Gaussian 09 GINC-KIMIK2080 CBGUSER 000149504 EM64L-G09RevD.01 30-Jul-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 160.0865 0 1 AuxInfo=1/0/N:8,9,7,11,6,10,12,4,5,1,2,3/E:(1,2)/CRV:6.3,7.3,10.1,11.1/rA:26O1O1ONNCCCCC3CC3HHHHHHHHHHHHHH/rB:;;;s3;;s6;s6;s6;s1s4s7;s4;s2s5s11;s6;s7;s7;s8;s8;s8;s9;s9;s9;s4;s11;s11;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29778.inp" -scrdir="/scratch/" chk=000149504.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 000149504 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 2 2 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 (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 1 2 3 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 10 12 5 26 10 11 22 12 25 7 8 9 13 10 14 15 16 17 18 19 20 21 12 23 24 1.228 1.2287 1.4015 0.9721 1.3874 1.4447 1.0156 1.3738 1.0137 1.5361 1.5309 1.5301 1.0967 1.521 1.097 1.0973 1.0956 1.095 1.0947 1.0959 1.095 1.0929 1.5125 1.0945 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 10 10 11 3 3 12 7 7 7 8 8 9 6 6 6 10 10 14 6 6 6 16 16 17 6 6 6 19 19 20 1 1 4 4 4 4 12 12 23 2 2 5 3 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 12 12 12 26 11 22 22 12 25 25 8 9 13 9 13 13 10 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 4 7 7 12 23 24 23 24 24 5 11 11 100.3036 122.8148 119.6407 117.5415 115.76 117.3568 126.7627 111.3627 110.061 108.1838 109.6859 108.7876 108.698 113.762 110.1852 109.6211 109.8982 107.0396 106.0 110.2227 110.8137 112.2816 107.65 107.3679 108.3296 109.9847 111.2242 112.2788 107.4185 107.0205 108.709 125.0619 123.3139 111.6088 109.4946 109.5378 108.2926 111.0251 108.9836 109.4581 125.0358 123.2488 111.6646 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 11 11 22 22 10 10 10 22 22 22 3 3 25 25 8 8 8 9 9 9 13 13 13 7 7 7 9 9 9 13 13 13 7 7 7 8 8 8 13 13 13 6 6 14 14 15 15 4 4 23 23 24 24 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 5 5 10 10 10 10 11 11 11 11 11 11 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 25 1 7 1 7 12 23 24 12 23 24 2 11 2 11 10 14 15 10 14 15 10 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 1 4 1 4 1 4 2 5 2 5 2 5 -141.7782 34.5044 -0.0158 178.5915 179.3408 -2.052 90.0088 -31.961 -151.2748 -89.3604 148.6697 29.3559 -0.0002 -177.4704 -175.8782 6.6516 57.1024 -178.9755 -62.6903 -64.7624 59.1597 175.4449 176.6061 -59.4718 56.8133 173.7897 54.7304 -66.5583 -64.1283 176.8124 55.5237 54.6454 -64.4139 174.2973 -171.3463 -52.4686 69.6025 65.7981 -175.3242 -53.253 -53.0309 65.8468 -172.0821 -87.8628 93.5013 148.0599 -30.5759 33.381 -145.2548 29.9999 -152.4769 151.0737 -31.4031 -88.2872 89.236 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 25494 LenC2= 4726 LenP2D= 16181. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 3.44D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00105 0.00195 0.00342 0.00366 0.00469 0.00574 0.01181 0.01466 0.01559 0.02345 0.02794 0.03562 0.04280 0.04489 0.04848 0.04935 0.05396 0.05483 0.05556 0.05583 0.05656 0.05869 0.06161 0.06974 0.09248 0.10279 0.12894 0.14119 0.14847 0.15887 0.15994 0.16009 0.16028 0.16070 0.16136 0.16188 0.17465 0.18366 0.18670 0.20490 0.21494 0.23297 0.24340 0.25208 0.25611 0.28268 0.29107 0.29451 0.29725 0.30320 0.33723 0.33945 0.34004 0.34095 0.34154 0.34195 0.34233 0.34274 0.34311 0.34398 0.34420 0.35077 0.37582 0.45043 0.46563 0.47513 0.48226 0.50145 0.54208 0.62411 0.83157 0.91543 RFO step: Lambda=-2.08795477D-08. 1 2 3 0.00196282 0.00000150 0.00000000 0.00000084 0.00000013 0.00000013 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 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 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 2.41925 2.42462 2.71653 1.91077 2.61284 2.78848 1.92913 2.57772 1.95300 2.95961 2.92190 2.92378 2.09770 2.87997 2.09297 2.08827 2.08927 2.08876 2.08578 2.08806 2.09277 2.09035 2.90705 2.08833 2.07999 1.76513 2.12616 2.08305 2.07262 2.05718 2.02786 2.18519 1.95925 1.95242 1.83660 1.94322 1.88269 1.88353 1.98530 1.90266 1.89733 1.92570 1.86770 1.88207 1.92456 1.94281 1.94201 1.88783 1.88997 1.87460 1.92712 1.95116 1.94297 1.87695 1.87472 1.88792 2.10610 2.14156 2.03549 1.98850 1.88990 1.90177 1.91021 1.86590 1.90642 2.10383 2.17323 2.00588 0.07042 3.04884 -0.05247 3.09772 3.03257 -0.10042 1.32563 -0.80406 -2.87586 -1.75974 2.39375 0.32196 -0.05474 3.10981 -3.01697 0.14758 1.15577 -2.97043 -0.92307 -1.04346 1.11352 -3.12230 -3.08419 -0.92721 1.12016 3.08103 0.98568 -1.10464 -0.99794 -3.09328 1.09958 1.06555 -1.02979 -3.12012 -3.03508 -0.94626 1.16741 1.04014 3.12896 -1.04056 -1.02285 1.06597 -3.10355 -1.35033 1.78247 2.78844 -0.36194 0.74533 -2.40506 1.96976 -1.19582 -2.19497 0.92264 -0.13216 2.98544 0.00003 0.00006 -0.00003 -0.00001 -0.00002 0.00001 0.00000 -0.00002 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00002 0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00002 0.00006 -0.00005 -0.00002 0.00000 0.00002 0.00006 -0.00003 0.00001 0.00003 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00006 -0.00001 0.00000 0.00001 0.00009 -0.00007 -0.00001 0.00000 0.00000 -0.00013 0.00008 -0.00004 0.00003 -0.00003 -0.00005 0.00001 0.00003 -0.00003 0.00004 0.00004 -0.00002 -0.00006 -0.00003 0.00000 0.00000 0.00000 0.00003 0.00000 0.00004 0.00002 -0.00004 0.00001 -0.00001 -0.00001 0.00000 -0.00006 0.00006 -0.00017 0.00007 0.00004 0.00012 -0.00003 -0.00001 0.00000 -0.00007 0.00008 0.00005 -0.00074 -0.00003 -0.00002 0.00018 0.00019 -0.00009 -0.00017 -0.00022 -0.00030 -0.00039 -0.00043 -0.00010 -0.00024 0.00075 0.00062 0.00014 0.00019 0.00012 0.00015 0.00020 0.00013 0.00014 0.00019 0.00012 0.00013 0.00015 0.00015 0.00012 0.00013 0.00014 0.00009 0.00010 0.00010 0.00034 0.00040 0.00036 0.00029 0.00035 0.00032 0.00036 0.00041 0.00038 0.00089 0.00088 0.00088 0.00087 0.00094 0.00093 -0.00055 -0.00040 -0.00049 -0.00035 -0.00047 -0.00032 0.00001 0.00004 -0.00003 -0.00003 -0.00001 0.00003 0.00000 -0.00003 -0.00007 -0.00005 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00010 -0.00009 0.00009 0.00001 0.00000 -0.00006 0.00005 0.00001 -0.00009 0.00003 0.00000 0.00003 0.00002 -0.00004 0.00000 0.00004 -0.00002 0.00006 -0.00003 -0.00001 -0.00001 -0.00004 -0.00002 0.00007 0.00002 -0.00002 0.00002 -0.00001 0.00003 0.00002 -0.00004 0.00000 0.00003 -0.00002 0.00006 -0.00003 -0.00004 -0.00001 -0.00001 0.00003 -0.00005 0.00002 0.00003 0.00007 0.00007 -0.00001 -0.00014 0.00027 0.00014 0.00006 0.00006 0.00006 -0.00022 -0.00022 -0.00022 -0.00005 -0.00012 -0.00003 -0.00011 0.00042 0.00036 0.00034 0.00048 0.00042 0.00041 0.00048 0.00042 0.00041 0.00035 0.00039 0.00040 0.00023 0.00027 0.00028 0.00029 0.00032 0.00034 -0.00039 -0.00036 -0.00040 -0.00033 -0.00030 -0.00034 -0.00039 -0.00036 -0.00040 0.00125 0.00139 0.00130 0.00144 0.00132 0.00145 0.00005 0.00013 0.00004 0.00012 0.00006 0.00014 0.00004 0.00004 -0.00004 0.00004 -0.00006 0.00001 0.00000 -0.00002 -0.00001 -0.00007 0.00002 0.00002 0.00000 -0.00001 0.00001 0.00004 0.00000 0.00001 -0.00002 0.00000 -0.00003 0.00000 -0.00007 0.00000 0.00000 0.00011 0.00000 0.00002 0.00000 0.00001 -0.00006 -0.00008 0.00008 -0.00014 0.00006 -0.00002 -0.00002 0.00004 -0.00001 -0.00003 0.00008 0.00002 0.00004 -0.00009 -0.00005 -0.00001 -0.00004 -0.00001 0.00010 0.00002 0.00002 0.00004 -0.00005 0.00004 0.00001 -0.00005 0.00000 -0.00004 0.00004 -0.00011 0.00004 0.00000 0.00010 -0.00005 0.00002 -0.00005 -0.00005 0.00011 0.00013 -0.00067 -0.00004 -0.00016 0.00045 0.00033 -0.00003 -0.00011 -0.00016 -0.00052 -0.00061 -0.00065 -0.00015 -0.00036 0.00072 0.00051 0.00056 0.00055 0.00047 0.00063 0.00062 0.00054 0.00062 0.00062 0.00053 0.00048 0.00054 0.00055 0.00035 0.00040 0.00042 0.00037 0.00043 0.00044 -0.00005 0.00004 -0.00004 -0.00004 0.00005 -0.00003 -0.00003 0.00006 -0.00002 0.00214 0.00227 0.00218 0.00230 0.00226 0.00238 -0.00050 -0.00027 -0.00045 -0.00023 -0.00040 -0.00018 2.41929 2.42466 2.71649 1.91081 2.61278 2.78849 1.92913 2.57770 1.95299 2.95954 2.92192 2.92380 2.09770 2.87996 2.09298 2.08831 2.08927 2.08877 2.08575 2.08806 2.09275 2.09034 2.90699 2.08833 2.07999 1.76524 2.12617 2.08307 2.07262 2.05719 2.02780 2.18511 1.95934 1.95229 1.83666 1.94320 1.88268 1.88356 1.98530 1.90263 1.89741 1.92572 1.86773 1.88198 1.92452 1.94280 1.94197 1.88782 1.89007 1.87461 1.92714 1.95120 1.94292 1.87698 1.87473 1.88786 2.10609 2.14153 2.03553 1.98839 1.88993 1.90177 1.91031 1.86585 1.90644 2.10377 2.17318 2.00598 0.07055 3.04817 -0.05251 3.09756 3.03303 -0.10009 1.32560 -0.80418 -2.87602 -1.76026 2.39314 0.32131 -0.05489 3.10945 -3.01624 0.14809 1.15633 -2.96988 -0.92260 -1.04283 1.11415 -3.12176 -3.08357 -0.92659 1.12068 3.08151 0.98622 -1.10408 -0.99759 -3.09288 1.10000 1.06592 -1.02937 -3.11967 -3.03513 -0.94622 1.16737 1.04010 3.12901 -1.04059 -1.02288 1.06603 -3.10357 -1.34819 1.78474 2.79062 -0.35964 0.74759 -2.40267 1.96927 -1.19610 -2.19541 0.92241 -0.13257 2.98526 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000010 0.005807 0.001963 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.708729e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 10 12 5 26 10 11 22 12 25 7 8 9 13 10 14 15 16 17 18 19 20 21 12 23 24 1.2802 1.2831 1.4375 1.0111 1.3827 1.4756 1.0209 1.3641 1.0335 1.5662 1.5462 1.5472 1.1101 1.524 1.1076 1.1051 1.1056 1.1053 1.1037 1.105 1.1074 1.1062 1.5383 1.1051 1.1007 -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 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 5 10 10 11 3 3 12 7 7 7 8 8 9 6 6 6 10 10 14 6 6 6 16 16 17 6 6 6 19 19 20 1 1 4 4 4 4 12 12 23 2 2 5 3 4 4 4 5 5 5 6 6 6 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 26 11 11 22 22 10 10 10 22 22 22 3 3 25 25 8 8 8 9 9 9 13 13 13 7 7 7 9 9 9 13 13 13 7 7 7 8 8 8 13 13 13 6 6 14 14 15 15 4 4 23 23 24 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 5 5 10 10 10 10 11 11 11 11 11 11 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 25 1 7 1 7 12 23 24 12 23 24 2 11 2 11 10 14 15 10 14 15 10 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 1 4 1 4 1 4 2 5 2 5 2 4.0349 174.6858 -3.0063 177.4865 173.7536 -5.7536 75.9531 -46.0694 -164.7746 -100.8256 137.1519 18.4467 -3.1361 178.1789 -172.8595 8.4555 66.2206 -170.1933 -52.8881 -59.786 63.8002 -178.8947 -176.7111 -53.1249 64.1802 176.53 56.4756 -63.291 -57.1776 -177.232 63.0014 61.0515 -59.0029 -178.7695 -173.8972 -54.2165 66.8876 59.5954 179.2761 -59.6199 -58.605 61.0757 -177.8202 -77.3681 102.1282 159.7661 -20.7376 42.7042 -137.7995 112.8591 -68.5155 -125.7623 52.8631 -7.5724 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 160.0865 AuxInfo=1/0/N:8,9,7,11,6,10,12,4,5,1,2,3/E:(1,2)/CRV:6.3,7.3,10.1,11.1/rA:26O1O1ONNCCCCC3CC3HHHHHHHHHHHHHH/rB:;;;s3;;s6;s6;s6;s1s4s7;s4;s2s5s11;s6;s7;s7;s8;s8;s8;s9;s9;s9;s4;s11;s11;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.017073 0.000000 5.216535 2.700405 0.000000 2.321672 2.757965 4.727538 0.000000 4.164559 2.309768 1.401468 3.581505 0.000000 3.292830 4.547665 6.816516 3.299848 6.088792 0.000000 2.423444 4.522157 6.647476 2.406792 5.656378 1.536074 0.000000 3.202540 4.807834 6.654640 4.023807 6.091168 1.530922 2.533079 0.000000 3.984085 3.670811 6.193525 3.192136 5.628481 1.530088 2.512591 2.502610 0.000000 1.227970 3.569060 5.344260 1.387392 4.262342 2.560448 1.521024 3.023317 3.073543 0.000000 2.883292 2.415620 3.683976 1.444654 2.389346 4.619963 3.789712 5.100852 4.358770 2.486814 0.000000 3.514504 1.228714 2.350487 2.415164 1.373760 4.914381 4.524626 5.139238 4.352496 3.269518 1.512491 0.000000 4.214691 5.554606 7.894630 4.208808 7.166238 1.096667 2.147927 2.151238 2.149351 3.482124 5.592991 5.963016 0.000000 3.242255 4.791218 7.079968 2.494448 6.028621 2.173866 1.096962 3.484280 2.749436 2.156987 3.913981 4.812122 2.479724 0.000000 2.586717 5.483779 7.408466 3.244625 6.373247 2.166961 1.097340 2.794894 3.463796 2.120343 4.522898 5.361496 2.454190 1.752447 0.000000 4.259936 5.321353 7.170442 4.932957 6.781432 2.168794 3.482009 1.095612 2.778638 4.058790 5.982469 5.837210 2.453578 4.316092 3.759890 0.000000 3.215881 5.650107 7.309141 4.520332 6.659125 2.175772 2.747956 1.094974 3.463946 3.294585 5.592287 5.803656 2.524892 3.758204 2.561688 1.768281 0.000000 2.727646 4.074386 5.663969 3.676142 5.172431 2.193869 2.863106 1.094732 2.740088 2.769024 4.505593 4.348468 3.079514 3.857948 3.260127 1.764897 1.775204 0.000000 4.909132 4.294304 6.749790 4.258493 6.371203 2.165225 3.463082 2.789129 1.095855 4.104076 5.347245 5.145289 2.437898 3.712655 4.296166 2.617178 3.797670 3.130545 0.000000 4.460392 3.885960 6.548169 3.152440 5.889372 2.180206 2.710821 3.466542 1.095005 3.357995 4.352297 4.534762 2.538277 2.491229 3.711744 3.798409 4.319145 3.740854 1.765886 0.000000 3.632926 2.640625 5.117693 2.767242 4.630414 2.191725 2.862701 2.721867 1.092937 2.846776 3.668220 3.395726 3.074844 3.230441 3.866186 3.083324 3.732485 2.502378 1.759709 1.778006 0.000000 3.209127 2.986532 5.283363 1.015636 4.228823 3.262355 2.507117 4.299362 2.889960 2.085696 2.115519 2.943948 4.022157 2.206285 3.466296 5.103972 4.894385 4.133242 3.937387 2.522243 2.661645 0.000000 2.597937 3.253890 3.887178 2.083884 2.503301 5.076516 4.086330 5.370547 5.092724 2.636174 1.094512 2.161817 6.051796 4.340217 4.593510 6.330935 5.675901 4.727153 6.098501 5.191484 4.433960 2.943071 0.000000 3.859624 2.919574 4.128701 2.067715 2.882271 5.325389 4.431929 6.002622 4.928361 3.318551 1.093830 2.135519 6.214416 4.298675 5.186963 6.862801 6.519878 5.489892 5.912448 4.691546 4.314100 2.314298 1.786629 0.000000 4.239898 3.242759 2.073040 3.922704 1.013734 6.615183 5.993848 6.591388 6.332638 4.512471 2.610251 2.140527 7.686439 6.369127 6.586558 7.368733 7.025431 5.679199 7.147102 6.576250 5.392535 4.668921 2.314133 3.034573 0.000000 5.342619 3.492117 0.972127 5.242860 1.842963 7.250105 7.047329 6.920999 6.784910 5.681209 4.184166 3.004024 8.342467 7.576658 7.705181 7.451027 7.471942 5.876403 7.343900 7.229207 5.719351 5.918180 4.148460 4.722497 2.114847 0.000000 1.5456926 0.4827537 0.4504035 -10.00501 -9.99287 -9.94920 -9.89676 -9.89079 -9.86339 -9.86250 -1.04355 -0.96539 -0.95831 -0.85313 -0.80781 -0.73461 -0.68155 -0.62733 -0.60301 -0.58104 -0.55395 -0.52827 -0.50817 -0.45941 -0.45499 -0.42626 -0.41286 -0.40263 -0.38888 -0.37755 -0.36462 -0.35983 -0.34129 -0.33999 -0.33493 -0.32156 -0.30946 -0.29989 -0.28226 -0.27885 -0.27446 -0.22576 -0.21076 -0.20658 -0.19925 -0.02070 -0.01386 0.00689 0.01867 0.05309 0.09370 0.11042 0.11386 0.12703 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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 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 -18.82572 -18.73914 -18.73031 -14.08219 -14.02280 -10.00501 -9.99287 -9.94920 -9.89676 -9.89079 -9.86339 -9.86250 -1.04355 -0.96539 -0.95831 -0.85313 -0.80781 -0.73461 -0.68155 -0.62733 -0.60301 -0.58104 -0.55395 -0.52827 -0.50817 -0.45941 -0.45499 -0.42626 -0.41286 -0.40263 -0.38888 -0.37755 -0.36462 -0.35983 -0.34129 -0.33999 -0.33493 -0.32156 -0.30946 -0.29989 -0.28226 -0.27885 -0.27446 -0.22576 -0.21076 -0.20658 -0.19925 -0.02070 -0.01386 0.00689 0.01867 0.05309 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-0.04693 0.02801 -0.15800 0.14323 -0.58038 0.07446 -0.05255 0.00299 -0.00088 0.00105 0.00234 0.00005 -0.00014 -0.00011 0.00225 0.00063 -0.02646 0.00338 -0.00132 0.00095 0.00005 -0.00002 0.00016 -0.00005 0.00024 0.00007 0.00068 0.00001 -0.00002 -0.00008 0.00004 0.00333 0.00055 0.00165 -0.00361 -0.02574 -0.00343 0.01583 0.01606 -0.00333 0.03185 0.08517 -0.07153 0.03051 -0.05218 0.02746 0.02576 -0.01730 0.01344 -0.06014 -0.01247 0.02564 -0.00011 -0.00354 0.08128 -0.04261 -0.01621 0.00380 0.02145 0.00235 0.00560 -0.00175 -0.02071 -0.04735 0.02649 0.00929 0.02829 0.15627 -0.90746 0.57848 -0.22374 1.04166 0.22326 0.40054 -0.12102 0.10098 -0.00689 -0.01735 -0.07206 -0.22177 0.03525 0.00778 -0.19958 -0.03483 0.12752 -0.09955 -0.21413 0.03825 0.08964 -0.09873 0.02834 -0.18637 -0.13122 -0.08761 -0.09022 -0.12776 0.02022 -0.01072 0.07928 -0.07414 0.16228 0.01868 0.10731 -0.22017 -0.15207 0.11932 -0.00241 0.01531 -0.04315 -0.11280 0.09361 0.17023 -0.28901 -0.27210 -0.17712 0.09181 0.04498 0.14062 0.11090 -0.02588 -0.18771 -0.23295 -0.05823 1.04683 0.37763 -0.50216 -0.23732 1.12419 0.23552 0.56048 0.78483 -0.64962 0.21751 -0.19059 -0.24487 0.00834 0.13340 0.04035 -0.03464 -0.07002 0.04220 0.03215 -0.10037 0.09184 0.07863 0.04777 -0.05807 0.07136 0.01679 0.05915 -0.12815 0.04350 0.07296 -0.09274 0.09197 -0.01839 0.00711 -0.00865 -0.02338 -0.00256 0.00298 -0.00334 -0.00104 0.00368 -0.04533 -0.00313 0.00397 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|26 H 1S|2S 1.13244 0.85925 0.97003 0.83717 1.30420 1.03629 1.06984 0.42882 0.36086 0.23688 1.13248 0.85921 0.97447 0.83943 1.19585 1.10232 1.10008 0.40194 0.22972 0.38650 1.13252 0.85918 0.97013 0.93252 1.24470 1.05286 1.09349 0.42898 0.34291 0.27419 1.15914 0.83117 0.82624 0.68144 0.95158 1.16988 1.00314 0.09117 0.44684 0.16666 1.15921 0.83108 0.84090 0.68276 1.02027 0.88951 1.16088 0.23023 0.11448 0.40893 1.17432 0.81419 0.72910 0.52426 0.90544 0.84062 0.87382 0.13184 0.03491 0.01258 1.17424 0.81412 0.72634 0.64924 0.87449 0.90147 0.92030 0.14312 0.13672 0.23891 1.17422 0.81431 0.72638 0.68392 0.93301 0.92097 0.86956 0.24429 0.20831 0.12594 1.17421 0.81428 0.72459 0.69224 0.92880 0.90034 0.89868 0.21283 0.19022 0.19068 1.17452 0.81406 0.79165 0.23104 0.90874 0.74527 0.84346 0.07701 0.15186 0.03616 1.17419 0.81424 0.73282 0.64858 0.80025 0.92508 0.96934 0.08369 0.14257 0.24354 1.17446 0.81416 0.79495 0.16864 0.81988 0.91070 0.78937 0.05016 0.06155 0.10755 0.52236 0.26599 0.51913 0.27127 0.51364 0.24558 0.51562 0.27735 0.51534 0.26746 0.51347 0.24748 0.51535 0.26895 0.51813 0.29237 0.51145 0.21204 0.49675 0.18043 0.51197 0.24400 0.51486 0.23105 0.49587 0.18308 0.50203 0.14493 1.8867 3.1991 -0.9449 3.8323 -57.1363 -78.6323 -68.2399 13.0967 12.2726 -6.1420 10.8665 -10.6295 -0.2370 13.0967 12.2726 -6.1420 61.7793 10.1850 -6.0742 4.0303 36.9270 42.2636 31.8190 -0.6718 -1.4250 0.6275 -2153.9937 -605.5827 -379.4250 57.3810 180.2729 -3.4796 -1.9632 42.0019 -13.0512 -494.8191 -376.5021 -178.6822 -2.2462 6.2962 -16.8372 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 0 160.0865 AuxInfo=1/0/N:8,9,7,11,6,10,12,4,5,1,2,3/E:(1,2)/CRV:6.3,7.3,10.1,11.1/rA:26O1O1ONNCCCCC3CC3HHHHHHHHHHHHHH/rB:;;;s3;;s6;s6;s6;s1s4s7;s4;s2s5s11;s6;s7;s7;s8;s8;s8;s9;s9;s9;s4;s11;s11;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.512564 0.000000 3.968691 2.693884 0.000000 2.314417 3.499564 4.397712 0.000000 2.763560 2.299043 1.437526 3.079192 0.000000 3.262256 6.027354 5.717797 3.467660 4.907476 0.000000 2.463697 5.662311 5.712275 2.474478 4.588211 1.566157 0.000000 3.233736 6.428941 5.436838 4.308224 4.849423 1.546202 2.584182 0.000000 3.893796 5.296421 5.269509 3.436406 4.648130 1.547196 2.579066 2.554513 0.000000 1.280213 4.396818 4.482796 1.382656 3.218800 2.588055 1.524016 3.167380 3.096476 0.000000 2.818524 2.499927 3.782983 1.475600 2.448691 4.787155 3.863653 5.388299 4.612753 2.498119 0.000000 3.254509 1.283053 2.400071 2.526977 1.364071 5.133541 4.625330 5.467753 4.682768 3.249124 1.538347 0.000000 4.225150 7.037245 6.818908 4.316991 6.010430 1.110056 2.144398 2.162488 2.163984 3.490681 5.718958 6.175727 0.000000 3.331889 5.899860 6.396943 2.568811 5.221827 2.193130 1.107552 3.522882 2.845483 2.173108 4.029003 4.982253 2.412437 0.000000 2.655278 6.505264 6.340664 3.265800 5.196677 2.187307 1.105064 2.759926 3.520909 2.128193 4.533397 5.373898 2.481954 1.788167 0.000000 4.259086 7.012565 5.878762 5.205765 5.518196 2.190321 3.541218 1.105592 2.782672 4.177478 6.263507 6.175299 2.506659 4.355347 3.768849 0.000000 3.422764 7.204212 6.138474 4.816964 5.467237 2.203391 2.823157 1.105322 3.522295 3.520824 5.901503 6.138873 2.508733 3.786626 2.543505 1.790531 0.000000 2.626676 5.682399 4.423539 3.989253 3.912753 2.201621 2.875625 1.103745 2.843749 2.885279 4.823700 4.703329 3.094895 3.905937 3.139625 1.790644 1.780424 0.000000 4.799420 6.011721 5.759285 4.517449 5.371375 2.192589 3.536679 2.804154 1.104953 4.134678 5.622853 5.513739 2.494028 3.816217 4.356955 2.576743 3.808768 3.204643 0.000000 4.426478 5.361802 5.854849 3.378546 5.128177 2.211900 2.807494 3.528251 1.107447 3.388602 4.605344 4.866463 2.532143 2.628241 3.826378 3.805517 4.385913 3.861634 1.784647 0.000000 3.459844 4.305016 4.197267 3.018302 3.655762 2.205021 2.900570 2.818759 1.106163 2.837691 3.930007 3.733787 3.098552 3.315434 3.880328 3.133448 3.847489 2.660625 1.782156 1.792772 0.000000 3.222393 3.864835 5.104885 1.020854 3.891386 3.502060 2.611504 4.634762 3.254038 2.082676 2.160728 3.156355 4.183226 2.298935 3.527568 5.440785 5.207136 4.506773 4.323236 2.873763 3.033054 0.000000 2.647536 3.228855 4.069499 2.102799 2.686257 5.233434 4.138633 5.663390 5.338552 2.698122 1.105097 2.172496 6.157183 4.412184 4.563138 6.625780 5.997370 5.048584 6.364683 5.430237 4.700011 2.937796 0.000000 3.870604 2.589270 4.531567 2.108197 3.336805 5.525068 4.566504 6.303801 5.202438 3.374800 1.100685 2.136103 6.371882 4.488241 5.281374 7.149172 6.846218 5.816695 6.207408 4.978622 4.576710 2.349382 1.798329 0.000000 1.912687 3.256958 2.108518 2.969404 1.033481 4.395380 4.019483 4.170896 4.452969 2.679589 2.670489 2.134032 5.489257 4.799098 4.465819 4.934115 4.647837 3.209220 5.204317 5.049708 3.591806 3.894169 2.657509 3.720579 0.000000 4.623464 2.066645 1.011136 4.575521 1.910568 6.201574 6.175551 6.113611 5.545691 4.937284 3.810303 2.281746 7.284267 6.724889 6.910318 6.526943 6.892786 5.169322 6.030260 5.982702 4.442811 5.154441 4.254404 4.341382 2.835488 0.000000 1.3460815 0.5311449 0.4860020 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= 145 145 145 145 145 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 25494 LenC2= 4767 LenP2D= 16363. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 3.52D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 147 147 147 147 147 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -609.136889795731 -608.829695917838 0.307193877893 -609.374929623299 -0.545233705461 -609.452162332677 -0.077232709378 -609.496044843720 -0.043882511043 -609.505433668198 -0.009388824478 -609.506892132355 -0.001458464157 -609.506995144446 -0.000103012090 -609.506998268851 -0.000003124405 -609.507040764962 -0.000042496111 -609.507040334417 0.000000430545 -609.507041022549 -0.000000688132 -609.507041059752 -0.000000037203 -609.507041073438 -0.000000013686 -609.507041074034 -0.000000000595 -609.507041074221 -0.000000000188 -609.507041074218 0.000000000003 -609.507041074 17 6.074974797081e+02 -2.925484159269e+03 9.590832429103e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 402653184 MDV= 341775244 LenX= 341775244 LenY= 341752899 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.42277071e-01 1.25861007e+00 -3.71770680e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.021894176 0.017063198 0.047627370 -0.012129654 -0.040750298 -0.007905301 0.020207407 -0.015120440 -0.002458753 0.000459350 0.012570328 -0.000965777 -0.017348090 0.005214621 -0.009491586 0.010641549 -0.004218541 0.002495817 -0.008004509 0.009667467 0.001761742 -0.006402251 -0.001750224 0.003374830 -0.004199704 -0.007716773 -0.001347239 -0.021451867 -0.015532247 -0.051664258 -0.006826168 0.003839107 -0.003040217 0.015516472 0.030876179 0.007947306 -0.007380562 0.001339167 -0.002245148 -0.001003888 -0.000723898 -0.007463076 -0.002893164 0.002953507 0.004702694 -0.002667643 -0.006656030 0.001155965 -0.002052855 0.004494631 0.005329189 0.005521959 0.002073256 0.000817698 -0.002261132 -0.006708429 -0.000334729 0.000754438 0.000719637 -0.008633397 0.007195017 0.001275203 0.001055253 -0.002585010 -0.003531441 0.000146281 -0.000145415 0.006657635 0.003492188 0.004809383 0.003782326 -0.005637218 0.000318593 0.009242451 -0.003555360 0.010033566 -0.009060391 0.024835725 0.051664258 0.012801296 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -609.545522757075 -609.545537659745 -0.000014902669 -609.545537404346 0.000000255399 -609.545537765401 -0.000000361055 -609.545537768723 -0.000000003322 -609.545537776974 -0.000000008251 -609.545537777255 -0.000000000281 -609.545537777307 -0.000000000052 -609.545537777302 0.000000000005 -609.545537777 9 6.067125895072e+02 -2.923777328823e+03 9.582894893792e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 402653184 MDV= 341775244 LenX= 341775244 LenY= 341752899 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 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 -18.805253 -18.755720 -18.744533 -14.069203 -14.055265 -10.022246 -10.006387 -9.964773 -9.922923 -9.921734 -9.893674 -9.883136 -1.008289 -0.967569 -0.932089 -0.867052 -0.791352 -0.746544 -0.690119 -0.645214 -0.620160 -0.577858 -0.554864 -0.527460 -0.494340 -0.480259 -0.454322 -0.445565 -0.421970 -0.401366 -0.393282 -0.384221 -0.372624 -0.364732 -0.361864 -0.349084 -0.342279 -0.334000 -0.328696 -0.299974 -0.297765 -0.296853 -0.290942 -0.252771 -0.226540 -0.217392 -0.192044 -0.051388 -0.035022 0.012548 0.032984 0.073569 0.086859 0.099626 0.107345 0.108467 0.113728 0.122386 0.127272 0.136110 0.142484 0.149201 0.153585 0.159198 0.164729 0.180981 0.189952 0.192425 0.194731 0.217560 0.221662 0.239741 0.258824 0.260712 0.271057 0.293913 0.297779 0.308020 0.327132 0.328112 0.338479 0.353857 0.358483 0.373503 0.377833 0.394434 0.407062 0.418246 0.443178 0.450224 0.458978 0.471183 0.477413 0.484727 0.499901 0.520406 0.568238 0.593794 0.622372 0.640455 0.647749 0.669898 0.683239 0.741982 0.778396 0.790044 0.797770 0.810426 0.824278 0.852129 0.877471 0.904902 0.917292 0.952010 0.961172 0.970237 0.977640 1.007559 1.025377 1.052218 1.066946 1.088100 1.108817 1.121091 1.144284 1.159959 1.163642 1.182125 1.245748 1.281625 1.302060 1.367749 1.473808 1.611382 1.645304 1.710340 22.379534 22.417559 22.533943 22.570904 22.623095 22.631504 22.651591 31.413865 31.464765 41.454478 41.533507 41.553486 29.118678 29.117460 29.118564 22.045601 22.045537 15.957989 15.957118 15.957284 15.960633 15.956039 15.957039 15.957017 2.355447 2.422266 2.700069 2.164599 2.292039 1.397023 1.628293 1.535323 1.353437 1.752026 1.682210 1.322051 1.621227 1.631687 1.263931 1.427193 1.238027 1.180759 1.197558 1.432000 1.594485 1.884324 1.830353 1.838989 1.067286 1.877808 1.498376 1.267797 1.271170 1.273190 2.081875 2.106245 2.340173 2.306036 2.372061 2.104611 2.221219 2.834205 1.354369 1.625569 1.157762 1.257387 1.566489 1.371433 1.368750 1.291053 1.464898 1.110964 1.256995 1.254037 1.238553 1.231878 1.392745 1.441812 1.291866 1.396231 1.198222 1.473810 1.534486 1.318841 1.261967 1.542473 1.431405 1.541713 1.526975 1.681143 1.750439 1.571107 1.543060 2.219852 1.676507 2.144883 2.273769 2.552548 2.326204 2.631065 2.004715 2.331252 2.578290 2.979598 2.825613 2.198491 2.261324 1.873750 2.224752 2.319835 2.112173 2.339476 2.256726 2.282761 2.387679 2.245600 2.656595 2.611569 2.868111 2.667194 2.861251 2.921157 2.721939 2.841146 2.799166 2.998286 2.924834 2.986955 2.768017 2.869586 2.723854 2.770265 2.716599 2.641179 2.686755 2.630591 2.724951 2.869880 2.798577 2.665012 3.283699 3.151653 2.721486 2.959080 3.730878 4.833757 5.058051 5.189716 57.411658 57.408720 57.407116 57.384821 57.396861 57.395434 57.371089 80.073717 80.073285 105.850183 105.846191 105.844103 6.067125895072D+02 PT4205.200S 2017-07-30T13:48:21.000+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 O O O N N C C C C C C C H H H H H H H H H H H H H H -0.235782 -0.221986 -0.331493 -0.327250 -0.338263 -0.041083 -0.578948 -0.700908 -0.726876 0.226227 -0.534287 0.308577 0.211642 0.209599 0.240782 0.207029 0.217206 0.239058 0.215697 0.189498 0.276501 0.322829 0.244036 0.254097 0.321054 0.353043 0.00000 -10.02225 -10.00639 -9.96477 -9.92292 -9.92173 -9.89367 -9.88314 -1.00829 -0.96757 -0.93209 -0.86705 -0.79135 -0.74654 -0.69012 -0.64521 -0.62016 -0.57786 -0.55486 -0.52746 -0.49434 -0.48026 -0.45432 -0.44557 -0.42197 -0.40137 -0.39328 -0.38422 -0.37262 -0.36473 -0.36186 -0.34908 -0.34228 -0.33400 -0.32870 -0.29997 -0.29776 -0.29685 -0.29094 -0.25277 -0.22654 -0.21739 -0.19204 -0.05139 -0.03502 0.01255 0.03298 0.07357 0.08686 0.09963 0.10734 0.10847 0.11373 0.12239 0.12727 0.13611 0.14248 0.14920 0.15359 0.15920 0.16473 0.18098 0.18995 0.19243 0.19473 0.21756 0.22166 0.23974 0.25882 0.26071 0.27106 0.29391 0.29778 0.30802 0.32713 0.32811 0.33848 0.35386 0.35848 0.37350 0.37783 0.39443 0.40706 0.41825 0.44318 0.45022 0.45898 0.47118 0.47741 0.48473 0.49990 0.52041 0.56824 0.59379 0.62237 0.64045 0.64775 0.66990 0.68324 0.74198 0.77840 0.79004 0.79777 0.81043 0.82428 0.85213 0.87747 0.90490 0.91729 0.95201 0.96117 0.97024 0.97764 1.00756 1.02538 1.05222 1.06695 1.08810 1.10882 1.12109 1.14428 1.15996 1.16364 1.18213 1.24575 1.28163 1.30206 1.36775 1.47381 1.61138 1.64530 1.71034 22.37953 22.41756 22.53394 22.57090 22.62309 22.63150 22.65159 31.41387 31.46477 41.45448 41.53351 41.55349 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 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 -18.80525 -18.75572 -18.74453 -14.06920 -14.05527 -10.02225 -10.00639 -9.96477 -9.92292 -9.92173 -9.89367 -9.88314 -1.00829 -0.96757 -0.93209 -0.86705 -0.79135 -0.74654 -0.69012 -0.64521 -0.62016 -0.57786 -0.55486 -0.52746 -0.49434 -0.48026 -0.45432 -0.44557 -0.42197 -0.40137 -0.39328 -0.38422 -0.37262 -0.36473 -0.36186 -0.34908 -0.34228 -0.33400 -0.32870 -0.29997 -0.29776 -0.29685 -0.29094 -0.25277 -0.22654 -0.21739 -0.19204 -0.05139 -0.03502 0.01255 0.03298 0.07357 0.08686 0.09963 0.10734 0.10847 0.11373 0.12239 0.12727 0.13611 0.14248 0.14920 0.15359 0.15920 0.16473 0.18098 0.18995 0.19243 0.19473 0.21756 0.22166 0.23974 0.25882 0.26071 0.27106 0.29391 0.29778 0.30802 0.32713 0.32811 0.33848 0.35386 0.35848 0.37350 0.37783 0.39443 0.40706 0.41825 0.44318 0.45022 0.45898 0.47118 0.47741 0.48473 0.49990 0.52041 0.56824 0.59379 0.62237 0.64045 0.64775 0.66990 0.68324 0.74198 0.77840 0.79004 0.79777 0.81043 0.82428 0.85213 0.87747 0.90490 0.91729 0.95201 0.96117 0.97024 0.97764 1.00756 1.02538 1.05222 1.06695 1.08810 1.10882 1.12109 1.14428 1.15996 1.16364 1.18213 1.24575 1.28163 1.30206 1.36775 1.47381 1.61138 1.64530 1.71034 22.37953 22.41756 22.53394 22.57090 22.62309 22.63150 22.65159 31.41387 31.46477 41.45448 41.53351 41.55349 0.00000 0.58056 -0.00001 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00735 -0.10449 0.01121 0.06148 -0.00480 0.01732 -0.02037 0.01115 0.00003 -0.01866 0.03097 -0.00071 0.00997 0.00419 -0.01595 0.02396 0.02588 -0.00118 -0.01972 0.01763 0.01559 0.00590 -0.03329 -0.01406 0.00553 -0.00369 0.00783 -0.00146 0.00196 -0.00149 -0.00088 -0.00049 0.00628 0.00061 0.00088 0.00309 0.00063 0.01005 0.01134 -0.01995 -0.01267 0.00425 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0.11072 0.00904 -0.00761 0.00122 0.00013 -0.05601 -0.00183 -0.00207 -0.00103 0.00426 0.00345 -0.07798 0.01475 0.00385 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 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1.10688 1.20824 0.32714 0.37051 0.43014 1.13255 0.85919 0.96798 0.92910 1.15297 1.07992 1.13672 0.36879 0.35759 0.39432 1.15919 0.83112 0.82840 0.70098 0.95991 1.15331 0.99049 0.12342 0.45646 0.15100 1.15932 0.83098 0.84853 0.70768 1.05473 0.99523 0.98582 0.31313 0.26190 0.14920 1.17438 0.81420 0.72727 0.54969 0.90041 0.82372 0.86742 0.13320 0.03141 0.01974 1.17427 0.81415 0.72499 0.66564 0.85440 0.89625 0.92621 0.11487 0.13804 0.22991 1.17425 0.81434 0.72505 0.69093 0.93114 0.91839 0.85687 0.24138 0.20839 0.12208 1.17426 0.81433 0.72438 0.69559 0.91024 0.89536 0.89815 0.21103 0.18663 0.19608 1.17459 0.81406 0.79322 0.26082 0.90973 0.72363 0.82900 0.04154 0.14793 0.01862 1.17427 0.81424 0.73213 0.67144 0.76706 0.91948 0.97179 0.03243 0.14834 0.24502 1.17449 0.81422 0.79059 0.20808 0.82975 0.84048 0.82915 0.10851 0.11659 0.01884 0.51667 0.27419 0.51335 0.27475 0.50774 0.24847 0.51072 0.28180 0.51101 0.27614 0.50878 0.25152 0.51033 0.26496 0.51166 0.28840 0.51002 0.25758 0.49350 0.18817 0.50559 0.22982 0.50831 0.24334 0.46081 0.14980 0.46378 0.16275 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O N N C C C C C C C H H H H H H H H H H H H H H -0.316976 -0.329903 -0.379122 -0.354286 -0.306546 -0.041467 -0.538733 -0.682841 -0.706055 0.286849 -0.476216 0.269286 0.209140 0.211899 0.243787 0.207479 0.212851 0.239702 0.224705 0.199936 0.232391 0.318333 0.264587 0.248344 0.389390 0.373466 0.00000 -1.66093554e+00 4.34448065e-01 -1.09690278e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2217 1.1043 -2.7880 5.1783 -77.8929 -72.1967 -74.8730 4.1774 3.9448 -4.8080 -2.9053 2.7908 0.1145 4.1774 3.9448 -4.8080 -47.6465 -10.0633 -15.6177 4.8279 3.7109 14.7996 -18.4117 6.4963 -4.3779 -2.7867 -2166.2353 -570.5539 -542.5454 -90.0191 132.8811 -64.9422 55.8099 77.9790 53.8562 -409.0932 -502.1794 -200.5909 6.9292 17.5767 -2.1789 0 -609.5455378 6.941E-9 1.673E-5 -2.1600339,2.0749112,0.0851227,3.1058242,2.9328677,-3.5746121 C01 [X(C7H14N2O3)] -1.6609355 0.4344481 -1.0969028 @ 0.000005836 0.000010205 0.000021476 0.000033528 -0.000035346 -0.000020900 -0.000020228 0.000034089 -0.000013508 -0.000032343 -0.000023373 0.000000822 0.000012268 0.000007533 0.000003772 -0.000005716 -0.000001239 0.000001371 0.000017536 -0.000007059 -0.000001140 0.000007684 -0.000008949 0.000004386 0.000002914 0.000001199 -0.000005085 0.000000779 -0.000015013 -0.000030881 0.000023450 0.000009519 0.000016985 -0.000053052 0.000057481 0.000052186 0.000002674 -0.000004934 -0.000006553 -0.000004054 -0.000008695 -0.000004570 -0.000008208 0.000004101 -0.000007493 -0.000003612 -0.000003897 -0.000004657 -0.000007760 -0.000003089 -0.000002892 -0.000004101 0.000004260 -0.000005770 0.000004672 -0.000003575 0.000000954 0.000009157 -0.000004759 0.000001061 0.000003244 0.000000891 -0.000004360 0.000002734 0.000018804 -0.000006354 -0.000011124 0.000005583 0.000000671 0.000002534 -0.000005071 0.000003166 0.000020588 -0.000032511 -0.000011954 0.000000599 0.000003845 0.000019267 160.0865 AuxInfo=1/0/N:8,9,7,11,6,10,12,4,5,1,2,3/E:(1,2)/CRV:6.3,7.3,10.1,11.1/rA:26O1O1ONNCCCCC3CC3HHHHHHHHHHHHHH/rB:;;;s3;;s6;s6;s6;s1s4s7;s4;s2s5s11;s6;s7;s7;s8;s8;s8;s9;s9;s9;s4;s11;s11;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000149504 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C7H14N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 160.0865 0 1 AuxInfo=1/0/N:8,9,7,11,6,10,12,4,5,1,2,3/E:(1,2)/CRV:6.3,7.3,10.1,11.1/rA:26O1O1ONNCCCCC3CC3HHHHHHHHHHHHHH/rB:;;;s3;;s6;s6;s6;s1s4s7;s4;s2s5s11;s6;s7;s7;s8;s8;s8;s9;s9;s9;s4;s11;s11;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9742.inp" -scrdir="/scratch/" chk=000149504-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 000149504 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 2 2 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 (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| 0.000341 0.000074 0.086991 0.033563 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.672941e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 749.2297160358 148 344 148 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.0865 AuxInfo=1/0/N:8,9,7,11,6,10,12,4,5,1,2,3/E:(1,2)/CRV:6.3,7.3,10.1,11.1/rA:26O1O1ONNCCCCC3CC3HHHHHHHHHHHHHH/rB:;;;s3;;s6;s6;s6;s1s4s7;s4;s2s5s11;s6;s7;s7;s8;s8;s8;s9;s9;s9;s4;s11;s11;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.512563 0.000000 3.968691 2.693884 0.000000 2.314417 3.499564 4.397712 0.000000 2.763561 2.299043 1.437525 3.079193 0.000000 3.262257 6.027354 5.717797 3.467660 4.907476 0.000000 2.463698 5.662310 5.712274 2.474478 4.588211 1.566157 0.000000 3.233737 6.428942 5.436838 4.308224 4.849423 1.546203 2.584182 0.000000 3.893797 5.296420 5.269509 3.436405 4.648130 1.547196 2.579066 2.554513 0.000000 1.280213 4.396818 4.482796 1.382656 3.218800 2.588054 1.524016 3.167379 3.096476 0.000000 2.818524 2.499926 3.782982 1.475600 2.448692 4.787155 3.863654 5.388299 4.612753 2.498120 0.000000 3.254509 1.283053 2.400071 2.526978 1.364071 5.133541 4.625330 5.467754 4.682768 3.249124 1.538347 0.000000 4.225150 7.037244 6.818907 4.316991 6.010430 1.110056 2.144398 2.162488 2.163985 3.490680 5.718958 6.175727 0.000000 3.331889 5.899860 6.396942 2.568810 5.221827 2.193130 1.107552 3.522882 2.845484 2.173108 4.029003 4.982253 2.412437 0.000000 2.655279 6.505264 6.340664 3.265799 5.196677 2.187307 1.105064 2.759926 3.520909 2.128193 4.533397 5.373898 2.481954 1.788167 0.000000 4.259086 7.012565 5.878763 5.205765 5.518196 2.190321 3.541218 1.105592 2.782672 4.177477 6.263507 6.175299 2.506659 4.355347 3.768849 0.000000 3.422765 7.204212 6.138474 4.816964 5.467237 2.203392 2.823156 1.105321 3.522295 3.520824 5.901504 6.138873 2.508734 3.786627 2.543505 1.790531 0.000000 2.626677 5.682399 4.423539 3.989253 3.912753 2.201621 2.875625 1.103745 2.843749 2.885279 4.823700 4.703329 3.094895 3.905938 3.139625 1.790644 1.780424 0.000000 4.799421 6.011720 5.759285 4.517449 5.371374 2.192589 3.536680 2.804154 1.104953 4.134678 5.622853 5.513739 2.494028 3.816218 4.356955 2.576743 3.808768 3.204643 0.000000 4.426478 5.361801 5.854849 3.378545 5.128177 2.211900 2.807494 3.528251 1.107447 3.388601 4.605343 4.866462 2.532143 2.628241 3.826378 3.805518 4.385913 3.861634 1.784648 0.000000 3.459844 4.305016 4.197268 3.018302 3.655762 2.205021 2.900570 2.818759 1.106163 2.837691 3.930007 3.733787 3.098552 3.315434 3.880328 3.133448 3.847489 2.660625 1.782156 1.792772 0.000000 3.222393 3.864834 5.104884 1.020854 3.891386 3.502060 2.611505 4.634762 3.254038 2.082677 2.160728 3.156354 4.183226 2.298935 3.527568 5.440785 5.207137 4.506773 4.323236 2.873763 3.033054 0.000000 2.647536 3.228854 4.069499 2.102800 2.686258 5.233434 4.138633 5.663390 5.338552 2.698123 1.105098 2.172496 6.157183 4.412184 4.563138 6.625780 5.997370 5.048584 6.364683 5.430237 4.700012 2.937796 0.000000 3.870604 2.589270 4.531567 2.108197 3.336805 5.525067 4.566504 6.303802 5.202438 3.374801 1.100685 2.136103 6.371882 4.488241 5.281374 7.149172 6.846218 5.816695 6.207408 4.978622 4.576710 2.349381 1.798330 0.000000 1.912687 3.256958 2.108517 2.969404 1.033481 4.395380 4.019483 4.170896 4.452969 2.679589 2.670489 2.134032 5.489256 4.799098 4.465819 4.934115 4.647837 3.209219 5.204317 5.049708 3.591807 3.894169 2.657509 3.720580 0.000000 4.623464 2.066646 1.011135 4.575521 1.910568 6.201574 6.175550 6.113611 5.545691 4.937284 3.810302 2.281746 7.284266 6.724889 6.910317 6.526943 6.892785 5.169321 6.030259 5.982701 4.442811 5.154441 4.254403 4.341382 2.835487 0.000000 C7H14N2O3 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 0 160.0865 AuxInfo=1/0/N:8,9,7,11,6,10,12,4,5,1,2,3/E:(1,2)/CRV:6.3,7.3,10.1,11.1/rA:26O1O1ONNCCCCC3CC3HHHHHHHHHHHHHH/rB:;;;s3;;s6;s6;s6;s1s4s7;s4;s2s5s11;s6;s7;s7;s8;s8;s8;s9;s9;s9;s4;s11;s11;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3460815 0.5311449 0.4860020 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= 5050 NPrTT= 25494 LenC2= 4767 LenP2D= 16363. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 3.52D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 147 147 147 147 147 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -609.211090245456 -608.986477552106 0.224612693350 -609.425573972786 -0.439096420680 -609.495454729177 -0.069880756391 -609.535021063018 -0.039566333841 -609.543324007056 -0.008302944038 -609.545294666802 -0.001970659746 -609.545459614963 -0.000164948161 -609.545470727333 -0.000011112370 -609.545499405752 -0.000028678419 -609.545499034815 0.000000370936 -609.545499727589 -0.000000692773 -609.545499739317 -0.000000011728 -609.545499795985 -0.000000056669 -609.545499798883 -0.000000002898 -609.545499799305 -0.000000000422 -609.545499799342 -0.000000000037 -609.545499799339 0.000000000003 -609.545499799 18 6.067127889555e+02 -2.923777464266e+03 9.582894594750e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532089. IVT= 86338 IEndB= 86338 NGot= 402653184 MDV= 341774996 LenX= 341774996 LenY= 341752651 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62453426. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.86D-15 1.23D-09 XBig12= 1.27D+02 5.39D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.86D-15 1.23D-09 XBig12= 3.45D+01 1.40D+00. 78 vectors produced by pass 2 Test12= 5.86D-15 1.23D-09 XBig12= 7.81D-02 5.39D-02. 78 vectors produced by pass 3 Test12= 5.86D-15 1.23D-09 XBig12= 3.93D-05 6.94D-04. 40 vectors produced by pass 4 Test12= 5.86D-15 1.23D-09 XBig12= 3.14D-09 5.64D-06. 3 vectors produced by pass 5 Test12= 5.86D-15 1.23D-09 XBig12= 1.90D-13 4.55D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 355 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 111.515 0.271 99.202 8.819 -7.408 89.395 166.821 -2.851 174.697 29.510 -38.832 179.364 (Enter /mnt/data/applications/G09/g09/l716.exe) PT929.200S 2017-07-30T13:52:47.000+02:00 -18.80525 -18.75570 -18.74454 -14.06921 -14.05529 -10.02224 -10.00639 -9.96478 -9.92291 -9.92173 -9.89367 -9.88313 -1.00829 -0.96757 -0.93209 -0.86706 -0.79135 -0.74654 -0.69012 -0.64522 -0.62016 -0.57786 -0.55487 -0.52746 -0.49434 -0.48026 -0.45432 -0.44556 -0.42197 -0.40137 -0.39328 -0.38422 -0.37263 -0.36474 -0.36186 -0.34909 -0.34228 -0.33400 -0.32870 -0.29997 -0.29777 -0.29685 -0.29095 -0.25278 -0.22653 -0.21740 -0.19204 -0.05140 -0.03502 0.01254 0.03299 0.07355 0.08687 0.09961 0.10734 0.10845 0.11373 0.12239 0.12726 0.13611 0.14246 0.14920 0.15358 0.15920 0.16471 0.18098 0.18995 0.19242 0.19472 0.21755 0.22165 0.23970 0.25878 0.26066 0.27104 0.29390 0.29778 0.30802 0.32714 0.32810 0.33849 0.35386 0.35848 0.37350 0.37781 0.39445 0.40706 0.41825 0.44314 0.45022 0.45898 0.47117 0.47742 0.48473 0.49992 0.52041 0.56822 0.59377 0.62236 0.64044 0.64774 0.66991 0.68322 0.74198 0.77843 0.79006 0.79775 0.81043 0.82428 0.85214 0.87747 0.90490 0.91729 0.95203 0.96117 0.97024 0.97765 1.00755 1.02537 1.05223 1.06696 1.08810 1.10882 1.12109 1.14428 1.15995 1.16365 1.18212 1.24573 1.28162 1.30204 1.36774 1.47377 1.61137 1.64528 1.71035 22.37953 22.41756 22.53395 22.57090 22.62310 22.63151 22.65160 31.41386 31.46475 41.45448 41.53351 41.55350 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O N N C C C C C C C H H H H H H H H H H H H H H -0.316970 -0.329855 -0.379093 -0.354196 -0.306545 -0.041094 -0.538979 -0.682858 -0.706212 0.286864 -0.476383 0.269276 0.209088 0.211933 0.243815 0.207468 0.212827 0.239651 0.224717 0.199953 0.232406 0.318358 0.264641 0.248351 0.389364 0.373474 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O N N C C C C C C C -0.316970 -0.329855 -0.005619 -0.035838 0.082819 0.167994 -0.083230 -0.022912 -0.049137 0.286864 0.036609 0.269276 0.00000 -1.51417104e+00 -1.26588837e+00 5.05266686e-01 1.11514792e+02 2.70602819e-01 9.92023244e+01 8.81882184e+00 -7.40829294e+00 8.93952062e+01 -26.3288 -11.1958 -0.0008 -0.0007 0.0007 4.1128 13.4469 37.1812 60.9263 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -21.1042 36.8604 60.9138 82.9873 137.4983 145.7699 193.8750 208.4394 224.4317 249.6263 256.3537 287.9684 323.5443 360.0647 377.4477 439.3053 456.4707 475.6596 537.3283 578.8292 601.2531 713.9030 740.8455 758.7022 790.4788 836.9099 888.9025 911.8651 923.3906 956.4606 958.4582 966.5404 1028.4181 1043.5151 1101.0401 1107.9748 1185.3838 1206.5472 1229.2216 1260.9303 1263.1464 1275.7973 1327.1528 1334.4662 1351.7504 1359.3406 1386.5510 1404.0287 1432.8118 1457.5000 1464.6795 1468.9922 1479.9818 1484.8525 1486.9576 1496.9955 1572.0504 1597.0432 2969.4069 2970.7990 2983.3547 2994.7080 3021.8116 3059.7008 3063.9282 3074.9091 3078.1726 3090.0203 3115.8520 3274.4738 3374.6261 3561.6182 3.2655 4.7777 6.6621 2.8895 6.0588 5.1031 1.4401 2.7288 4.3054 1.1222 2.9567 5.0803 3.8569 2.1697 2.4023 2.1129 2.2923 1.3934 1.3137 3.4164 3.4036 3.3099 2.3705 1.7161 3.2432 2.7215 1.6624 3.9497 1.2271 2.3759 2.0010 1.9970 3.3336 2.5215 1.5928 1.9684 2.0703 1.5350 1.4944 1.4154 1.4630 1.5906 1.4994 1.2560 1.3497 1.6533 1.2159 1.2136 1.1431 1.1261 1.0492 1.1071 1.5543 1.0653 1.1427 1.7761 6.2861 4.5269 1.0371 1.0793 1.0372 1.0645 1.0632 1.0995 1.1003 1.0997 1.0990 1.0993 1.1005 1.0639 1.0889 1.0787 0.0009 0.0038 0.0146 0.0117 0.0675 0.0639 0.0319 0.0699 0.1278 0.0412 0.1145 0.2482 0.2379 0.1657 0.2016 0.2403 0.2814 0.1857 0.2235 0.6744 0.7249 0.9939 0.7666 0.5820 1.1940 1.1231 0.7739 1.9350 0.6164 1.2806 1.0830 1.0992 2.0773 1.6178 1.1377 1.4237 1.7140 1.3166 1.3304 1.3259 1.3753 1.5253 1.5560 1.3178 1.4530 1.7999 1.3773 1.4096 1.3826 1.4095 1.3261 1.4076 2.0059 1.3838 1.4886 2.3450 9.1530 6.8028 5.3879 5.6122 5.4390 5.6247 5.7201 6.0646 6.0856 6.1260 6.1354 6.1843 6.2949 6.7211 7.3062 8.0623 0.7079 1.4896 1.1361 2.0764 11.7160 5.2921 0.6219 0.4932 9.6081 2.0675 14.1986 2.8390 5.5133 2.8224 8.2886 6.9745 13.8940 119.8201 110.4717 14.9487 41.1190 38.9912 95.4616 89.0773 5.1331 0.2843 3.9006 55.9572 4.1996 1.0132 7.6912 4.8389 55.8545 4.9191 7.7839 0.6833 7.9378 20.0600 32.2556 29.3357 21.9394 59.2375 2.2954 1.7110 0.3849 147.5268 25.4764 16.8617 18.0806 6.7886 5.0883 12.1921 97.9434 25.2662 33.6887 37.4389 99.5308 227.0742 29.9261 17.8571 31.9269 35.0217 16.8750 17.9213 32.0848 12.0317 56.8490 46.3338 3.2797 11.3619 274.2133 24.1437 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.04 0.08 0.07 0.06 -0.09 -0.04 0.00 0.00 0.13 0.04 -0.04 -0.03 0.00 0.02 0.06 -0.02 0.00 0.00 0.02 -0.03 0.09 -0.20 -0.10 -0.12 0.08 0.19 -0.10 0.00 0.01 0.04 0.02 -0.01 -0.09 0.03 -0.03 -0.02 0.02 -0.05 0.12 0.08 0.01 0.16 0.00 -0.13 0.12 -0.18 -0.07 -0.16 -0.31 -0.23 -0.02 -0.25 -0.09 -0.28 0.07 0.21 -0.14 0.20 0.26 -0.01 0.04 0.24 -0.22 0.07 -0.10 -0.05 -0.01 0.06 -0.11 0.05 -0.05 -0.16 -0.02 0.07 0.09 0.03 -0.05 0.09 0.01 0.11 0.08 0.18 -0.05 -0.10 0.21 -0.04 -0.09 0.00 0.08 0.07 0.07 0.01 0.00 -0.15 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