -0.000015853 0.000013337 0.000029438 0.000012069 -0.000025846 -0.000015216 0.000006406 -0.000000186 0.000001901 0.000015603 0.000004929 0.000018718 -0.000044905 0.000006797 0.000011917 -0.000034078 -0.000022874 0.000000694 0.000008335 -0.000001921 -0.000003945 0.000009618 -0.000000808 -0.000025955 -0.000006210 0.000012562 0.000008067 0.000004696 0.000012122 -0.000017037 0.000003574 0.000012135 -0.000004530 -0.000004003 0.000005836 -0.000003357 -0.000003722 0.000007500 -0.000002521 0.000005869 0.000004340 -0.000007705 0.000005956 -0.000008462 0.000000453 0.000021542 0.000000743 0.000010168 -0.000002151 0.000012490 -0.000012643 -0.000007301 0.000005074 0.000012703 -0.000001248 -0.000002326 0.000021041 -0.000003060 -0.000002395 0.000015964 164.14139999999998 AuxInfo=1/0/N:6,11,8,9,7,10,5,4,2,3,1/CRV:6.3,10.1/rA:25SOO1NNCCCCC3CHHHHHHHHHHHHHH/rB:;;;;;s4s6;s1s6;s1;s2s3s7;s5s9;s6;s6;s7;s8;s8;s9;s9;s11;s11;s4;s4;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000022855 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C6H14N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 164.14139999999998 0 1 AuxInfo=1/0/N:6,11,8,9,7,10,5,4,2,3,1/CRV:6.3,10.1/rA:25SOO1NNCCCCC3CHHHHHHHHHHHHHH/rB:;;;;;s4s6;s1s6;s1;s2s3s7;s5s9;s6;s6;s7;s8;s8;s9;s9;s11;s11;s4;s4;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23068.inp" -scrdir="/scratch/" chk=000022855-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 000022855 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 32 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 2 2 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 (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| 0.000243 0.000053 0.114514 0.034206 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.508226e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 735.2104090440 146 332 146 48 48 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 25 25 25 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 0 164.14139999999998 AuxInfo=1/0/N:6,11,8,9,7,10,5,4,2,3,1/CRV:6.3,10.1/rA:25SOO1NNCCCCC3CHHHHHHHHHHHHHH/rB:;;;;;s4s6;s1s6;s1;s2s3s7;s5s9;s6;s6;s7;s8;s8;s9;s9;s11;s11;s4;s4;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.066905 0.000000 5.488759 2.318599 0.000000 4.610727 3.604894 2.792092 0.000000 4.153667 4.870100 7.069478 6.902455 0.000000 2.863860 3.209797 3.325972 2.554386 6.194423 0.000000 3.426391 2.434829 2.472135 1.468561 5.772023 1.572015 0.000000 1.904803 3.254210 4.199293 3.925445 5.362126 1.540331 2.634093 0.000000 1.905151 3.519877 5.557532 5.328727 2.461161 3.977983 4.000519 2.942492 0.000000 4.310980 1.403524 1.250360 2.405240 5.914242 2.528732 1.523353 3.228118 4.342261 0.000000 2.819773 4.514462 6.542661 5.961701 1.474626 5.092798 4.843571 4.283811 1.540822 5.310737 0.000000 3.841795 3.546912 3.089385 2.888562 7.119193 1.110046 2.200246 2.182739 4.875480 2.687105 6.096497 0.000000 2.969337 4.198711 4.189905 2.664791 6.634165 1.107299 2.161520 2.168422 4.453253 3.444574 5.380964 1.780567 0.000000 2.878164 2.509752 3.287136 2.117520 4.825365 2.171878 1.105373 2.742036 3.255321 2.152665 3.866088 3.081522 2.568902 0.000000 2.454153 4.225293 4.973520 4.729782 6.144750 2.184785 3.575159 1.102714 3.683817 4.150363 5.041940 2.471488 2.543842 3.788167 0.000000 2.466412 2.591604 3.884908 4.303338 5.035113 2.207013 2.882199 1.102485 2.732782 2.938094 4.215559 2.614919 3.102337 2.985847 1.789629 0.000000 2.469344 2.474459 4.626911 4.759609 2.746191 3.661596 3.399800 2.863098 1.103447 3.443332 2.192816 4.467674 4.341550 2.741129 3.782560 2.390635 0.000000 2.496155 4.076153 6.176893 6.243939 2.709762 4.610639 4.847455 3.320803 1.101382 5.027277 2.179592 5.381953 5.143257 4.232966 3.820012 2.939924 1.803686 0.000000 2.994626 5.493408 7.466320 6.691353 2.100491 5.634980 5.602799 4.713052 2.173499 6.220406 1.106123 6.657280 5.772951 4.644612 5.293381 4.789737 3.098131 2.500746 0.000000 2.929142 4.469274 6.265786 5.321091 2.183416 4.870371 4.404147 4.385765 2.173990 5.044973 1.114880 5.930391 5.037144 3.331402 5.244398 4.475905 2.542739 3.090283 1.783788 0.000000 5.409539 3.896969 2.428740 1.023979 7.723528 2.983625 2.107724 4.431897 6.102113 2.529731 6.847712 2.933142 3.196602 2.983533 5.138466 4.717800 5.447508 6.947270 7.609649 6.264608 0.000000 4.630508 4.455188 3.788189 1.021784 7.212924 2.801042 2.111063 4.178541 5.616724 3.341277 6.134299 3.237440 2.484094 2.511740 4.879414 4.772295 5.224846 6.564282 6.735158 5.411833 1.720330 0.000000 4.569920 4.398973 6.574719 6.618864 1.023112 6.188124 5.545803 5.520064 2.833551 5.495053 2.118640 7.059119 6.724026 4.635707 6.407172 5.085566 2.707420 3.208694 2.988431 2.497768 7.381613 7.036172 0.000000 4.908679 5.872459 8.049198 7.754690 1.021965 7.112173 6.688864 6.273780 3.351751 6.893709 2.125248 8.069765 7.473832 5.696732 7.012271 6.004921 3.751872 3.508914 2.333749 2.710543 8.611046 8.000532 1.704093 0.000000 4.968252 0.996857 2.387778 4.322350 5.383912 4.025065 3.295982 4.040498 4.256313 1.968530 5.245327 4.163831 5.062733 3.477123 4.913527 3.230993 3.182521 4.655614 6.247516 5.284156 4.434708 5.246826 4.811226 6.373155 0.000000 C6H14N2O2S 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 0 164.14139999999998 AuxInfo=1/0/N:6,11,8,9,7,10,5,4,2,3,1/CRV:6.3,10.1/rA:25SOO1NNCCCCC3CHHHHHHHHHHHHHH/rB:;;;;;s4s6;s1s6;s1;s2s3s7;s5s9;s6;s6;s7;s8;s8;s9;s9;s11;s11;s4;s4;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.2345427 0.4896531 0.4135277 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= 4851 NPrTT= 23708 LenC2= 4515 LenP2D= 14902. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 4.05D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -894.029735941381 -893.994029163961 0.035706777419 -894.233228408594 -0.239199244632 -893.987722833728 0.245505574866 -894.302162510168 -0.314439676440 -894.331663990517 -0.029501480349 -894.332898886642 -0.001234896125 -894.332959658313 -0.000060771670 -894.332966293584 -0.000006635271 -894.332871710685 0.000094582899 -894.332871886981 -0.000000176296 -894.332871935836 -0.000000048855 -894.332872009055 -0.000000073219 -894.332872042322 -0.000000033267 -894.332872042577 -0.000000000255 -894.332872042612 -0.000000000035 -894.332872042620 -0.000000000008 -894.332872043 17 8.908802551057e+02 -3.576716224613e+03 1.056292688420e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255278. IVT= 84544 IEndB= 84544 NGot= 402653184 MDV= 344986095 LenX= 344986095 LenY= 344964338 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= 10731 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59178128. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.03D-15 1.28D-09 XBig12= 1.46D+02 5.66D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.03D-15 1.28D-09 XBig12= 8.19D+01 3.85D+00. 75 vectors produced by pass 2 Test12= 6.03D-15 1.28D-09 XBig12= 9.32D-02 4.38D-02. 75 vectors produced by pass 3 Test12= 6.03D-15 1.28D-09 XBig12= 3.98D-05 6.83D-04. 40 vectors produced by pass 4 Test12= 6.03D-15 1.28D-09 XBig12= 2.79D-09 5.99D-06. 4 vectors produced by pass 5 Test12= 6.03D-15 1.28D-09 XBig12= 2.58D-13 8.59D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 344 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 127.388 -7.774 100.426 -2.244 -5.134 82.109 207.225 -9.290 163.427 -8.782 -16.008 132.259 (Enter /mnt/data/applications/G09/g09/l716.exe) PT776.400S 2017-04-28T08:49:06.000+02:00 -88.06438 -18.82408 -18.77749 -13.97612 -13.97354 -10.04550 -9.95156 -9.92433 -9.92396 -9.91128 -9.90980 -7.66512 -5.68854 -5.68382 -5.67404 -1.02801 -0.94776 -0.81435 -0.79869 -0.73017 -0.68827 -0.65171 -0.60717 -0.56181 -0.53298 -0.51680 -0.48214 -0.44840 -0.43745 -0.42747 -0.41108 -0.40377 -0.39732 -0.38972 -0.38014 -0.36275 -0.35184 -0.33709 -0.33588 -0.31934 -0.31028 -0.29584 -0.28675 -0.25867 -0.24494 -0.18773 -0.17628 -0.17374 -0.06090 0.01050 0.01965 0.02629 0.06565 0.07802 0.09895 0.10480 0.11309 0.11803 0.12669 0.13963 0.14471 0.15543 0.15949 0.16601 0.18448 0.18679 0.19703 0.20068 0.20734 0.21513 0.22072 0.23272 0.26537 0.27142 0.29215 0.30591 0.31294 0.31817 0.32899 0.33268 0.34104 0.36468 0.38207 0.39418 0.41155 0.42677 0.44036 0.45545 0.46888 0.48540 0.49684 0.50385 0.53734 0.54281 0.57485 0.59209 0.60929 0.62685 0.63983 0.67054 0.68458 0.70253 0.75681 0.77477 0.78709 0.79967 0.82426 0.84100 0.88643 0.91442 0.92512 0.94258 0.94535 0.97709 0.98600 0.99468 1.00848 1.05375 1.08377 1.11213 1.12829 1.14884 1.16235 1.21567 1.25109 1.28770 1.31816 1.39526 1.43212 1.60729 1.71661 5.16602 5.18798 5.27182 7.41740 22.37839 22.51148 22.52354 22.61634 22.63562 22.65181 31.45548 31.48682 41.44814 41.52425 191.65347 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 S O O N N C C C C C C H H H H H H H H H H H H H H 0.119555 -0.428582 -0.233885 -0.605216 -0.583824 -0.391643 -0.104620 -0.672273 -0.631420 0.174918 -0.347113 0.217244 0.227274 0.256007 0.262595 0.270926 0.278716 0.271069 0.217220 0.204519 0.297028 0.272682 0.268257 0.280847 0.379722 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S O O N N C C C C C C 0.119555 -0.048861 -0.233885 -0.035506 -0.034720 0.052875 0.151387 -0.138753 -0.081635 0.174918 0.074625 0.00000 -2.48447372e-01 1.55963584e-01 -1.03527860e-01 1.27388286e+02 -7.77445713e+00 1.00426314e+02 -2.24371254e+00 -5.13406909e+00 8.21092061e+01 -20.4158 -4.2775 -3.6414 -0.0007 0.0015 0.0024 11.3691 32.6117 44.1719 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -15.0976 32.5330 44.0026 64.6538 92.9516 107.1559 142.0918 189.1145 197.6887 228.2672 264.8684 276.7711 296.3272 312.3710 363.0491 405.8286 490.8643 531.8641 558.4838 595.0320 605.9824 624.3270 699.7700 708.5019 742.5944 785.9569 837.3593 941.7030 948.1834 982.9083 1016.5781 1048.3386 1049.4928 1085.2260 1105.5770 1112.5158 1144.2027 1162.6076 1201.2787 1225.4514 1251.0719 1274.1973 1287.2034 1299.1979 1309.3289 1322.3754 1374.4732 1403.1335 1446.1928 1447.8194 1462.3599 1485.9334 1608.7431 1638.3869 1673.1334 2910.8051 2971.0370 3022.5614 3026.5552 3029.4132 3035.1097 3041.4092 3101.8613 3111.2278 3478.7703 3483.2225 3495.9292 3613.3606 3618.1239 4.2598 8.1510 3.8460 2.1756 4.3588 3.7002 4.3617 1.8369 1.4459 1.5735 2.8583 2.1704 2.7934 2.5790 3.8870 3.9125 2.6669 1.7480 1.3050 2.8401 1.7122 2.8617 3.6715 4.1115 2.4931 1.1002 2.0922 1.4769 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