Gaussian 09 GINC-KIMIK2034 CBGUSER 000266996 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 136.1064 0 1 AuxInfo=1/0/N:4,7,9,10,3,5,8,11,2,6,1/CRV:9.3,10.3/rA:27OC3CCCC3CCCCCHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s1s2;s4;s6s7;s5;s9;s1s10;s3;s3;s5;s5;s4;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27670.inp" -scrdir="/scratch/" chk=000266996.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000266996 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 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 6 11 3 5 6 4 12 13 7 16 17 9 14 15 8 8 18 19 20 21 10 22 23 11 24 25 26 27 1.3893 1.4482 1.508 1.5033 1.346 1.5364 1.1104 1.1084 1.5336 1.1051 1.1072 1.5356 1.1085 1.1096 1.5048 1.533 1.1052 1.1076 1.1098 1.11 1.5341 1.1061 1.1098 1.5271 1.1076 1.1086 1.1029 1.1071 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 6 3 3 5 2 2 2 4 4 12 3 3 3 7 7 16 2 2 2 9 9 14 1 1 2 4 4 4 8 8 18 6 6 6 7 7 20 5 5 5 10 10 22 9 9 9 11 11 24 1 1 1 10 10 26 1 2 2 2 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 5 6 6 4 12 13 12 13 13 7 16 17 16 17 17 9 14 15 14 15 15 2 8 8 8 18 19 18 19 19 7 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 10 26 27 26 27 27 118.6246 115.1234 120.1131 124.7258 113.4337 108.4419 109.7371 109.6007 109.2243 106.144 110.9346 109.9183 109.7064 110.257 109.7082 106.2049 112.3024 109.9347 109.9337 110.6909 108.6224 105.099 127.7511 106.0401 126.1994 110.3839 110.4967 109.7953 109.9919 109.7931 106.2982 111.4934 108.7382 109.4307 110.6525 110.7754 105.5591 113.5589 109.7684 108.8102 109.329 109.1641 105.925 113.4616 110.0846 108.7914 108.6845 109.5287 106.0236 112.5698 109.0408 100.6044 112.4422 111.752 109.7931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 11 11 6 6 6 5 5 5 6 6 6 3 3 3 6 6 6 3 3 5 5 2 2 2 12 12 12 13 13 13 3 3 3 16 16 16 17 17 17 2 2 2 14 14 14 15 15 15 1 1 1 2 2 2 4 4 4 18 18 18 19 19 19 5 5 5 22 22 22 23 23 23 9 9 9 24 24 24 25 25 25 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 11 11 11 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 2 8 10 26 27 4 12 13 4 12 13 9 14 15 9 14 15 1 8 1 8 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 10 22 23 10 22 23 10 22 23 7 20 21 7 20 21 6 20 21 6 20 21 6 20 21 11 24 25 11 24 25 11 24 25 1 26 27 1 26 27 1 26 27 -25.3711 155.703 80.4264 -45.0797 -160.4879 167.1214 -70.8766 44.657 -15.0071 106.9949 -137.4714 136.5191 -99.7702 15.4614 -41.2407 82.47 -162.2983 -179.7621 -1.0413 -2.1069 176.6139 45.5585 167.7608 -75.8105 -75.7961 46.4062 162.8349 168.3064 -69.4913 46.9374 -60.7748 177.3359 60.4016 177.2204 55.3311 -61.6032 60.5932 -61.2961 -178.2305 80.243 -157.0453 -41.5502 -43.0448 79.667 -164.838 -157.9489 -35.2372 80.2579 164.9846 -72.7491 42.0865 -13.9629 108.3033 -136.8611 43.8492 -77.308 165.9751 166.0359 44.8788 -71.8381 -77.3286 161.5143 44.7974 -32.0356 90.006 -154.217 -154.9891 -32.9474 82.8295 89.5605 -148.3979 -32.621 -52.6266 71.0099 -164.9856 -175.4437 -51.8072 72.1973 69.1445 -167.2191 -43.2146 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 24150 LenC2= 4711 LenP2D= 16607. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.31D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00196 0.00445 0.00525 0.00601 0.01036 0.01195 0.01340 0.01720 0.02709 0.02945 0.03090 0.03413 0.04086 0.04236 0.04288 0.04793 0.04881 0.04918 0.05252 0.05602 0.05655 0.05701 0.05982 0.06343 0.07215 0.07850 0.07905 0.08083 0.08365 0.08602 0.09283 0.09467 0.09653 0.09782 0.10483 0.11560 0.12159 0.12191 0.12589 0.13279 0.16700 0.18693 0.19727 0.20639 0.21148 0.24200 0.25383 0.27590 0.27834 0.28194 0.28506 0.28583 0.29453 0.30959 0.31577 0.32269 0.32565 0.32613 0.32627 0.32639 0.32721 0.32750 0.32769 0.32803 0.32862 0.32884 0.32920 0.33013 0.33028 0.33127 0.33146 0.33566 0.37827 0.45319 0.52296 RFO step: Lambda=-1.47916188D-07. 1 2 3 0.00131752 0.00000113 0.00000000 0.00001097 0.00001094 0.00001094 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 2.68977 2.79582 2.88947 2.89380 2.58385 2.91916 2.10253 2.09925 2.91687 2.09161 2.09500 2.92806 2.10210 2.09736 2.86585 2.91862 2.09083 2.09436 2.09660 2.09346 2.92750 2.09303 2.09008 2.90362 2.09703 2.09089 2.09448 2.08685 2.02903 1.99714 2.09191 2.19233 1.98813 1.90180 1.89958 1.91114 1.91620 1.84117 1.92185 1.91906 1.91441 1.93451 1.90340 1.86981 2.00993 1.94032 1.86117 1.92140 1.88897 1.83163 2.19008 1.91044 2.18266 1.91670 1.93774 1.90581 1.91835 1.91487 1.86974 1.95783 1.90445 1.88496 1.92687 1.93819 1.84770 1.98973 1.91096 1.88734 1.90203 1.90592 1.86372 1.95695 1.92738 1.90896 1.88208 1.91952 1.86669 1.96619 1.88635 1.83055 1.93363 1.94121 1.90190 -0.54905 2.59700 1.52389 -0.61833 -2.64538 2.99340 -1.15036 0.84909 -0.20932 1.93010 -2.35363 2.61707 -1.46567 0.52142 -0.45931 1.74114 -2.55496 3.04864 -0.09810 -0.16142 2.97502 0.79595 2.93245 -1.29884 -1.33835 0.79815 2.85004 2.93115 -1.21553 0.83636 -1.09087 3.06718 1.00947 3.06495 0.93981 -1.11789 1.01056 -1.11458 3.11091 1.33594 -2.81167 -0.78722 -0.87419 1.26139 -2.99735 -2.86695 -0.73137 1.29308 2.93469 -1.20764 0.79314 -0.20246 1.93840 -2.34401 0.78502 -1.34310 2.89616 2.92170 0.79358 -1.25035 -1.30982 2.84525 0.80132 -0.68651 1.41282 -2.82061 -2.82698 -0.72765 1.32210 1.42634 -2.75751 -0.70776 -0.82935 1.28614 -2.87887 -2.95481 -0.83931 1.27886 1.29874 -2.86896 -0.75078 0.00000 -0.00006 0.00000 0.00006 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00003 0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00008 0.00000 -0.00002 0.00002 -0.00001 -0.00005 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00003 0.00004 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00020 -0.00023 -0.00007 -0.00008 0.00013 0.00011 0.00003 -0.00001 -0.00015 0.00006 0.00004 -0.00010 0.00010 -0.00002 -0.00001 -0.00006 0.00006 -0.00001 0.00000 0.00000 -0.00002 0.00003 0.00004 0.00012 0.00006 -0.00002 0.00013 -0.00002 -0.00014 0.00032 0.00008 -0.00037 -0.00017 -0.00011 0.00017 0.00004 0.00009 0.00000 0.00013 -0.00003 -0.00004 -0.00013 0.00003 0.00003 -0.00007 -0.00022 0.00029 -0.00014 0.00021 -0.00003 -0.00003 0.00003 0.00000 0.00021 -0.00017 0.00000 -0.00014 0.00010 -0.00001 0.00013 -0.00031 0.00013 0.00014 -0.00010 0.00000 -0.00055 -0.00003 0.00020 0.00007 0.00021 0.00014 -0.00034 -0.00009 0.00035 -0.00014 0.00006 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0.00002 -0.00001 0.00008 -0.00020 0.00011 -0.00013 0.00010 0.00003 -0.00011 0.00002 -0.00016 0.00005 0.00007 0.00013 -0.00013 0.00011 -0.00014 -0.00023 0.00035 0.00008 -0.00007 0.00010 -0.00002 0.00005 0.00005 -0.00003 -0.00001 -0.00011 0.00006 0.00001 -0.00002 0.00004 -0.00007 0.00003 0.00001 -0.00022 0.00025 0.00017 -0.00008 -0.00027 0.00018 -0.00001 -0.00016 -0.00021 -0.00002 0.00019 0.00022 -0.00019 0.00019 0.00000 0.00016 -0.00004 -0.00012 -0.00031 -0.00088 0.00022 0.00001 0.00006 -0.00033 -0.00059 -0.00061 -0.00034 -0.00060 -0.00061 0.00027 -0.00005 0.00002 0.00028 -0.00004 0.00002 -0.00020 0.00045 -0.00021 0.00044 0.00005 0.00005 0.00013 0.00035 0.00036 0.00044 0.00033 0.00033 0.00041 0.00007 0.00003 -0.00005 0.00009 0.00004 -0.00004 -0.00015 -0.00019 -0.00027 0.00029 0.00022 0.00066 0.00044 0.00038 0.00082 0.00028 0.00021 0.00065 0.00024 0.00014 0.00017 -0.00032 -0.00042 -0.00040 0.00009 0.00016 0.00017 0.00017 0.00024 0.00025 0.00017 0.00024 0.00025 -0.00064 -0.00078 -0.00073 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0.00127 0.00241 0.00064 0.00055 0.00063 0.00117 0.00109 0.00116 0.00108 0.00100 0.00107 0.00047 0.00058 0.00060 0.00052 0.00062 0.00064 0.00030 0.00040 0.00043 0.00161 0.00122 0.00191 0.00223 0.00184 0.00253 0.00206 0.00167 0.00237 0.00030 0.00025 0.00018 -0.00069 -0.00073 -0.00080 -0.00048 -0.00021 -0.00022 -0.00057 -0.00029 -0.00031 -0.00060 -0.00033 -0.00034 -0.00131 -0.00191 -0.00150 -0.00105 -0.00165 -0.00124 -0.00139 -0.00198 -0.00158 0.00081 0.00112 0.00078 0.00144 0.00175 0.00141 0.00094 0.00125 0.00090 2.68976 2.79554 2.88944 2.89396 2.58387 2.91920 2.10255 2.09921 2.91685 2.09162 2.09498 2.92818 2.10213 2.09729 2.86588 2.91853 2.09085 2.09432 2.09665 2.09343 2.92748 2.09300 2.09000 2.90407 2.09703 2.09082 2.09453 2.08684 2.02888 1.99741 2.09199 2.19199 1.98805 1.90149 1.89986 1.91105 1.91639 1.84120 1.92187 1.91906 1.91421 1.93443 1.90350 1.86997 2.00977 1.94020 1.86129 1.92101 1.88952 1.83168 2.19001 1.91054 2.18263 1.91695 1.93762 1.90579 1.91820 1.91487 1.86979 1.95798 1.90411 1.88512 1.92694 1.93812 1.84772 1.98899 1.91117 1.88770 1.90200 1.90586 1.86404 1.95666 1.92712 1.90909 1.88191 1.91975 1.86709 1.96624 1.88659 1.83062 1.93358 1.94106 1.90174 -0.55013 2.59494 1.52437 -0.61798 -2.64501 2.99116 -1.15301 0.84645 -0.21116 1.92785 -2.35587 2.61614 -1.46736 0.51980 -0.46069 1.73900 -2.55702 3.04944 -0.09616 -0.16015 2.97744 0.79658 2.93300 -1.29822 -1.33718 0.79924 2.85121 2.93223 -1.21454 0.83743 -1.09040 3.06775 1.01008 3.06547 0.94043 -1.11725 1.01087 -1.11417 3.11134 1.33755 -2.81045 -0.78531 -0.87196 1.26322 -2.99482 -2.86488 -0.72970 1.29544 2.93499 -1.20739 0.79332 -0.20315 1.93767 -2.34482 0.78454 -1.34331 2.89594 2.92113 0.79329 -1.25066 -1.31042 2.84492 0.80098 -0.68782 1.41092 -2.82211 -2.82803 -0.72929 1.32086 1.42496 -2.75949 -0.70933 -0.82854 1.28726 -2.87809 -2.95337 -0.83757 1.28027 1.29967 -2.86771 -0.74988 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000016 0.005125 0.001318 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.063343e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 6 11 3 5 6 4 12 13 7 16 17 9 14 15 8 8 18 19 20 21 10 22 23 11 24 25 26 27 1.4234 1.4795 1.529 1.5313 1.3673 1.5448 1.1126 1.1109 1.5435 1.1068 1.1086 1.5495 1.1124 1.1099 1.5165 1.5445 1.1064 1.1083 1.1095 1.1078 1.5492 1.1076 1.106 1.5365 1.1097 1.1065 1.1084 1.1043 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 6 3 3 5 2 2 2 4 4 12 3 3 3 7 7 16 2 2 2 9 9 14 1 1 2 4 4 4 8 8 18 6 6 6 7 7 20 5 5 5 10 10 22 9 9 9 11 11 24 1 1 1 10 10 26 1 2 2 2 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 5 6 6 4 12 13 12 13 13 7 16 17 16 17 17 9 14 15 14 15 15 2 8 8 8 18 19 18 19 19 7 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 10 26 27 26 27 27 116.255 114.4276 119.8574 125.611 113.9115 108.9651 108.8378 109.5002 109.7901 105.4913 110.1139 109.954 109.6875 110.8393 109.057 107.132 115.1607 111.1721 106.6369 110.0879 108.2299 104.9445 125.4821 109.4603 125.057 109.8189 111.0243 109.1951 109.9135 109.7141 107.1281 112.1756 109.1168 108.0 110.4014 111.0499 105.8656 114.0031 109.49 108.1365 108.9782 109.2014 106.7835 112.1252 110.4305 109.3756 107.8353 109.9803 106.9535 112.6545 108.0797 104.8825 110.7888 111.2232 108.9706 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 11 11 6 6 6 5 5 5 6 6 6 3 3 3 6 6 6 3 3 5 5 2 2 2 12 12 12 13 13 13 3 3 3 16 16 16 17 17 17 2 2 2 14 14 14 15 15 15 1 1 1 2 2 2 4 4 4 18 18 18 19 19 19 5 5 5 22 22 22 23 23 23 9 9 9 24 24 24 25 25 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 6 6 11 11 11 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 2 8 10 26 27 4 12 13 4 12 13 9 14 15 9 14 15 1 8 1 8 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 10 22 23 10 22 23 10 22 23 7 20 21 7 20 21 6 20 21 6 20 21 6 20 21 11 24 25 11 24 25 11 24 25 1 26 27 1 26 27 1 26 -31.4585 148.7974 87.3127 -35.4275 -151.5693 171.5091 -65.9109 48.6491 -11.9933 110.5867 -134.8533 149.947 -83.9765 29.8751 -26.3165 99.7601 -146.3884 174.6741 -5.6206 -9.2489 170.4564 45.6043 168.0169 -74.4183 -76.6819 45.7308 163.2955 167.9425 -69.6449 47.9199 -62.5023 175.7362 57.8385 175.6088 53.8473 -64.0504 57.901 -63.8605 178.2418 76.5437 -161.0968 -45.1045 -50.0875 72.2721 -171.7357 -164.2639 -41.9044 74.0879 168.1452 -69.1925 45.4433 -11.6002 111.0621 -134.3021 44.9784 -76.9538 165.9378 167.4011 45.4688 -71.6395 -75.0471 163.0206 45.9123 -39.3342 80.9487 -161.6092 -161.974 -41.6911 75.7509 81.7235 -157.9936 -40.5516 -47.5183 73.6905 -164.947 -169.2979 -48.0892 73.2733 74.4121 -164.3791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:4,7,9,10,3,5,8,11,2,6,1/CRV:9.3,10.3/rA:27OC3CCCC3CCCCCHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s1s2;s4;s6s7;s5;s9;s1s10;s3;s3;s5;s5;s4;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.455971 0.000000 3.807302 1.507990 0.000000 4.187677 2.545088 1.536430 0.000000 3.056333 1.503312 2.541448 3.896578 0.000000 1.389345 1.345996 2.474353 2.824946 2.525267 0.000000 3.674349 2.897423 2.529077 1.533572 4.383776 2.510954 0.000000 2.313032 2.543355 2.992753 2.517842 3.943553 1.504816 1.532969 0.000000 2.956406 2.523938 3.759062 5.015920 1.535632 3.002873 5.116437 4.441122 0.000000 2.475328 3.262436 4.725107 5.740922 2.568013 3.192742 5.631141 4.572910 1.534069 0.000000 1.448245 2.959005 4.445191 5.127226 2.862751 2.440403 4.925685 3.647422 2.559480 1.527132 0.000000 4.364766 2.136912 1.110387 2.176740 2.874078 3.099380 2.906328 3.580466 3.841018 5.037425 5.034787 0.000000 4.524423 2.152118 1.108435 2.170426 2.697059 3.282680 3.475967 3.912502 4.138846 5.135578 4.898333 1.773707 0.000000 3.350060 2.150624 3.129068 4.358439 1.108541 3.003273 4.980574 4.412188 2.188601 2.715754 2.793089 3.698312 2.990577 0.000000 4.102524 2.151436 2.562558 4.082198 1.109635 3.394783 4.797074 4.676524 2.162804 3.477038 3.961000 2.599397 2.467086 1.760963 0.000000 5.254608 3.480948 2.176874 1.105110 4.709774 3.883144 2.178687 3.481242 5.853646 6.718492 6.199317 2.428579 2.569388 5.210716 4.680063 0.000000 4.342358 2.931087 2.175700 1.107174 4.213423 3.096504 2.173215 2.763770 5.448226 5.984266 5.161041 3.077808 2.422097 4.403942 4.503940 1.769187 0.000000 4.480373 3.953606 3.492456 2.181778 5.451953 3.453082 1.105167 2.174817 6.193954 6.614522 5.780991 3.869993 4.323565 5.978257 5.866742 2.496021 2.526596 0.000000 4.000724 3.169560 2.776330 2.174645 4.527285 2.907740 1.107592 2.174087 5.056278 5.728609 5.274711 2.718118 3.823688 5.318397 4.819417 2.526517 3.090576 1.770648 0.000000 2.663839 3.171265 3.602381 2.921183 4.509002 2.137516 2.186685 1.109756 5.115399 5.029778 3.835909 4.385862 4.330212 4.734574 5.308950 3.882794 2.734528 2.434905 3.082955 0.000000 2.429499 3.325424 3.904153 3.477674 4.592209 2.146598 2.188423 1.109992 4.754267 4.734197 3.874964 4.296233 4.899165 5.146090 5.364840 4.331772 3.826000 2.606649 2.434383 1.767617 0.000000 4.038954 3.440317 4.485048 5.868008 2.174992 4.084334 6.090719 5.519054 1.106100 2.167972 3.463089 4.423678 4.700188 2.658610 2.351011 6.615641 6.322860 7.184925 5.959068 6.202605 5.832745 0.000000 2.981181 2.631035 3.723297 4.868677 2.165402 2.937898 4.737665 4.174195 1.109840 2.168625 3.053032 3.576220 4.337791 3.082889 2.624549 5.639379 5.485554 5.806121 4.464725 5.024979 4.310889 1.768856 0.000000 3.410217 4.045420 5.458596 6.553093 3.075000 4.122176 6.591939 5.534751 2.178781 1.107585 2.154669 5.811607 5.686811 2.890390 3.862217 7.523740 6.698176 7.573910 6.749238 5.882142 5.763690 2.355861 3.038321 0.000000 2.811602 3.998798 5.439096 6.374149 3.466706 3.722238 6.034844 4.931462 2.162851 1.108573 2.166309 5.622339 5.986173 3.783077 4.300049 7.334683 6.714277 6.982802 5.995625 5.464296 4.843497 2.648145 2.331175 1.770177 0.000000 2.087089 2.881726 4.244724 4.927500 2.726587 2.626311 5.009004 3.838668 2.938358 2.198731 1.102885 5.001340 4.477373 2.271836 3.786896 5.994428 4.768287 5.837691 5.525694 3.833491 4.328506 3.755756 3.649243 2.474079 3.095884 0.000000 1.978163 3.990182 5.452983 5.976542 3.966421 3.247180 5.602512 4.179193 3.510835 2.193357 1.107073 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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|26 H 1S|2S|27 H 1S|2S 1.13228 0.85939 0.94059 0.89895 1.01227 1.18866 1.25367 0.17148 0.37633 0.42789 1.17427 0.81407 0.73804 0.35342 0.88567 0.89908 0.83643 -0.08183 -0.10113 0.24291 1.17427 0.81416 0.72403 0.64536 0.86684 0.89393 0.91408 0.09009 0.19463 0.22145 1.17428 0.81426 0.72312 0.62199 0.88632 0.87471 0.90213 0.15769 0.08391 0.17654 1.17423 0.81415 0.72161 0.66335 0.88084 0.90369 0.90136 0.08409 0.21308 0.16355 1.17441 0.81387 0.76199 0.35416 0.79676 0.90948 0.83748 -0.05928 0.04613 0.20144 1.17428 0.81428 0.72296 0.62001 0.89034 0.87485 0.89962 0.15210 0.08417 0.17151 1.17424 0.81417 0.72459 0.63098 0.86950 0.89673 0.91984 0.07371 0.16932 0.22506 1.17429 0.81424 0.72522 0.61542 0.88630 0.88332 0.89262 0.12820 0.13480 0.17107 1.17428 0.81424 0.72879 0.58998 0.89026 0.87963 0.90007 0.15443 0.09559 0.15541 1.17440 0.81413 0.74940 0.60328 0.76526 0.94439 0.88389 0.07187 0.18508 0.14486 0.51284 0.27590 0.51488 0.26811 0.51336 0.28119 0.51442 0.26610 0.51620 0.28089 0.51404 0.28403 0.51630 0.27698 0.51402 0.28334 0.51181 0.26800 0.50933 0.26037 0.51663 0.27876 0.51214 0.26453 0.51294 0.28562 0.51339 0.27140 0.51850 0.28040 0.51577 0.26820 -0.5871 1.0753 0.5062 1.3256 -62.8380 -68.8367 -67.0253 -0.7164 -1.3939 -0.6367 3.3953 -2.6034 -0.7919 -0.7164 -1.3939 -0.6367 -12.4963 -2.5347 -9.4593 -0.3426 -6.5559 -0.8360 -2.4938 -3.6635 -2.8642 0.7887 -1644.3831 -654.1786 -189.7010 4.3860 10.0371 -2.8447 6.1370 13.6431 8.9519 -374.6088 -307.5107 -138.6950 -2.1960 3.1596 1.4383 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:4,7,9,10,3,5,8,11,2,6,1/CRV:9.3,10.3/rA:27OC3CCCC3CCCCCHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s1s2;s4;s6s7;s5;s9;s1s10;s3;s3;s5;s5;s4;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.480896 0.000000 3.859146 1.529041 0.000000 4.252449 2.576620 1.544751 0.000000 3.092434 1.531331 2.572846 3.950726 0.000000 1.423366 1.367314 2.507822 2.857713 2.579319 0.000000 3.771941 2.912828 2.531543 1.543544 4.410270 2.540358 0.000000 2.400868 2.559602 3.003457 2.526746 3.992062 1.516544 1.544465 0.000000 2.917595 2.600651 3.905250 5.150819 1.549462 3.053761 5.230888 4.510487 0.000000 2.510178 3.320215 4.806718 5.824446 2.598772 3.281104 5.778842 4.699352 1.549165 0.000000 1.479484 2.953868 4.428369 5.103882 2.918970 2.465352 4.976071 3.704474 2.560048 1.536527 0.000000 4.465951 2.163711 1.112613 2.184402 2.867684 3.162690 2.913418 3.612141 4.051918 5.216643 5.097578 0.000000 4.531470 2.160768 1.110876 2.186849 2.732740 3.296528 3.488156 3.918538 4.249754 5.121070 4.799876 1.769799 0.000000 3.576387 2.193816 3.048344 4.368343 1.112383 3.186128 5.052067 4.589288 2.195952 2.785550 3.012347 3.545971 2.826623 0.000000 4.067755 2.133072 2.580501 4.105505 1.109874 3.366425 4.706881 4.617445 2.169933 3.517226 4.012511 2.481384 2.627498 1.762380 0.000000 5.331764 3.513456 2.185938 1.106835 4.752842 3.923828 2.196171 3.497807 6.014710 6.821204 6.183271 2.433298 2.588818 5.161569 4.692411 0.000000 4.341297 2.949746 2.183848 1.108625 4.287011 3.086338 2.174633 2.737142 5.528317 5.965981 5.042477 3.086920 2.446178 4.460505 4.615547 1.782430 0.000000 4.578252 3.978527 3.502545 2.198199 5.492977 3.482029 1.106417 2.184853 6.303093 6.756154 5.828710 3.873134 4.350629 6.079432 5.796842 2.514921 2.551943 0.000000 4.098836 3.137099 2.744578 2.176172 4.474661 2.916917 1.108286 2.183685 5.156930 5.910539 5.352448 2.692574 3.803961 5.294534 4.590500 2.552603 3.088452 1.781776 0.000000 2.728048 3.209145 3.617603 2.921150 4.605277 2.152418 2.193392 1.109475 5.172326 5.100736 3.848648 4.414579 4.341898 4.988685 5.340799 3.881613 2.698765 2.444059 3.091691 0.000000 2.523942 3.316945 3.906355 3.488545 4.599016 2.136699 2.200392 1.107813 4.792739 4.900219 3.986222 4.323404 4.896896 5.313303 5.222110 4.356600 3.803412 2.617685 2.453844 1.769240 0.000000 4.005318 3.514931 4.636162 6.008308 2.184660 4.134541 6.195197 5.582204 1.107584 2.177764 3.485509 4.628864 4.835434 2.610017 2.387204 6.783983 6.423025 7.286330 6.037090 6.264795 5.856075 0.000000 2.836491 2.728622 3.967596 5.080502 2.165878 2.942048 4.886929 4.208296 1.106022 2.179505 2.982812 3.936145 4.558632 3.090115 2.574942 5.910262 5.617857 5.937610 4.628141 5.026363 4.282445 1.776931 0.000000 3.434920 3.998578 5.394712 6.489766 3.034866 4.140593 6.632734 5.588444 2.198072 1.109699 2.153327 5.852712 5.499808 2.830699 3.885777 7.465747 6.524934 7.611184 6.833716 5.880968 5.892629 2.413851 3.078590 0.000000 2.890492 4.144937 5.647337 6.595821 3.518791 3.895887 6.335964 5.174247 2.182079 1.106452 2.178758 5.959623 6.079576 3.848561 4.333857 7.595403 6.803342 7.275886 6.366399 5.614933 5.143050 2.613518 2.392091 1.780934 0.000000 2.105969 2.763067 4.062900 4.735148 2.757922 2.562310 4.908600 3.790121 2.935137 2.190490 1.108354 4.884281 4.216441 2.506000 3.853462 5.791987 4.500278 5.744278 5.436490 3.777530 4.345323 3.797637 3.575380 2.424710 3.091465 0.000000 2.060977 3.996075 5.439141 5.957439 4.015897 3.300007 5.698486 4.285598 3.510207 2.192923 1.104312 6.145811 5.815315 4.030386 5.106858 7.057653 5.794591 6.436714 6.132973 4.236477 4.413265 4.342064 3.859136 2.594342 2.435558 1.801037 0.000000 2.0705146 0.8114332 0.6402152 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= 141 141 141 141 141 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 24150 LenC2= 4701 LenP2D= 16546. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.47D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 141 141 141 141 141 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -464.978170642770 -465.046913972448 -0.068743329678 -465.216537223146 -0.169623250698 -465.213589795228 0.002947427918 -465.227467409434 -0.013877614207 -465.227754565425 -0.000287155990 -465.227777102875 -0.000022537450 -465.227778782493 -0.000001679618 -465.227967164549 -0.000188382056 -465.227967795168 -0.000000630619 -465.227967798812 -0.000000003645 -465.227967813137 -0.000000014325 -465.227967814169 -0.000000001031 -465.227967814450 -0.000000000281 -465.227967814459 -0.000000000010 -465.227967814466 -0.000000000007 -465.227967814 16 4.631741736901e+02 -2.390130228100e+03 8.079061263856e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 939524096 MDV= 887896516 LenX= 887896516 LenY= 887875911 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.30970938e-01 4.23060945e-01 1.99150320e-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 27 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004334779 -0.009920809 -0.005244925 0.005096454 0.010432801 0.004282747 0.007099290 0.002958767 0.001153270 0.006050279 0.003405314 0.001236834 -0.007414668 0.008460065 0.000643494 0.012436727 -0.016050488 -0.005254059 0.006081051 -0.003561952 -0.002944919 0.008544665 -0.001227605 -0.001375114 -0.002532063 0.006156262 -0.008357402 -0.011975491 -0.005057121 -0.001340276 -0.009995469 -0.009849809 0.001673992 0.000611163 0.002121280 -0.000614710 -0.000682680 0.001277603 0.000042662 -0.002864377 0.002647156 0.000475959 0.002569914 -0.002203939 -0.000181636 0.001252243 0.001188062 -0.000605958 -0.001083025 -0.001364642 0.000901571 0.001253852 -0.000615762 0.000155676 -0.000815007 0.001276143 -0.000307046 0.000187925 0.000206158 0.000037061 -0.001493394 0.002299193 0.001236216 -0.001754263 0.000181794 -0.000039669 0.000804253 0.001470565 0.002484526 -0.000128138 -0.000406958 0.002426754 0.000325780 -0.000846076 0.001689325 -0.000884645 0.001435353 0.003122587 -0.006355595 0.005588649 0.004703040 0.016050488 0.004684518 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -465.234722345379 -465.234742107344 -0.000019761965 -465.234741358527 0.000000748817 -465.234742333624 -0.000000975097 -465.234742343936 -0.000000010311 -465.234742350601 -0.000000006666 -465.234742350935 -0.000000000334 -465.234742350958 -0.000000000023 -465.234742350962 -0.000000000003 -465.234742351 9 4.627420793157e+02 -2.375636768468e+03 8.009397014803e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 939524096 MDV= 887896516 LenX= 887896516 LenY= 887875911 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= 10153 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 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 -18.763216 -9.937107 -9.933587 -9.892210 -9.891250 -9.889089 -9.888147 -9.886606 -9.886503 -9.885565 -9.885119 -0.935619 -0.746787 -0.721291 -0.680002 -0.660149 -0.615120 -0.587849 -0.549645 -0.514009 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2.372085 1.503954 2.233877 1.830077 1.863743 2.391630 1.780616 2.231447 2.948997 2.777331 2.904014 3.040220 2.831733 3.051935 3.011884 3.113683 2.933814 3.075768 2.799808 2.746242 2.614496 2.668729 2.712205 2.628955 2.683265 2.782731 2.733025 2.689482 2.771669 2.638686 3.162808 2.713568 2.773827 2.769174 2.861742 3.001151 5.302215 57.412182 57.412778 57.412604 57.401216 57.410046 57.393622 57.378781 57.387014 57.376598 57.392292 105.841330 4.627420793157D+02 PT900.200S Sat Mar 3 05:09:59 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O C C C C C C C C C C H H H H H H H H H H H H H H H H -0.261514 0.239071 -0.538844 -0.414939 -0.519948 0.163573 -0.404121 -0.498137 -0.425472 -0.382691 -0.336560 0.211256 0.217004 0.205451 0.219485 0.202909 0.201932 0.206711 0.202642 0.220192 0.230305 0.204614 0.223327 0.201435 0.215204 0.201091 0.216023 0.00000 -9.88909 -9.88815 -9.88661 -9.88650 -9.88557 -9.88512 -0.93562 -0.74679 -0.72129 -0.68000 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22.65808 22.67047 22.69001 22.69434 22.76575 41.58797 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 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 -18.76322 -9.93711 -9.93359 -9.89221 -9.89125 -9.88909 -9.88815 -9.88661 -9.88650 -9.88557 -9.88512 -0.93562 -0.74679 -0.72129 -0.68000 -0.66015 -0.61512 -0.58785 -0.54964 -0.51401 -0.50738 -0.45563 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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|26 H 1S|2S|27 H 1S|2S 1.13235 0.85936 0.94229 0.91683 1.00973 1.19061 1.22288 0.20605 0.38851 0.41460 1.17434 0.81408 0.73766 0.39423 0.87212 0.88881 0.82389 -0.07640 -0.09242 0.24861 1.17429 0.81418 0.72300 0.65522 0.86032 0.88970 0.91272 0.08036 0.18689 0.22044 1.17430 0.81426 0.72281 0.62850 0.88433 0.87455 0.89615 0.15942 0.09299 0.16514 1.17428 0.81417 0.72164 0.66323 0.86995 0.89355 0.90305 0.07675 0.19550 0.17846 1.17449 0.81389 0.76055 0.39597 0.78382 0.89463 0.82852 -0.04938 0.04560 0.21053 1.17430 0.81428 0.72310 0.62685 0.88441 0.87404 0.89691 0.14983 0.09039 0.16164 1.17426 0.81418 0.72464 0.63856 0.85959 0.89557 0.92272 0.07143 0.16611 0.22898 1.17430 0.81426 0.72380 0.62686 0.87747 0.88345 0.89251 0.11496 0.12888 0.17275 1.17431 0.81425 0.72867 0.59776 0.88455 0.87753 0.89727 0.15216 0.10826 0.15384 1.17445 0.81414 0.74829 0.61444 0.78886 0.93488 0.85124 0.07409 0.17372 0.13734 0.51205 0.27997 0.51314 0.27262 0.51150 0.28378 0.51362 0.27610 0.51506 0.28247 0.51332 0.28658 0.51529 0.27811 0.51340 0.28533 0.51147 0.26940 0.50964 0.26020 0.51518 0.28626 0.51269 0.26334 0.51190 0.29153 0.51432 0.27001 0.51531 0.28099 0.51655 0.27090 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O C C C C C C C C C C H H H H H H H H H H H H H H H H -0.283207 0.215066 -0.517116 -0.412448 -0.490579 0.141381 -0.395738 -0.496036 -0.409244 -0.388583 -0.311469 0.207975 0.214236 0.204728 0.210278 0.202473 0.200097 0.206599 0.201266 0.219135 0.230160 0.198560 0.223978 0.196570 0.215662 0.203701 0.212556 0.00000 -1.37796850e-01 4.69061066e-01 2.78693521e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3502 1.1922 0.7084 1.4303 -62.4027 -68.9213 -67.1415 -0.9660 -1.7880 -1.0633 3.7525 -2.7662 -0.9863 -0.9660 -1.7880 -1.0633 -11.1830 -0.4876 -5.6262 0.7622 -6.0217 0.6942 -2.5302 -2.9675 -1.0536 1.4928 -1694.0932 -655.0041 -197.5924 8.6773 1.8591 -2.0757 -1.4334 5.4963 5.2691 -381.4353 -317.7611 -136.7530 -4.1740 -1.4300 1.2733 0 -465.2347424 2.648E-9 3.506E-5 2.7898827,-2.0565822,-0.7333005,-0.7182082,-1.3293634,-0.7905395 C01 [X(C10H16O1)] -0.1377968 0.4690611 0.2786935 @ -0.000068339 -0.000015017 -0.000004682 0.000071945 -0.000021299 -0.000042391 -0.000004143 0.000016478 0.000047411 0.000044685 0.000004358 0.000012560 -0.000060619 0.000045885 0.000071520 -0.000028760 0.000023752 -0.000041376 -0.000015771 0.000010635 -0.000019818 0.000039895 -0.000000862 0.000003504 0.000001276 0.000003743 -0.000100030 -0.000105846 -0.000003860 -0.000047666 0.000170758 -0.000033254 0.000008915 -0.000022541 -0.000010237 -0.000014386 -0.000005328 0.000015132 -0.000014709 -0.000033275 -0.000031115 0.000008359 0.000005294 -0.000015083 0.000033387 -0.000009904 0.000013539 -0.000012587 -0.000016996 0.000007573 -0.000009057 0.000000297 0.000006001 0.000005590 -0.000005324 0.000016983 0.000007156 0.000004200 0.000002670 0.000010931 0.000011454 0.000017663 0.000003845 -0.000014389 -0.000024825 0.000023421 -0.000011176 -0.000028954 0.000026077 0.000030648 0.000004013 0.000024265 0.000019160 0.000004415 -0.000001797 -0.000005352 -0.000004384 0.000022170 0.000008152 -0.000003948 -0.000000612 136.1064 AuxInfo=1/0/N:4,7,9,10,3,5,8,11,2,6,1/CRV:9.3,10.3/rA:27OC3CCCC3CCCCCHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s1s2;s4;s6s7;s5;s9;s1s10;s3;s3;s5;s5;s4;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000266996 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H16O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1064 0 1 AuxInfo=1/0/N:4,7,9,10,3,5,8,11,2,6,1/CRV:9.3,10.3/rA:27OC3CCCC3CCCCCHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s1s2;s4;s6s7;s5;s9;s1s10;s3;s3;s5;s5;s4;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28167.inp" -scrdir="/scratch/" chk=000266996-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 000266996 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 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000224 0.000043 0.011634 0.002692 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.187319e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 646.7202464574 142 328 142 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 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:4,7,9,10,3,5,8,11,2,6,1/CRV:9.3,10.3/rA:27OC3CCCC3CCCCCHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s1s2;s4;s6s7;s5;s9;s1s10;s3;s3;s5;s5;s4;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.480896 0.000000 3.859146 1.529041 0.000000 4.252448 2.576619 1.544751 0.000000 3.092435 1.531331 2.572846 3.950726 0.000000 1.423366 1.367315 2.507822 2.857712 2.579319 0.000000 3.771941 2.912828 2.531543 1.543543 4.410270 2.540358 0.000000 2.400868 2.559602 3.003457 2.526746 3.992062 1.516544 1.544464 0.000000 2.917595 2.600651 3.905250 5.150819 1.549462 3.053761 5.230888 4.510487 0.000000 2.510178 3.320215 4.806719 5.824446 2.598773 3.281105 5.778843 4.699352 1.549165 0.000000 1.479484 2.953868 4.428370 5.103882 2.918971 2.465352 4.976071 3.704474 2.560048 1.536527 0.000000 4.465951 2.163712 1.112613 2.184402 2.867684 3.162690 2.913418 3.612141 4.051918 5.216644 5.097579 0.000000 4.531470 2.160768 1.110875 2.186849 2.732740 3.296528 3.488156 3.918539 4.249755 5.121071 4.799877 1.769798 0.000000 3.576386 2.193815 3.048344 4.368342 1.112384 3.186128 5.052067 4.589288 2.195953 2.785550 3.012347 3.545971 2.826623 0.000000 4.067754 2.133071 2.580501 4.105505 1.109873 3.366425 4.706880 4.617445 2.169933 3.517226 4.012512 2.481384 2.627498 1.762381 0.000000 5.331764 3.513456 2.185938 1.106835 4.752842 3.923828 2.196171 3.497807 6.014710 6.821204 6.183272 2.433297 2.588817 5.161569 4.692411 0.000000 4.341297 2.949746 2.183847 1.108625 4.287011 3.086338 2.174633 2.737142 5.528317 5.965982 5.042477 3.086919 2.446178 4.460505 4.615547 1.782430 0.000000 4.578253 3.978527 3.502545 2.198199 5.492978 3.482029 1.106417 2.184853 6.303093 6.756155 5.828710 3.873134 4.350629 6.079432 5.796842 2.514922 2.551943 0.000000 4.098836 3.137100 2.744579 2.176172 4.474661 2.916917 1.108287 2.183685 5.156930 5.910540 5.352449 2.692575 3.803961 5.294534 4.590500 2.552603 3.088452 1.781776 0.000000 2.728048 3.209145 3.617603 2.921149 4.605277 2.152417 2.193392 1.109475 5.172325 5.100735 3.848648 4.414579 4.341898 4.988685 5.340799 3.881613 2.698765 2.444059 3.091691 0.000000 2.523942 3.316945 3.906355 3.488544 4.599016 2.136699 2.200392 1.107813 4.792739 4.900219 3.986222 4.323404 4.896896 5.313303 5.222110 4.356600 3.803412 2.617686 2.453844 1.769240 0.000000 4.005318 3.514931 4.636162 6.008308 2.184660 4.134541 6.195197 5.582204 1.107584 2.177765 3.485509 4.628865 4.835434 2.610018 2.387204 6.783984 6.423025 7.286330 6.037090 6.264795 5.856075 0.000000 2.836491 2.728622 3.967596 5.080502 2.165878 2.942049 4.886929 4.208296 1.106022 2.179505 2.982812 3.936146 4.558632 3.090115 2.574942 5.910262 5.617857 5.937610 4.628141 5.026363 4.282445 1.776931 0.000000 3.434920 3.998578 5.394713 6.489766 3.034867 4.140593 6.632734 5.588445 2.198073 1.109698 2.153327 5.852712 5.499808 2.830699 3.885778 7.465747 6.524935 7.611184 6.833716 5.880968 5.892628 2.413851 3.078591 0.000000 2.890491 4.144937 5.647337 6.595820 3.518791 3.895887 6.335963 5.174246 2.182079 1.106452 2.178757 5.959623 6.079575 3.848561 4.333857 7.595403 6.803342 7.275886 6.366399 5.614932 5.143049 2.613518 2.392090 1.780934 0.000000 2.105968 2.763067 4.062900 4.735148 2.757923 2.562310 4.908600 3.790122 2.935137 2.190489 1.108354 4.884281 4.216442 2.506000 3.853462 5.791987 4.500279 5.744278 5.436490 3.777530 4.345323 3.797637 3.575380 2.424710 3.091464 0.000000 2.060977 3.996075 5.439141 5.957439 4.015897 3.300006 5.698485 4.285599 3.510207 2.192923 1.104311 6.145811 5.815315 4.030386 5.106858 7.057653 5.794591 6.436714 6.132973 4.236477 4.413265 4.342064 3.859135 2.594342 2.435557 1.801037 0.000000 C10H16O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:4,7,9,10,3,5,8,11,2,6,1/CRV:9.3,10.3/rA:27OC3CCCC3CCCCCHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s1s2;s4;s6s7;s5;s9;s1s10;s3;s3;s5;s5;s4;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0705146 0.8114332 0.6402152 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 24150 LenC2= 4701 LenP2D= 16546. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.47D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 141 141 141 141 141 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -464.998596371148 -465.065416673333 -0.066820302185 -465.223317713979 -0.157901040645 -465.220365891550 0.002951822429 -465.234081573626 -0.013715682076 -465.234414027955 -0.000332454328 -465.234441401826 -0.000027373871 -465.234443117239 -0.000001715413 -465.234730126275 -0.000287009035 -465.234730754942 -0.000000628667 -465.234730753359 0.000000001583 -465.234730770137 -0.000000016777 -465.234730771483 -0.000000001346 -465.234730771861 -0.000000000378 -465.234730771871 -0.000000000010 -465.234730771902 -0.000000000031 -465.234730772 16 4.627421327166e+02 -2.375636803121e+03 8.009396931752e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089853. IVT= 81040 IEndB= 81040 NGot= 939524096 MDV= 887896276 LenX= 887896276 LenY= 887875671 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53016704. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 5.00D-15 1.19D-09 XBig12= 1.65D+02 9.09D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.00D-15 1.19D-09 XBig12= 6.71D+01 2.90D+00. 81 vectors produced by pass 2 Test12= 5.00D-15 1.19D-09 XBig12= 1.34D-01 3.36D-02. 81 vectors produced by pass 3 Test12= 5.00D-15 1.19D-09 XBig12= 2.01D-05 3.36D-04. 37 vectors produced by pass 4 Test12= 5.00D-15 1.19D-09 XBig12= 1.05D-09 2.82D-06. 3 vectors produced by pass 5 Test12= 5.00D-15 1.19D-09 XBig12= 3.98D-14 1.46D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 364 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 122.619 1.374 111.084 -1.487 1.016 81.873 168.672 5.262 209.308 -3.771 7.724 140.812 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1069.200S Sat Mar 3 05:14:36 2018 -18.76322 -9.93711 -9.93359 -9.89221 -9.89124 -9.88909 -9.88815 -9.88661 -9.88650 -9.88557 -9.88512 -0.93562 -0.74679 -0.72129 -0.68000 -0.66015 -0.61512 -0.58785 -0.54965 -0.51401 -0.50737 -0.45563 -0.42894 -0.41734 -0.40883 -0.38293 -0.37464 -0.36890 -0.36126 -0.35175 -0.34266 -0.33004 -0.32338 -0.30629 -0.29142 -0.28155 -0.27623 -0.27200 -0.26194 -0.25987 -0.23564 -0.16408 0.01073 0.06110 0.09557 0.09817 0.10625 0.11365 0.12011 0.12530 0.13681 0.14427 0.14994 0.15303 0.15759 0.16261 0.16563 0.16862 0.19114 0.19435 0.20239 0.20292 0.21102 0.21451 0.22011 0.22706 0.24519 0.24908 0.25875 0.26984 0.28104 0.28884 0.29852 0.30897 0.31938 0.32570 0.33829 0.34109 0.34620 0.35568 0.36469 0.39325 0.40025 0.40740 0.41554 0.42348 0.44837 0.45655 0.45892 0.48838 0.49859 0.51932 0.52329 0.52805 0.55901 0.57577 0.59102 0.60892 0.64230 0.68562 0.73770 0.80919 0.86995 0.87816 0.89592 0.90359 0.91714 0.95175 0.96189 0.98417 0.99411 1.01028 1.03767 1.06320 1.08575 1.10744 1.11868 1.12589 1.13820 1.14611 1.16500 1.16691 1.18634 1.25421 1.25968 1.29064 1.36117 1.42651 1.43546 1.52775 1.81986 22.40549 22.50475 22.57326 22.60035 22.62008 22.65808 22.67047 22.69001 22.69434 22.76575 41.58797 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O C C C C C C C C C C H H H H H H H H H H H H H H H H -0.283229 0.215005 -0.517053 -0.412526 -0.490478 0.141374 -0.395721 -0.496032 -0.409252 -0.388638 -0.311339 0.207967 0.214227 0.204691 0.210271 0.202481 0.200118 0.206602 0.201272 0.219137 0.230161 0.198557 0.223969 0.196574 0.215667 0.203652 0.212543 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C C C C C C C -0.283229 0.215005 -0.094859 -0.009927 -0.075516 0.141374 0.012154 -0.046733 0.013274 0.023602 0.104856 0.00000 -1.38139715e-01 4.64946298e-01 2.85367609e-01 1.22618973e+02 1.37397885e+00 1.11084359e+02 -1.48725059e+00 1.01629021e+00 8.18727611e+01 -18.6725 -4.2210 -0.0005 0.0002 0.0003 15.7364 69.9254 123.8661 142.2618 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 69.6713 123.8035 142.2109 217.8439 259.0916 275.7190 301.7890 337.9050 351.1482 388.2084 439.0229 483.7639 535.3325 582.5657 617.3663 641.9052 774.4177 807.0189 821.3953 833.9723 868.0957 887.0188 912.3511 943.9373 969.9197 982.3875 1010.2041 1068.5471 1083.3935 1088.4506 1092.9423 1111.1940 1133.4014 1143.0985 1166.0158 1178.7670 1181.3050 1229.0248 1237.6477 1246.7674 1260.6692 1268.4562 1324.1477 1331.0161 1335.3432 1340.2537 1345.7536 1353.7709 1358.8040 1373.3958 1453.4408 1455.2153 1456.9852 1460.0176 1467.0579 1471.3051 1471.9827 1473.1922 1688.6684 2929.7962 2936.3860 2965.9980 2968.2602 2970.6220 2976.8190 2980.0958 2985.0481 2985.9625 2998.4189 3020.3065 3031.7534 3037.6671 3047.9525 3053.8821 3067.9482 2.8941 2.3988 2.2597 1.9355 2.6859 2.7013 1.7230 4.2405 2.2878 3.6359 3.3874 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