Gaussian 09 GINC-KIMIK2133 CBGUSER 000089193 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 140.0951 0 1 AuxInfo=1/0/N:11,7,8,10,4,9,5,6,3,1,2/E:(2,3)/CRV:4.3,6.3,8.3,11.1/rA:25OO1CCCC3CCC3C3CHHHHHHHHHHHHHH/rB:;;s3;s1s4;s2s3;s3;s3;s6;s5s9;s9;s4;s4;s5;s7;s7;s7;s8;s8;s8;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11347.inp" -scrdir="/scratch/" chk=000089193.chk nprocshared=8 mem=31GB #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 000089193 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 16 12 12 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 3 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 10 11 11 11 5 25 6 4 6 7 8 5 12 13 10 14 9 15 16 17 18 19 20 10 11 21 22 23 24 1.4267 0.9726 1.2317 1.5366 1.5352 1.5379 1.5359 1.5263 1.0982 1.1003 1.4985 1.0954 1.4988 1.0961 1.0957 1.0962 1.0951 1.0955 1.0964 1.3419 1.4971 1.0881 1.0952 1.0949 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 5 4 4 4 6 6 7 3 3 3 5 5 12 1 1 1 4 4 10 2 2 3 3 3 3 15 15 16 3 3 3 18 18 19 6 6 10 5 5 9 9 9 9 22 22 23 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 25 6 7 8 7 8 8 5 12 13 12 13 13 4 10 14 10 14 14 3 9 9 15 16 17 16 17 17 18 19 20 19 20 20 10 11 11 9 21 21 22 23 24 23 24 24 107.5444 109.3144 108.6524 111.8552 109.6253 108.3951 108.9773 112.8838 110.7133 109.7206 109.264 108.8441 105.1079 107.7176 109.6416 107.3422 111.9276 111.18 108.9151 121.6571 119.5242 118.7432 111.5056 111.1906 111.1554 107.6575 107.152 107.9886 112.1773 111.1263 110.9346 107.9469 106.6032 107.8322 119.5216 117.4242 123.0444 124.9633 116.1687 118.868 111.9939 110.4295 110.4601 107.6304 107.618 108.5802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 25 25 25 6 6 6 7 7 7 8 8 8 4 4 7 7 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 7 3 3 3 12 12 12 13 13 13 1 1 4 4 14 14 2 2 3 3 6 6 11 11 6 6 6 10 10 10 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 9 9 9 9 9 9 9 9 9 9 5 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 9 9 9 9 10 10 10 10 11 11 11 11 11 11 4 10 14 5 12 13 5 12 13 5 12 13 2 9 2 9 2 9 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 1 10 14 1 10 14 1 10 14 9 21 9 21 9 21 10 11 10 11 5 21 5 21 22 23 24 22 23 24 60.1641 -177.812 -59.6453 -54.1329 -176.9839 67.4498 -173.7324 63.4166 -52.1497 65.9237 -56.9273 -172.4936 -149.3285 33.8479 -30.3307 152.8457 88.5133 -88.3104 -178.4302 -58.2697 62.074 62.1646 -177.6749 -57.3312 -56.3192 63.8413 -175.8149 -63.8756 57.0707 177.0255 56.7177 177.664 -62.3812 175.9703 -63.0834 56.8714 167.5444 46.947 -75.1086 -68.8006 170.602 48.5464 45.4676 -75.1297 162.8147 -137.5755 42.4517 -18.1033 161.9238 105.2398 -74.7331 176.9165 -4.1883 -6.1907 172.7046 -2.5044 177.4678 178.6654 -1.3624 -178.612 61.4529 -58.6717 0.2412 -119.6939 120.1814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 150 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= 4465 NPrTT= 22428 LenC2= 4329 LenP2D= 15384. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.00D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00211 0.00267 0.00304 0.00622 0.00760 0.01171 0.01243 0.01462 0.01736 0.03087 0.03533 0.04228 0.04754 0.05058 0.05150 0.05380 0.05494 0.05542 0.05662 0.05845 0.07152 0.07423 0.07560 0.07924 0.08279 0.09669 0.13076 0.14814 0.15429 0.15920 0.16000 0.16000 0.16000 0.16007 0.16021 0.16033 0.16095 0.16245 0.16863 0.17371 0.19534 0.23584 0.24639 0.24895 0.27811 0.28106 0.28617 0.28918 0.29335 0.31480 0.32288 0.32725 0.33704 0.33894 0.34088 0.34112 0.34168 0.34178 0.34189 0.34239 0.34244 0.34300 0.34381 0.34487 0.35175 0.40850 0.53201 0.55140 0.87183 RFO step: Lambda=-4.76261571D-08. 1 2 0.00087024 0.00000066 0.00000169 0.00000158 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 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 2.79580 1.87294 2.39629 2.93990 2.93027 2.92252 2.95195 2.90799 2.09676 2.09278 2.84985 2.10703 2.83237 2.08373 2.08981 2.08893 2.08874 2.09013 2.08690 2.58604 2.85964 2.07523 2.08441 2.08794 2.08834 1.89571 1.91770 1.91865 1.93998 1.91918 1.86170 1.90585 1.96827 1.90338 1.91048 1.92716 1.87524 1.87697 1.95494 1.85130 1.89694 1.94285 1.91629 1.89947 2.11151 2.09689 2.07389 1.92774 1.92428 1.94011 1.90087 1.87937 1.89022 1.96467 1.91781 1.91777 1.88952 1.88190 1.89032 2.10133 2.03598 2.14587 2.16419 2.01289 2.10608 1.94404 1.92827 1.93419 1.90153 1.90369 1.84941 1.06670 -3.09355 -1.05368 -0.92482 -3.07238 1.16171 -3.03922 1.09641 -0.95269 1.13176 -1.01579 -3.06489 -2.66920 0.51788 -0.55513 2.63196 1.50941 -1.58669 3.04551 -1.13597 0.96043 0.93201 3.03371 -1.15307 -1.10509 0.99662 3.09302 -1.09965 1.00766 3.08593 0.99058 3.09789 -1.10703 3.06383 -1.11203 0.96623 2.94285 0.87336 -1.23112 -1.20609 3.00761 0.90312 0.83606 -1.23343 2.94527 -2.53714 0.61293 -0.40647 2.74360 1.70789 -1.42523 3.12402 -0.02156 -0.06268 3.07493 -0.00146 3.13123 -3.13880 -0.00611 3.13816 1.02221 -1.02224 -0.00753 -2.12349 2.11525 -0.00008 0.00004 0.00007 -0.00002 0.00004 0.00001 0.00000 0.00003 0.00001 0.00001 0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -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 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00024 0.00007 -0.00003 -0.00017 0.00016 0.00009 -0.00004 0.00010 0.00007 0.00008 0.00011 0.00014 0.00004 0.00001 0.00008 0.00000 0.00007 0.00005 0.00002 0.00001 0.00003 0.00002 0.00008 0.00002 0.00003 0.00017 0.00015 0.00001 0.00004 -0.00016 -0.00004 0.00000 -0.00001 -0.00002 0.00015 -0.00005 -0.00011 0.00004 0.00015 0.00001 0.00013 -0.00010 -0.00022 0.00005 -0.00007 0.00006 -0.00003 0.00004 -0.00010 -0.00003 -0.00001 0.00006 0.00004 0.00000 -0.00001 0.00003 -0.00006 -0.00003 0.00007 0.00001 -0.00010 0.00008 -0.00001 0.00011 -0.00010 0.00002 0.00000 0.00004 -0.00003 -0.00001 -0.00003 -0.00104 -0.00107 -0.00094 0.00019 0.00027 0.00015 0.00029 0.00037 0.00026 0.00026 0.00034 0.00022 -0.00079 -0.00064 -0.00079 -0.00063 -0.00090 -0.00074 0.00035 0.00030 0.00026 0.00026 0.00021 0.00017 0.00041 0.00036 0.00032 0.00082 0.00073 0.00083 0.00099 0.00091 0.00101 0.00078 0.00069 0.00079 0.00029 0.00025 0.00040 0.00022 0.00018 0.00033 0.00018 0.00013 0.00028 -0.00046 -0.00047 -0.00033 -0.00034 -0.00063 -0.00064 0.00080 0.00070 0.00064 0.00054 -0.00008 -0.00007 0.00003 0.00004 -0.00071 -0.00069 -0.00068 -0.00081 -0.00080 -0.00079 -0.00014 0.00000 0.00007 0.00001 0.00007 0.00004 0.00002 0.00009 -0.00003 -0.00004 -0.00005 -0.00003 -0.00007 -0.00002 -0.00003 -0.00001 -0.00005 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00006 0.00000 0.00000 -0.00011 0.00001 -0.00004 0.00010 0.00001 -0.00003 -0.00005 0.00007 0.00000 -0.00012 -0.00004 0.00005 0.00005 0.00008 -0.00013 0.00006 -0.00002 0.00004 -0.00004 -0.00005 -0.00001 0.00007 -0.00007 0.00001 -0.00002 0.00003 0.00003 0.00003 0.00004 -0.00003 -0.00003 0.00001 0.00008 -0.00008 0.00002 0.00003 -0.00005 0.00000 -0.00006 0.00006 0.00002 -0.00005 -0.00005 0.00011 0.00004 -0.00007 -0.00109 -0.00116 -0.00124 0.00027 0.00027 0.00029 0.00027 0.00028 0.00029 0.00030 0.00030 0.00032 -0.00022 -0.00028 -0.00025 -0.00031 -0.00032 -0.00039 0.00017 0.00017 0.00019 0.00018 0.00017 0.00020 0.00024 0.00023 0.00026 -0.00001 0.00002 -0.00012 0.00004 0.00007 -0.00007 0.00001 0.00003 -0.00010 -0.00011 0.00002 0.00005 -0.00009 0.00004 0.00007 -0.00002 0.00010 0.00013 -0.00029 -0.00024 -0.00029 -0.00024 -0.00028 -0.00022 -0.00005 -0.00001 0.00002 0.00005 0.00030 0.00024 0.00026 0.00020 -0.00077 -0.00089 -0.00074 -0.00073 -0.00085 -0.00071 -0.00038 0.00006 0.00003 -0.00016 0.00023 0.00013 -0.00002 0.00018 0.00004 0.00004 0.00006 0.00011 -0.00003 -0.00001 0.00005 -0.00001 0.00002 0.00004 0.00000 0.00000 0.00003 0.00001 0.00002 0.00002 0.00003 0.00006 0.00016 -0.00002 0.00014 -0.00015 -0.00007 -0.00006 0.00006 -0.00002 0.00003 -0.00009 -0.00006 0.00008 0.00022 -0.00012 0.00019 -0.00012 -0.00018 0.00001 -0.00011 0.00006 0.00005 -0.00002 -0.00010 -0.00005 0.00002 0.00009 0.00007 0.00004 -0.00004 0.00001 -0.00004 0.00005 -0.00001 0.00004 -0.00007 0.00004 -0.00001 0.00005 -0.00004 0.00004 -0.00005 0.00000 0.00008 0.00002 -0.00010 -0.00213 -0.00222 -0.00218 0.00046 0.00055 0.00044 0.00056 0.00065 0.00055 0.00056 0.00065 0.00054 -0.00101 -0.00092 -0.00104 -0.00094 -0.00123 -0.00114 0.00052 0.00047 0.00045 0.00044 0.00038 0.00037 0.00064 0.00059 0.00058 0.00081 0.00075 0.00071 0.00104 0.00098 0.00094 0.00079 0.00073 0.00069 0.00018 0.00027 0.00045 0.00014 0.00022 0.00040 0.00015 0.00023 0.00042 -0.00075 -0.00070 -0.00062 -0.00057 -0.00091 -0.00087 0.00075 0.00069 0.00066 0.00059 0.00021 0.00017 0.00029 0.00024 -0.00148 -0.00158 -0.00142 -0.00155 -0.00165 -0.00150 2.79543 1.87300 2.39632 2.93974 2.93050 2.92264 2.95193 2.90817 2.09681 2.09282 2.84991 2.10714 2.83234 2.08372 2.08985 2.08892 2.08876 2.09017 2.08690 2.58604 2.85967 2.07524 2.08442 2.08796 2.08838 1.89578 1.91786 1.91862 1.94013 1.91903 1.86163 1.90580 1.96834 1.90336 1.91051 1.92707 1.87518 1.87705 1.95516 1.85118 1.89713 1.94273 1.91611 1.89948 2.11140 2.09695 2.07394 1.92772 1.92419 1.94006 1.90089 1.87946 1.89029 1.96471 1.91777 1.91778 1.88948 1.88195 1.89031 2.10136 2.03591 2.14591 2.16418 2.01294 2.10604 1.94408 1.92823 1.93419 1.90161 1.90371 1.84931 1.06456 -3.09577 -1.05586 -0.92436 -3.07183 1.16215 -3.03866 1.09706 -0.95214 1.13232 -1.01515 -3.06435 -2.67021 0.51697 -0.55616 2.63101 1.50819 -1.58782 3.04603 -1.13550 0.96089 0.93244 3.03409 -1.15270 -1.10444 0.99721 3.09360 -1.09884 1.00841 3.08664 0.99161 3.09887 -1.10608 3.06462 -1.11131 0.96692 2.94303 0.87363 -1.23068 -1.20595 3.00783 0.90353 0.83621 -1.23319 2.94569 -2.53788 0.61223 -0.40709 2.74302 1.70697 -1.42610 3.12477 -0.02088 -0.06202 3.07552 -0.00124 3.13140 -3.13851 -0.00587 3.13668 1.02063 -1.02367 -0.00908 -2.12514 2.11375 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000013 0.004630 0.000870 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.167818e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 3 3 3 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 10 11 11 11 5 25 6 4 6 7 8 5 12 13 10 14 9 15 16 17 18 19 20 10 11 21 22 23 24 1.4795 0.9911 1.2681 1.5557 1.5506 1.5465 1.5621 1.5388 1.1096 1.1075 1.5081 1.115 1.4988 1.1027 1.1059 1.1054 1.1053 1.1061 1.1043 1.3685 1.5133 1.0982 1.103 1.1049 1.1051 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 5 4 4 4 6 6 7 3 3 3 5 5 12 1 1 1 4 4 10 2 2 3 3 3 3 15 15 16 3 3 3 18 18 19 6 6 10 5 5 9 9 9 9 22 22 23 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 25 6 7 8 7 8 8 5 12 13 12 13 13 4 10 14 10 14 14 3 9 9 15 16 17 16 17 17 18 19 20 19 20 20 10 11 11 9 21 21 22 23 24 23 24 24 108.6163 109.8763 109.9304 111.1529 109.9611 106.6675 109.1974 112.7738 109.0555 109.4626 110.4181 107.4434 107.5424 112.0098 106.0718 108.6866 111.3172 109.7956 108.8317 120.9804 120.143 118.8251 110.4515 110.2533 111.16 108.9118 107.6799 108.3017 112.5675 109.8823 109.8803 108.2617 107.8247 108.3074 120.3971 116.653 122.9495 123.9989 115.3301 120.6692 111.3853 110.4819 110.8211 108.9494 109.0734 105.9633 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 25 25 25 6 6 6 7 7 7 8 8 8 4 4 7 7 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 7 3 3 3 12 12 12 13 13 13 1 1 4 4 14 14 2 2 3 3 6 6 11 11 6 6 6 10 10 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 9 9 9 9 9 9 9 9 9 5 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 9 9 9 9 10 10 10 10 11 11 11 11 11 4 10 14 5 12 13 5 12 13 5 12 13 2 9 2 9 2 9 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 1 10 14 1 10 14 1 10 14 9 21 9 21 9 21 10 11 10 11 5 21 5 21 22 23 24 22 23 61.1172 -177.2472 -60.3716 -52.9884 -176.0344 66.5608 -174.1344 62.8195 -54.5852 64.8453 -58.2008 -175.6055 -152.934 29.6725 -31.8064 150.8001 86.483 -90.9104 174.4951 -65.0862 55.0289 53.4 173.8186 -66.0663 -63.3168 57.1019 177.217 -63.0054 57.7349 176.8107 56.7559 177.4962 -63.428 175.5448 -63.7149 55.3609 168.6129 50.04 -70.5382 -69.1036 172.3235 51.7452 47.9026 -70.6702 168.7515 -145.3672 35.1183 -23.2889 157.1966 97.8547 -81.6598 178.9931 -1.2355 -3.591 176.1803 -0.0834 179.4064 -179.84 -0.3501 179.8033 58.5682 -58.5701 -0.4317 -121.6668 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 140.0951 AuxInfo=1/0/N:11,7,8,10,4,9,5,6,3,1,2/E:(2,3)/CRV:4.3,6.3,8.3,11.1/rA:25OO1CCCC3CCC3C3CHHHHHHHHHHHHHH/rB:;;s3;s1s4;s2s3;s3;s3;s6;s5s9;s9;s4;s4;s5;s7;s7;s7;s8;s8;s8;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.340624 0.000000 3.761811 2.420486 0.000000 2.385436 3.612833 1.536562 0.000000 1.426654 4.170223 2.552375 1.526309 0.000000 4.147967 1.231715 1.535187 2.505644 2.940631 0.000000 4.860480 2.802822 1.537854 2.497503 3.879215 2.511512 0.000000 4.449669 3.202079 1.535915 2.545026 3.110296 2.490783 2.502049 0.000000 3.569598 2.362860 2.610803 2.881849 2.520036 1.498826 3.859956 3.353988 0.000000 2.391226 3.559181 2.906922 2.506640 1.498476 2.455436 4.310115 3.531826 1.341869 0.000000 4.789597 2.808473 3.961179 4.362859 3.907179 2.560212 5.045582 4.590910 1.497087 2.496545 0.000000 2.701479 4.510383 2.181894 1.098175 2.154439 3.470529 2.771227 2.778997 3.938698 3.441536 5.431158 0.000000 2.511870 3.761659 2.170858 1.100286 2.150605 2.802850 2.665011 3.490129 3.141366 2.869410 4.494313 1.745417 0.000000 2.041291 4.704146 2.941496 2.176608 1.095393 3.495900 4.331917 2.932396 3.124073 2.123559 4.446229 2.436066 3.057225 0.000000 5.825000 2.644930 2.191452 3.469624 4.723311 2.789694 1.096145 2.730612 4.273511 4.954487 5.258210 3.772141 3.700257 5.083792 0.000000 5.046686 3.878019 2.187143 2.735145 4.199294 3.476592 1.095659 2.786794 4.719840 4.942489 6.008964 2.554777 2.964403 4.519674 1.769348 0.000000 4.927327 2.913349 2.187138 2.766012 4.155955 2.745597 1.096237 3.469284 3.980542 4.476961 5.058734 3.164340 2.474680 4.830211 1.764089 1.773153 0.000000 4.217388 3.568410 2.197275 2.854025 2.839767 2.729870 3.476326 1.095080 3.106948 3.099063 4.262061 3.184286 3.877051 2.406656 3.737195 3.811808 4.340446 0.000000 4.641747 4.185920 2.184516 2.785233 3.472953 3.460409 2.778987 1.095517 4.299120 4.253364 5.616710 2.568581 3.759376 3.136846 3.102322 2.615552 3.802380 1.771633 0.000000 5.483061 3.049976 2.182797 3.499689 4.111022 2.757899 2.725775 1.096430 3.810962 4.286341 4.810532 3.777806 4.326113 3.958884 2.494474 3.113295 3.726420 1.757136 1.771434 0.000000 2.619926 4.451961 3.991032 3.475840 2.206268 3.447060 5.395111 4.500852 2.096305 1.088123 2.700619 4.324387 3.756152 2.634302 6.032323 6.011354 5.518043 3.908835 5.190958 5.239931 0.000000 4.806224 3.889854 4.765567 4.907792 4.139523 3.499966 5.960944 5.328700 2.160749 2.641222 1.095203 5.948830 5.032326 4.623674 6.263683 6.866157 5.963528 4.836203 6.302493 5.653352 2.380547 0.000000 5.280679 2.791033 4.323331 4.744525 4.522871 2.849689 5.141125 5.193509 2.141090 3.205990 1.094862 5.839940 4.641687 5.224028 5.316163 6.165329 4.940658 5.053288 6.212644 5.352499 3.458845 1.767639 0.000000 5.588683 2.804746 4.239095 4.927683 4.536552 2.829987 5.292303 4.572580 2.141549 3.209063 1.094964 5.943855 5.214161 4.886264 5.302271 6.271692 5.455114 4.195235 5.649099 4.571239 3.452039 1.767581 1.778101 0.000000 0.972644 5.899720 4.012175 2.530542 1.953961 4.703655 4.959280 4.586363 4.350257 3.226714 5.659711 2.426462 2.712043 2.271760 5.973744 4.930811 5.083902 4.448721 4.546168 5.666425 3.534727 5.738310 6.148709 6.406583 0.000000 1.2846156 1.1179208 0.7098263 -9.91871 -9.91468 -9.90078 -9.89130 -9.88643 -9.87877 -0.96548 -0.95535 -0.77826 -0.73578 -0.68032 -0.63189 -0.62250 -0.60454 -0.54873 -0.52035 -0.47759 -0.44798 -0.43585 -0.41982 -0.40153 -0.39102 -0.37736 -0.37158 -0.36349 -0.34934 -0.34017 -0.33370 -0.32630 -0.32280 -0.31497 -0.30462 -0.29302 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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 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 -18.76335 -18.75021 -9.97869 -9.96034 -9.92124 -9.91871 -9.91468 -9.90078 -9.89130 -9.88643 -9.87877 -0.96548 -0.95535 -0.77826 -0.73578 -0.68032 -0.63189 -0.62250 -0.60454 -0.54873 -0.52035 -0.47759 -0.44798 -0.43585 -0.41982 -0.40153 -0.39102 -0.37736 -0.37158 -0.36349 -0.34934 -0.34017 -0.33370 -0.32630 -0.32280 -0.31497 -0.30462 -0.29302 -0.27655 -0.24365 -0.21985 -0.19560 -0.08667 0.01085 0.05247 0.07708 0.09860 0.10526 0.11434 0.12203 0.12559 0.13332 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6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 1.13229 0.85950 0.94300 0.90716 1.11805 1.07507 1.27230 0.35605 0.29144 0.47184 1.13247 0.85919 0.97474 0.84759 1.11887 1.31902 0.95413 0.23525 0.39555 0.33984 1.17431 0.81393 0.72565 0.49355 0.87392 0.86224 0.86701 -0.01895 0.01320 -0.05078 1.17427 0.81409 0.72495 0.64053 0.86343 0.90217 0.91553 0.08302 0.20441 0.21111 1.17433 0.81404 0.74327 0.55443 0.78055 0.91390 0.89988 0.04497 0.12165 0.09561 1.17459 0.81362 0.78920 0.40336 0.86902 0.93347 0.67693 0.09107 0.05003 0.16986 1.17422 0.81425 0.72503 0.70585 0.91098 0.90260 0.90817 0.19535 0.20243 0.20905 1.17422 0.81424 0.72469 0.70771 0.93589 0.92340 0.86533 0.24469 0.23544 0.13215 1.17441 0.81387 0.75888 0.37910 0.92285 0.90726 0.75964 -0.11275 -0.11748 0.21019 1.17442 0.81388 0.75698 0.55287 0.95426 0.91117 0.73510 0.10916 0.11863 0.21944 1.17415 0.81430 0.72496 0.71998 0.94429 0.86901 0.93958 0.22242 0.14268 0.23939 0.51855 0.27961 0.51206 0.23860 0.52253 0.25272 0.51136 0.24514 0.51484 0.27496 0.51417 0.26253 0.51648 0.25738 0.51392 0.26296 0.51268 0.24794 0.51748 0.23255 0.51386 0.26760 0.50922 0.24196 0.51006 0.24891 0.49874 0.15819 1.7996 -2.2404 -1.5900 3.2842 -76.6943 -59.1506 -66.7484 -0.5682 -1.0961 -0.7751 -9.1632 8.3805 0.7827 -0.5682 -1.0961 -0.7751 8.1624 8.8686 5.8223 18.9000 -18.9713 -11.9878 -2.1108 2.8961 0.9443 -0.2532 -1087.3441 -956.6526 -271.8452 -37.9878 -3.1647 -32.6939 1.7634 -3.2876 1.7919 -296.7587 -217.6242 -213.3721 -9.6994 5.5258 -9.3827 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:11,7,8,10,4,9,5,6,3,1,2/E:(2,3)/CRV:4.3,6.3,8.3,11.1/rA:25OO1CCCC3CCC3C3CHHHHHHHHHHHHHH/rB:;;s3;s1s4;s2s3;s3;s3;s6;s5s9;s9;s4;s4;s5;s7;s7;s7;s8;s8;s8;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.505264 0.000000 3.881041 2.456973 0.000000 2.502662 3.690614 1.555728 0.000000 1.479476 4.238242 2.577157 1.538840 0.000000 4.261861 1.268061 1.550631 2.542658 2.970447 0.000000 5.025235 2.840599 1.546529 2.540145 3.925054 2.536444 0.000000 4.531700 3.201821 1.562103 2.571843 3.122515 2.496819 2.533908 0.000000 3.627711 2.400682 2.625269 2.894595 2.540671 1.498827 3.875125 3.381076 0.000000 2.387152 3.630680 2.945340 2.515870 1.508074 2.488949 4.351826 3.586935 1.368471 0.000000 4.842172 2.826151 3.987272 4.387997 3.944751 2.563457 5.059916 4.638789 1.513257 2.532850 0.000000 2.845621 4.571667 2.185990 1.109560 2.188720 3.500961 2.792759 2.787619 3.963632 3.474488 5.469776 0.000000 2.633735 3.850227 2.189714 1.107452 2.148531 2.831497 2.730653 3.526811 3.111138 2.821193 4.465698 1.788382 0.000000 2.118750 4.684596 2.915327 2.184812 1.114994 3.456886 4.332457 2.863800 3.108347 2.145469 4.454385 2.477360 3.073516 0.000000 5.960714 2.548820 2.190739 3.503817 4.747933 2.730099 1.102664 2.802716 4.214829 4.949919 5.178683 3.820115 3.729409 5.071392 0.000000 5.273997 3.896417 2.190620 2.826129 4.279727 3.500371 1.105878 2.749253 4.752528 5.012946 6.039081 2.624450 3.125676 4.540103 1.797022 0.000000 5.056735 3.084830 2.201795 2.757419 4.176108 2.844836 1.105413 3.510664 4.035441 4.515342 5.127381 3.109732 2.482439 4.816830 1.782741 1.792388 0.000000 4.259398 3.570658 2.233190 2.879799 2.842819 2.737884 3.517321 1.105316 3.142735 3.160964 4.324617 3.201064 3.902400 2.315343 3.800852 3.796789 4.392915 0.000000 4.715485 4.195555 2.199704 2.797143 3.478334 3.471951 2.802917 1.106050 4.327813 4.304475 5.669338 2.554705 3.791169 3.082418 3.209767 2.561221 3.802904 1.791997 0.000000 5.572993 3.012712 2.198408 3.526728 4.130905 2.753324 2.733342 1.104342 3.840628 4.350492 4.860844 3.783720 4.360780 3.896404 2.546473 3.024363 3.774189 1.785662 1.791725 0.000000 2.529413 4.541258 4.041276 3.478755 2.212993 3.496526 5.441593 4.583716 2.147508 1.098166 2.770854 4.354278 3.683759 2.694514 6.036701 6.088698 5.549506 4.007601 5.267156 5.340006 0.000000 4.812755 3.915893 4.795120 4.922524 4.170265 3.506812 5.976146 5.393271 2.173448 2.662548 1.103020 5.985602 4.976377 4.654047 6.194587 6.904975 6.011436 4.920382 6.371463 5.727338 2.436852 0.000000 5.386779 2.779931 4.319028 4.765487 4.580118 2.834782 5.111485 5.209537 2.163521 3.260322 1.104890 5.868623 4.616271 5.247935 5.164066 6.164226 4.979860 5.092958 6.232075 5.355697 3.548804 1.796928 0.000000 5.645534 2.799256 4.287717 4.974181 4.581771 2.840172 5.329103 4.638539 2.167960 3.261738 1.105104 6.000693 5.213680 4.885323 5.250134 6.303464 5.559352 4.272471 5.724939 4.642118 3.544062 1.798489 1.764554 0.000000 0.991117 6.106796 4.178109 2.692996 2.026661 4.858636 5.180702 4.711162 4.440348 3.255805 5.743912 2.628883 2.891025 2.377553 6.184644 5.221273 5.249754 4.524663 4.660544 5.800357 3.479321 5.773952 6.280057 6.500369 0.000000 1.2807802 1.0715050 0.6870235 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= 137 137 137 137 137 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 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= 4465 NPrTT= 22428 LenC2= 4321 LenP2D= 15327. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.09D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 137 137 137 137 137 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -500.835120323174 -500.939429087330 -0.104308764156 -501.044932899516 -0.105503812186 -500.215030734394 0.829902165122 -501.022548486241 -0.807517751847 -501.125899527628 -0.103351041387 -501.126120256682 -0.000220729054 -501.126284014049 -0.000163757367 -501.126292991598 -0.000008977549 -501.126360317278 -0.000067325680 -501.126359935732 0.000000381546 -501.126360629916 -0.000000694184 -501.126360645001 -0.000000015085 -501.126360676438 -0.000000031437 -501.126360678670 -0.000000002232 -501.126360678771 -0.000000000101 -501.126360678766 0.000000000005 -501.126360678785 -0.000000000019 -501.126360679 18 4.992696583414e+02 -2.470686848468e+03 8.194502037427e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418840. IVT= 77664 IEndB= 77664 NGot= 4160749568 MDV= 4114673469 LenX= 4114673469 LenY= 4114653984 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.08013508e-01 -8.81431206e-01 -6.25551745e-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 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.028485720 0.017054439 0.014275257 -0.046484392 0.015755315 0.010112225 -0.003407611 -0.009338382 0.008886854 -0.004423669 0.001014628 -0.004422598 -0.017261186 -0.000908255 0.000846010 0.035190380 -0.006303566 -0.008876073 -0.005061461 0.001116551 0.001035252 -0.000246493 0.003300292 -0.007644831 -0.015716733 -0.002574176 0.001728921 0.022462524 -0.004530152 -0.001341145 0.001867567 0.002889711 -0.001333379 -0.001121546 -0.008177695 -0.003818715 0.001571170 0.005233834 0.003794343 -0.004335726 -0.002936713 -0.013889883 -0.004115754 0.002288015 -0.001455064 0.002920350 -0.006312112 -0.001659041 0.000515126 0.001356798 0.005778038 0.005152073 0.003119010 -0.004509542 0.001554878 -0.006539608 0.000275018 -0.005783582 0.000717256 0.000027304 0.007841484 0.002563614 -0.000499416 0.005990792 0.001473674 -0.000816711 -0.005844661 0.001895283 0.003817792 -0.007077815 0.002472436 -0.001577321 0.007328566 -0.014630198 0.001266709 0.046484392 0.010111137 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -501.135434884704 -501.135447464384 -0.000012579679 -501.135447068477 0.000000395906 -501.135447631764 -0.000000563286 -501.135447681229 -0.000000049465 -501.135447696505 -0.000000015276 -501.135447696796 -0.000000000291 -501.135447696802 -0.000000000006 -501.135447696804 -0.000000000002 -501.135447697 9 4.986095713118e+02 -2.453916646799e+03 8.115060608546e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418840. IVT= 77664 IEndB= 77664 NGot= 4160749568 MDV= 4114673469 LenX= 4114673469 LenY= 4114653984 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= 9591 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 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 -18.768345 -18.751061 -9.981920 -9.967361 -9.928466 -9.925121 -9.922205 -9.907590 -9.896447 -9.889796 -9.883401 -0.945040 -0.935499 -0.773732 -0.729976 -0.679478 -0.628056 -0.620433 -0.602662 -0.544111 -0.517699 -0.470891 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2.928424 2.916044 2.971849 2.921004 3.044600 3.160180 3.018245 2.989294 2.615892 2.640646 2.708226 2.693226 2.599941 2.744488 2.737661 2.652433 2.706236 2.703023 2.722568 2.758070 2.673978 2.886874 2.964962 3.133478 5.033715 4.920372 57.415087 57.409431 57.401857 57.399806 57.392228 57.396925 57.396732 57.389375 57.387248 105.848532 105.842647 4.986095713118D+02 PT846.500S 2017-06-17T13:58:38.000+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 O O C C C C C C C C C H H H H H H H H H H H H H H -0.426689 -0.176651 0.245928 -0.533491 -0.142631 0.028855 -0.747941 -0.757744 0.304032 -0.345905 -0.790766 0.201838 0.249338 0.224753 0.243498 0.210192 0.223303 0.226141 0.223114 0.239376 0.249979 0.218538 0.248824 0.241032 0.343076 0.00000 -9.92512 -9.92221 -9.90759 -9.89645 -9.88980 -9.88340 -0.94504 -0.93550 -0.77373 -0.72998 -0.67948 -0.62806 -0.62043 -0.60266 -0.54411 -0.51770 -0.47089 -0.44441 -0.42948 -0.41582 -0.39691 -0.38726 -0.37391 -0.36802 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-0.09094 0.15940 -0.17231 -0.03860 0.01571 0.00604 0.02244 -0.02240 0.01267 0.01453 -0.04341 0.01901 -0.01900 0.00104 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 1.13238 0.85942 0.94723 0.92376 1.06539 1.07582 1.28697 0.35083 0.31228 0.49646 1.13254 0.85913 0.97673 0.86464 1.09750 1.31448 0.95188 0.24702 0.40884 0.35360 1.17437 0.81394 0.72430 0.51603 0.86305 0.85434 0.85697 -0.01843 0.02399 -0.03750 1.17431 0.81412 0.72408 0.64970 0.85180 0.89979 0.90988 0.07767 0.20337 0.20274 1.17442 0.81405 0.74111 0.57653 0.75237 0.90500 0.89734 0.03585 0.11205 0.12128 1.17466 0.81364 0.78765 0.42553 0.86201 0.92526 0.66327 0.07894 0.04612 0.18031 1.17425 0.81428 0.72384 0.71380 0.90676 0.89900 0.90211 0.19534 0.19991 0.20366 1.17426 0.81426 0.72347 0.71738 0.93138 0.91504 0.85481 0.24382 0.23166 0.13179 1.17444 0.81391 0.75688 0.40917 0.91183 0.90139 0.75664 -0.12799 -0.11865 0.22098 1.17447 0.81391 0.75816 0.57497 0.94821 0.90439 0.71954 0.10534 0.10984 0.22002 1.17419 0.81432 0.72348 0.73077 0.93899 0.86059 0.93362 0.22462 0.14367 0.23949 0.51308 0.28948 0.50920 0.25307 0.51308 0.26788 0.50712 0.24338 0.51065 0.28322 0.51049 0.27188 0.51221 0.26635 0.51007 0.27131 0.50912 0.25057 0.51140 0.23392 0.51074 0.27448 0.50540 0.24794 0.50571 0.25296 0.48952 0.17098 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 O O C C C C C C C C C H H H H H H H H H H H H H H -0.450535 -0.206376 0.228959 -0.507446 -0.130003 0.042605 -0.732935 -0.737880 0.301405 -0.328839 -0.783748 0.197439 0.237733 0.219045 0.249501 0.206132 0.217624 0.221446 0.218624 0.240313 0.254678 0.214781 0.246652 0.241328 0.339496 0.00000 7.60625756e-01 -9.27281063e-01 -5.32054191e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9333 -2.3569 -1.3523 3.3349 -76.8135 -59.5367 -66.8691 -0.5795 -1.2603 -0.3572 -9.0737 8.2030 0.8706 -0.5795 -1.2603 -0.3572 11.6234 8.5381 7.9341 18.8223 -21.0649 -8.7348 -2.3889 2.6499 1.5135 -0.4192 -1130.0574 -967.4064 -270.2258 -45.3695 -3.3111 -31.8579 1.9372 -4.3938 -0.5543 -303.8640 -225.8023 -216.7060 -8.0825 4.1953 -9.8309 0 -501.1354477 6.259E-9 2.741E-5 -6.74607,6.0987666,0.6473034,-0.4308562,-0.9369956,-0.2655929 C01[X(C9H14O2)] 0.7606258 -0.9272811 -0.5320542 @ -0.000063937 0.000083405 -0.000057683 -0.000065067 0.000015657 0.000004250 0.000044440 -0.000052657 -0.000018207 -0.000040971 -0.000014985 0.000003561 0.000100419 -0.000024872 0.000053691 0.000060483 0.000028911 0.000026486 -0.000022630 -0.000009098 0.000024967 -0.000007761 0.000035645 -0.000010780 -0.000004211 -0.000028700 -0.000010677 -0.000001767 0.000023802 0.000009881 0.000026523 0.000017989 -0.000007244 0.000001489 -0.000003383 -0.000018420 0.000002704 0.000013992 0.000007094 -0.000006034 0.000000093 -0.000028850 0.000006569 -0.000004501 -0.000004257 0.000013814 -0.000012899 -0.000014104 0.000003676 0.000003317 -0.000009677 0.000008931 -0.000005828 0.000003893 0.000001278 -0.000014499 -0.000000616 -0.000000034 -0.000008760 -0.000000101 -0.000003063 0.000006002 0.000011618 -0.000004914 -0.000002329 0.000008309 -0.000032243 -0.000009138 0.000005201 -0.000018985 0.000001948 0.000002674 0.000001292 -0.000039112 0.000018990 140.0951 AuxInfo=1/0/N:11,7,8,10,4,9,5,6,3,1,2/E:(2,3)/CRV:4.3,6.3,8.3,11.1/rA:25OO1CCCC3CCC3C3CHHHHHHHHHHHHHH/rB:;;s3;s1s4;s2s3;s3;s3;s6;s5s9;s9;s4;s4;s5;s7;s7;s7;s8;s8;s8;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000089193 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 140.0951 0 1 AuxInfo=1/0/N:11,7,8,10,4,9,5,6,3,1,2/E:(2,3)/CRV:4.3,6.3,8.3,11.1/rA:25OO1CCCC3CCC3C3CHHHHHHHHHHHHHH/rB:;;s3;s1s4;s2s3;s3;s3;s6;s5s9;s9;s4;s4;s5;s7;s7;s7;s8;s8;s8;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-987.inp" -scrdir="/scratch/" chk=000089193-Freq.chk nprocshared=4 mem=7GB #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 000089193 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 16 12 12 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000140 0.000033 0.010404 0.002409 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.645904e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 642.6655883175 138 320 138 42 42 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 0 140.0951 AuxInfo=1/0/N:11,7,8,10,4,9,5,6,3,1,2/E:(2,3)/CRV:4.3,6.3,8.3,11.1/rA:25OO1CCCC3CCC3C3CHHHHHHHHHHHHHH/rB:;;s3;s1s4;s2s3;s3;s3;s6;s5s9;s9;s4;s4;s5;s7;s7;s7;s8;s8;s8;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.505263 0.000000 3.881041 2.456973 0.000000 2.502662 3.690613 1.555728 0.000000 1.479475 4.238242 2.577157 1.538840 0.000000 4.261861 1.268061 1.550632 2.542657 2.970448 0.000000 5.025235 2.840599 1.546529 2.540144 3.925053 2.536443 0.000000 4.531700 3.201821 1.562103 2.571843 3.122515 2.496820 2.533909 0.000000 3.627710 2.400682 2.625269 2.894595 2.540672 1.498827 3.875125 3.381076 0.000000 2.387151 3.630680 2.945340 2.515869 1.508074 2.488949 4.351826 3.586935 1.368472 0.000000 4.842172 2.826151 3.987273 4.387997 3.944751 2.563457 5.059916 4.638789 1.513257 2.532851 0.000000 2.845621 4.571666 2.185989 1.109560 2.188719 3.500961 2.792759 2.787619 3.963632 3.474487 5.469775 0.000000 2.633735 3.850227 2.189715 1.107452 2.148531 2.831497 2.730653 3.526811 3.111138 2.821192 4.465698 1.788383 0.000000 2.118750 4.684596 2.915327 2.184813 1.114995 3.456887 4.332457 2.863801 3.108348 2.145469 4.454385 2.477360 3.073517 0.000000 5.960713 2.548820 2.190739 3.503816 4.747932 2.730098 1.102664 2.802716 4.214829 4.949919 5.178683 3.820114 3.729408 5.071392 0.000000 5.273997 3.896416 2.190620 2.826129 4.279727 3.500371 1.105878 2.749254 4.752528 5.012946 6.039081 2.624450 3.125676 4.540104 1.797021 0.000000 5.056734 3.084830 2.201795 2.757419 4.176107 2.844836 1.105413 3.510664 4.035441 4.515342 5.127381 3.109732 2.482439 4.816830 1.782741 1.792387 0.000000 4.259397 3.570659 2.233190 2.879798 2.842819 2.737885 3.517322 1.105315 3.142736 3.160964 4.324618 3.201063 3.902400 2.315343 3.800852 3.796789 4.392915 0.000000 4.715485 4.195554 2.199704 2.797143 3.478334 3.471951 2.802917 1.106051 4.327813 4.304475 5.669338 2.554705 3.791170 3.082419 3.209767 2.561221 3.802904 1.791996 0.000000 5.572992 3.012712 2.198407 3.526727 4.130905 2.753324 2.733342 1.104342 3.840628 4.350493 4.860844 3.783720 4.360780 3.896405 2.546473 3.024363 3.774189 1.785662 1.791725 0.000000 2.529413 4.541258 4.041276 3.478755 2.212993 3.496526 5.441593 4.583716 2.147507 1.098166 2.770854 4.354278 3.683758 2.694514 6.036700 6.088698 5.549505 4.007601 5.267156 5.340006 0.000000 4.812754 3.915893 4.795120 4.922523 4.170265 3.506812 5.976145 5.393271 2.173447 2.662548 1.103020 5.985601 4.976376 4.654047 6.194586 6.904975 6.011436 4.920382 6.371463 5.727337 2.436852 0.000000 5.386779 2.779931 4.319029 4.765487 4.580119 2.834783 5.111485 5.209537 2.163521 3.260323 1.104890 5.868624 4.616271 5.247936 5.164067 6.164226 4.979860 5.092959 6.232075 5.355697 3.548804 1.796928 0.000000 5.645534 2.799257 4.287718 4.974181 4.581771 2.840172 5.329103 4.638539 2.167960 3.261739 1.105104 6.000693 5.213680 4.885323 5.250134 6.303465 5.559352 4.272471 5.724939 4.642118 3.544062 1.798489 1.764554 0.000000 0.991118 6.106796 4.178110 2.692996 2.026660 4.858637 5.180702 4.711163 4.440348 3.255805 5.743912 2.628883 2.891026 2.377554 6.184643 5.221273 5.249754 4.524663 4.660545 5.800357 3.479321 5.773952 6.280057 6.500370 0.000000 C9H14O2 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 0 140.0951 AuxInfo=1/0/N:11,7,8,10,4,9,5,6,3,1,2/E:(2,3)/CRV:4.3,6.3,8.3,11.1/rA:25OO1CCCC3CCC3C3CHHHHHHHHHHHHHH/rB:;;s3;s1s4;s2s3;s3;s3;s6;s5s9;s9;s4;s4;s5;s7;s7;s7;s8;s8;s8;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.2807803 1.0715050 0.6870235 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= 4465 NPrTT= 22428 LenC2= 4321 LenP2D= 15327. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.09D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 137 137 137 137 137 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -500.856576294022 -500.953040401678 -0.096464107656 -501.025276726652 -0.072236324974 -500.486225215051 0.539051511601 -501.085684677034 -0.599459461983 -501.132512849532 -0.046828172498 -501.135318339175 -0.002805489643 -501.135457798808 -0.000139459633 -501.135471375916 -0.000013577108 -501.135461343111 0.000010032805 -501.135460939147 0.000000403963 -501.135461594115 -0.000000654968 -501.135461583664 0.000000010451 -501.135461631278 -0.000000047613 -501.135461631819 -0.000000000542 -501.135461631872 -0.000000000052 -501.135461631878 -0.000000000007 -501.135461632 17 4.986094983355e+02 -2.453916623272e+03 8.115060749871e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418796. IVT= 77620 IEndB= 77620 NGot= 939524096 MDV= 893448041 LenX= 893448041 LenY= 893428556 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= 9591 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= 939523704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47348533. 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= 9591 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= 5.17D-15 1.28D-09 XBig12= 2.66D+02 1.04D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.17D-15 1.28D-09 XBig12= 1.28D+02 2.28D+00. 75 vectors produced by pass 2 Test12= 5.17D-15 1.28D-09 XBig12= 1.91D-01 3.84D-02. 75 vectors produced by pass 3 Test12= 5.17D-15 1.28D-09 XBig12= 4.28D-05 7.53D-04. 36 vectors produced by pass 4 Test12= 5.17D-15 1.28D-09 XBig12= 2.59D-09 6.56D-06. 3 vectors produced by pass 5 Test12= 5.17D-15 1.28D-09 XBig12= 1.81D-13 3.82D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 339 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 119.152 5.461 106.245 -3.216 -0.773 75.834 252.541 26.897 160.703 -15.404 -5.857 123.622 (Enter /mnt/data/applications/G09/g09/l716.exe) PT921S 2017-06-17T14:02:49.000+02:00 -18.76835 -18.75106 -9.98192 -9.96736 -9.92847 -9.92512 -9.92221 -9.90759 -9.89645 -9.88980 -9.88340 -0.94504 -0.93550 -0.77373 -0.72998 -0.67948 -0.62806 -0.62043 -0.60266 -0.54411 -0.51770 -0.47089 -0.44441 -0.42948 -0.41582 -0.39691 -0.38726 -0.37391 -0.36802 -0.36013 -0.34908 -0.33897 -0.33415 -0.32534 -0.31990 -0.31247 -0.30198 -0.29104 -0.28045 -0.24177 -0.22301 -0.19670 -0.09414 0.00557 0.04331 0.07118 0.09272 0.10027 0.10954 0.11927 0.11989 0.12915 0.14259 0.14907 0.15283 0.16060 0.16265 0.16848 0.18017 0.18337 0.18696 0.19188 0.20680 0.21722 0.22779 0.24212 0.25076 0.25297 0.26003 0.28391 0.29145 0.31113 0.31778 0.32572 0.33349 0.35037 0.35922 0.36452 0.38255 0.38804 0.39946 0.40537 0.43053 0.44405 0.45115 0.47589 0.49562 0.49700 0.51347 0.52939 0.55170 0.55880 0.59015 0.59800 0.64088 0.67575 0.73007 0.76169 0.77712 0.80797 0.82462 0.87801 0.88984 0.90118 0.92064 0.94821 0.96249 0.97741 1.00810 1.04771 1.05944 1.06572 1.07633 1.08190 1.10569 1.13815 1.14857 1.16852 1.18096 1.24134 1.26018 1.27261 1.30548 1.32965 1.42445 1.69988 1.72757 22.36693 22.54760 22.56663 22.62440 22.62552 22.64014 22.64673 22.69036 22.72651 41.50784 41.56289 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 O O C C C C C C C C C H H H H H H H H H H H H H H -0.450540 -0.206377 0.228880 -0.507423 -0.129982 0.042670 -0.732958 -0.737863 0.301374 -0.328869 -0.783733 0.197434 0.237733 0.219048 0.249507 0.206137 0.217629 0.221448 0.218623 0.240316 0.254692 0.214779 0.246648 0.241331 0.339496 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O C C C C C C C C C -0.111044 -0.206377 0.228880 -0.072256 0.089066 0.042670 -0.059685 -0.057477 0.301374 -0.074178 -0.080975 0.00000 -7.77419339e-01 -9.11064809e-01 5.35771493e-01 1.19152456e+02 5.46092799e+00 1.06244759e+02 -3.21626778e+00 -7.72764935e-01 7.58338154e+01 -17.5482 -9.5748 -0.0009 -0.0009 -0.0009 12.8444 53.7608 128.4497 132.0050 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 53.5450 128.4058 131.9977 167.9152 196.0038 223.4851 240.1748 265.3318 274.6389 286.1286 307.5784 336.0209 362.7927 392.8853 408.5674 443.7041 506.2686 564.4502 586.5062 710.2262 755.8476 829.3088 862.6498 897.1307 926.4771 942.3723 950.0640 977.4998 998.7662 1029.4857 1038.1196 1051.7589 1088.8873 1138.5374 1173.3545 1194.2247 1204.3782 1225.5206 1265.9254 1290.4734 1338.4260 1348.0756 1373.9485 1380.6373 1393.6582 1399.4632 1450.2647 1454.7916 1463.9410 1468.3703 1471.3378 1475.3398 1491.7326 1572.9976 1657.5937 2911.2498 2972.6317 2976.4198 2983.5989 2989.0666 3040.6055 3070.6634 3071.1168 3076.1874 3083.8497 3097.9334 3100.7531 3121.5254 3559.1338 5.1779 2.7936 1.1537 2.3601 1.4719 1.7213 1.2241 1.3989 2.1171 1.8468 2.7168 3.1335 4.0551 3.0893 5.3013 3.5704 3.3706 3.3122 2.4658 4.3860 4.3452 2.8940 1.5996 2.1147 2.4660 1.5813 2.0953 2.0751 1.7091 1.5941 1.9025 1.5391 1.5682 1.9558 2.3167 1.2681 2.3375 2.4729 1.6758 1.3146 1.5145 2.5022 1.2165 1.6906 1.2476 1.2425 1.0451 1.0628 1.0741 1.0718 1.0550 1.0561 1.0701 9.5583 7.3744 1.0808 1.0585 1.0365 1.0371 1.0361 1.1008 1.0993 1.0974 1.0996 1.1000 1.1012 1.0987 1.0917 1.0661 0.0087 0.0271 0.0118 0.0392 0.0333 0.0507 0.0416 0.0580 0.0941 0.0891 0.1514 0.2085 0.3145 0.2810 0.5214 0.4141 0.5090 0.6218 0.4998 1.3035 1.4626 1.1727 0.7014 1.0028 1.2472 0.8274 1.1143 1.1682 1.0045 0.9954 1.2080 1.0031 1.0955 1.4938 1.8792 1.0655 1.9977 2.1882 1.5823 1.2898 1.5985 2.6792 1.3530 1.8987 1.4277 1.4337 1.2951 1.3253 1.3562 1.3615 1.3456 1.3544 1.4030 13.9344 11.9380 5.3971 5.5111 5.4100 5.4397 5.4544 5.9963 6.1072 6.0985 6.1305 6.1633 6.2267 6.2238 6.2675 7.9570 3.8726 1.7414 1.1490 1.8296 1.6285 1.7806 1.5079 78.9782 7.9423 60.5360 3.8704 1.5290 16.1562 1.5730 1.3093 0.3567 9.5023 2.0663 1.6014 3.0642 2.5419 1.5017 7.1954 1.4888 36.0745 9.6991 22.4664 36.4744 40.3181 0.1935 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