Gaussian 09 GINC-KIMIK2151 CBGUSER 000110685 EM64L-G09RevD.01 9-Aug-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 136.1064 0 1 AuxInfo=1/0/N:10,11,5,6,8,7,9,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,7.3/rA:29OCCCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;s2;s2s3;s2;s2;s1s3;s4;s8;s9;s9;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s1;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11546.inp" -scrdir="/scratch/" chk=000110685.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000110685 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 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 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 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 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 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 R29 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 7 23 3 4 5 6 4 7 12 8 13 14 15 16 17 18 19 20 21 9 22 10 11 24 25 26 27 28 29 1.4292 0.9725 1.5006 1.4904 1.4917 1.4922 1.491 1.4854 1.0841 1.4754 1.0858 1.0953 1.0963 1.0954 1.0954 1.0955 1.0959 1.0953 1.0916 1.3468 1.0891 1.5035 1.5024 1.0948 1.095 1.095 1.0949 1.095 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 3 3 4 4 5 2 2 4 4 7 2 2 3 3 8 2 2 2 14 14 15 2 2 2 17 17 18 1 1 1 3 3 20 4 4 9 8 8 10 9 9 9 24 24 25 9 9 9 27 27 28 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 23 5 6 5 6 6 7 12 7 12 12 8 13 8 13 13 14 15 16 15 16 16 17 18 19 18 19 19 3 20 21 20 21 21 9 22 22 10 11 11 24 25 26 25 26 26 27 28 29 28 29 29 106.9742 118.8944 117.2796 116.8505 120.4254 113.5514 120.5826 119.0485 118.3238 118.6509 111.5962 119.7287 118.4353 117.7289 117.2927 113.3945 113.4633 110.314 110.7243 106.1093 108.4618 107.4992 110.6595 113.1333 110.3216 107.8697 107.7973 106.8396 110.0844 107.9255 106.9626 109.4734 114.7025 107.4486 127.7158 115.0364 117.2434 121.1598 123.7929 115.0473 110.2304 110.2503 112.3639 108.5358 107.655 107.6776 110.1779 110.1329 112.9028 108.4505 107.5354 107.4921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 23 5 5 6 6 5 5 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 7 7 12 12 2 2 2 4 4 4 12 12 12 2 2 3 3 13 13 4 4 22 22 8 8 8 11 11 11 8 8 8 10 10 10 1 1 1 2 2 2 2 2 2 2 2 2 2 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 3 3 3 3 4 4 4 4 4 4 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 7 7 7 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 3 20 21 7 12 7 12 8 13 8 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 8 13 8 13 1 20 21 1 20 21 1 20 21 9 22 9 22 9 22 10 11 10 11 24 25 26 24 25 26 27 28 29 27 28 29 -177.4643 -58.0355 57.3147 1.0582 145.8733 -141.8915 2.9237 -143.6252 2.3908 1.1299 147.1459 53.2884 172.1845 -68.9418 -15.3314 103.5647 -137.5616 -162.4556 -43.5595 75.3141 -148.0455 -26.867 92.7467 -78.7454 42.4331 162.0468 67.0852 -171.7363 -52.1225 138.9795 -1.9157 -1.459 -142.3542 -130.2228 111.2954 -9.5507 -60.4688 -178.9507 60.2033 82.5811 -35.9008 -156.7469 86.6072 -94.1868 156.6308 -24.1632 -61.0115 118.1945 -179.996 0.0095 0.8132 -179.1813 120.143 -120.0502 0.0676 -59.8621 59.9448 -179.9374 120.3072 -120.0991 0.0606 -59.6876 59.9061 -179.9342 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 174 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 29 29 29 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= 5253 NPrTT= 25936 LenC2= 5029 LenP2D= 17364. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.58D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00127 0.00244 0.00543 0.00760 0.00806 0.01045 0.01340 0.01809 0.02109 0.02175 0.02423 0.02947 0.03071 0.03330 0.04331 0.05694 0.05700 0.05708 0.05931 0.05957 0.06316 0.06894 0.07061 0.07230 0.07381 0.09412 0.10222 0.11146 0.12161 0.13607 0.15061 0.15678 0.15909 0.15975 0.15991 0.15998 0.16013 0.16024 0.16041 0.16061 0.16085 0.16135 0.16205 0.16233 0.16622 0.17302 0.18733 0.22619 0.23113 0.24369 0.25028 0.27240 0.28607 0.30538 0.32154 0.32635 0.33270 0.33463 0.34104 0.34140 0.34165 0.34189 0.34203 0.34222 0.34227 0.34246 0.34260 0.34264 0.34302 0.34404 0.34566 0.34699 0.34835 0.35359 0.35487 0.36255 0.38766 0.42300 0.52915 0.57120 RFO step: Lambda=-3.83341965D-08. 1 2 0.00130143 0.00000099 0.00000079 0.00000020 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 R29 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.79355 1.87297 2.91116 2.95198 2.89152 2.88886 2.92913 2.85408 2.07502 2.80846 2.07327 2.08729 2.09141 2.09376 2.09169 2.08566 2.09253 2.10379 2.09838 2.58246 2.08054 2.87309 2.86995 2.09577 2.09559 2.08648 2.09500 2.09495 2.08233 1.90292 2.10290 2.05070 2.04780 2.08250 1.96832 2.15274 2.01092 2.11821 2.00978 1.95645 2.14597 1.97822 2.11176 1.98270 2.00974 1.96524 1.91955 1.94040 1.87469 1.88345 1.87715 1.93406 1.96043 1.92619 1.87976 1.88313 1.87744 1.86844 1.92254 1.92660 1.91892 1.93795 1.88969 2.22402 2.01602 2.04304 2.10751 2.17595 1.99968 1.94072 1.93851 1.95185 1.85891 1.88606 1.88408 1.93076 1.93027 1.97641 1.85952 1.88127 1.88088 -3.01576 -0.92980 1.15615 0.07423 2.58505 -2.44566 0.06516 -2.43716 0.11529 0.04450 2.59695 0.67165 2.76171 -1.44431 -0.54154 1.54853 -2.65749 -3.06472 -0.97465 1.10252 -2.61199 -0.50862 1.58632 -1.40448 0.69889 2.79384 1.10520 -3.07461 -0.97967 2.34269 -0.16125 -0.11150 -2.61544 -2.78542 1.40948 -0.68135 -1.50315 2.69175 0.60091 0.96982 -1.11846 3.07389 2.40884 -0.74968 -2.62879 0.49588 -0.13402 2.99065 3.12176 -0.00971 -0.00268 -3.13415 2.11588 -2.10044 0.00568 -1.03486 1.03201 3.13813 2.07376 -2.15337 -0.04024 -1.05828 0.99778 3.11091 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 -0.00002 -0.00002 0.00000 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 -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 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00004 -0.00001 -0.00003 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00010 0.00010 0.00000 0.00002 0.00006 0.00001 0.00000 -0.00020 -0.00003 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00003 0.00003 0.00004 -0.00005 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00004 -0.00004 0.00002 0.00015 -0.00013 0.00009 -0.00009 -0.00008 0.00007 0.00004 0.00000 -0.00003 -0.00007 0.00016 -0.00019 0.00007 0.00005 0.00004 -0.00006 0.00002 -0.00003 0.00002 0.00002 -0.00018 0.00010 0.00007 0.00000 0.00001 -0.00002 0.00005 0.00005 -0.00007 -0.00008 0.00009 -0.00004 0.00019 -0.00006 -0.00014 -0.00005 0.00014 -0.00009 0.00005 -0.00003 0.00004 0.00002 -0.00001 -0.00008 0.00012 -0.00019 0.00013 0.00003 0.00008 -0.00017 0.00102 0.00098 0.00092 0.00026 0.00017 0.00015 0.00006 -0.00016 0.00011 -0.00040 -0.00013 -0.00054 -0.00060 -0.00060 -0.00052 -0.00058 -0.00058 -0.00037 -0.00042 -0.00042 -0.00009 -0.00014 -0.00004 0.00003 -0.00002 0.00008 -0.00022 -0.00027 -0.00017 0.00013 0.00024 0.00013 0.00023 0.00022 0.00017 0.00022 0.00026 0.00021 0.00026 0.00028 0.00023 0.00027 0.00215 0.00201 0.00194 0.00180 0.00184 0.00170 -0.00008 -0.00011 0.00006 0.00003 -0.00057 -0.00053 -0.00062 -0.00054 -0.00051 -0.00059 -0.00035 -0.00036 -0.00063 -0.00038 -0.00039 -0.00066 0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00007 -0.00002 -0.00005 0.00000 0.00003 -0.00001 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00005 -0.00002 -0.00004 0.00003 -0.00002 0.00001 0.00000 -0.00003 0.00004 -0.00003 0.00000 0.00004 0.00008 -0.00014 0.00009 -0.00005 0.00012 -0.00001 0.00011 -0.00009 -0.00009 0.00008 -0.00016 0.00000 0.00002 0.00004 0.00004 0.00001 0.00000 -0.00002 -0.00002 -0.00002 0.00004 0.00003 -0.00006 0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00004 -0.00002 0.00002 0.00001 0.00001 -0.00003 0.00000 0.00001 -0.00001 -0.00003 0.00001 -0.00004 0.00002 0.00002 0.00003 -0.00006 0.00013 -0.00004 0.00001 -0.00006 0.00002 0.00074 0.00072 0.00075 0.00029 0.00029 0.00017 0.00017 0.00006 0.00001 -0.00010 -0.00016 -0.00051 -0.00050 -0.00051 -0.00045 -0.00045 -0.00046 -0.00035 -0.00035 -0.00036 -0.00059 -0.00052 -0.00054 -0.00053 -0.00046 -0.00049 -0.00072 -0.00065 -0.00068 -0.00021 -0.00032 -0.00006 -0.00016 0.00033 0.00032 0.00033 0.00046 0.00045 0.00046 0.00031 0.00030 0.00030 -0.00008 -0.00005 -0.00007 -0.00004 0.00003 0.00006 -0.00007 0.00000 -0.00010 -0.00003 -0.00035 -0.00034 -0.00032 -0.00041 -0.00040 -0.00039 -0.00097 -0.00091 -0.00081 -0.00090 -0.00084 -0.00074 0.00001 0.00000 -0.00012 0.00013 0.00001 -0.00005 0.00005 -0.00005 0.00001 -0.00017 -0.00004 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00003 0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00004 0.00004 0.00001 -0.00004 0.00007 0.00023 -0.00026 0.00018 -0.00014 0.00003 0.00006 0.00015 -0.00009 -0.00012 0.00001 0.00000 -0.00020 0.00009 0.00009 0.00007 -0.00004 0.00002 -0.00005 0.00000 0.00000 -0.00014 0.00014 0.00001 0.00002 -0.00001 -0.00002 0.00007 0.00007 -0.00007 -0.00012 0.00007 -0.00001 0.00021 -0.00005 -0.00016 -0.00005 0.00014 -0.00010 0.00002 -0.00002 0.00000 0.00003 0.00001 -0.00005 0.00006 -0.00006 0.00009 0.00004 0.00002 -0.00015 0.00176 0.00169 0.00167 0.00055 0.00046 0.00033 0.00023 -0.00010 0.00012 -0.00050 -0.00029 -0.00105 -0.00110 -0.00111 -0.00098 -0.00103 -0.00104 -0.00072 -0.00077 -0.00078 -0.00067 -0.00065 -0.00058 -0.00050 -0.00048 -0.00041 -0.00094 -0.00092 -0.00085 -0.00008 -0.00008 0.00007 0.00006 0.00055 0.00049 0.00054 0.00072 0.00066 0.00071 0.00058 0.00053 0.00058 0.00206 0.00195 0.00187 0.00176 0.00187 0.00176 -0.00015 -0.00011 -0.00004 0.00000 -0.00091 -0.00087 -0.00094 -0.00095 -0.00091 -0.00098 -0.00132 -0.00127 -0.00144 -0.00127 -0.00123 -0.00140 2.79356 1.87297 2.91104 2.95211 2.89153 2.88881 2.92918 2.85404 2.07502 2.80829 2.07323 2.08728 2.09141 2.09375 2.09169 2.08564 2.09253 2.10381 2.09836 2.58248 2.08055 2.87309 2.86993 2.09576 2.09560 2.08649 2.09496 2.09499 2.08235 1.90288 2.10296 2.05093 2.04754 2.08268 1.96818 2.15277 2.01098 2.11836 2.00969 1.95633 2.14598 1.97822 2.11157 1.98279 2.00983 1.96532 1.91951 1.94041 1.87463 1.88344 1.87715 1.93392 1.96057 1.92621 1.87978 1.88312 1.87741 1.86851 1.92261 1.92652 1.91880 1.93802 1.88968 2.22423 2.01597 2.04287 2.10746 2.17610 1.99959 1.94074 1.93850 1.95185 1.85894 1.88608 1.88403 1.93082 1.93022 1.97650 1.85956 1.88129 1.88073 -3.01400 -0.92810 1.15782 0.07478 2.58551 -2.44534 0.06539 -2.43726 0.11540 0.04400 2.59666 0.67060 2.76062 -1.44542 -0.54251 1.54750 -2.65853 -3.06543 -0.97542 1.10173 -2.61267 -0.50927 1.58574 -1.40498 0.69841 2.79343 1.10426 -3.07553 -0.98052 2.34261 -0.16133 -0.11143 -2.61537 -2.78487 1.40997 -0.68081 -1.50244 2.69241 0.60163 0.97041 -1.11793 3.07447 2.41090 -0.74772 -2.62692 0.49764 -0.13215 2.99241 3.12161 -0.00982 -0.00272 -3.13415 2.11497 -2.10130 0.00474 -1.03582 1.03110 3.13714 2.07244 -2.15464 -0.04168 -1.05955 0.99655 3.10951 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000010 0.006537 0.001301 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.845960e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 7 23 3 4 5 6 4 7 12 8 13 14 15 16 17 18 19 20 21 9 22 10 11 24 25 26 27 28 29 1.4783 0.9911 1.5405 1.5621 1.5301 1.5287 1.55 1.5103 1.0981 1.4862 1.0971 1.1045 1.1067 1.108 1.1069 1.1037 1.1073 1.1133 1.1104 1.3666 1.101 1.5204 1.5187 1.109 1.1089 1.1041 1.1086 1.1086 1.1019 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 7 3 3 4 4 5 2 2 4 4 7 2 2 3 3 8 2 2 2 14 14 15 2 2 2 17 17 18 1 1 1 3 3 20 4 4 9 8 8 10 9 9 9 24 24 25 9 9 9 27 27 28 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 23 5 6 5 6 6 7 12 7 12 12 8 13 8 13 13 14 15 16 15 16 16 17 18 19 18 19 19 3 20 21 20 21 21 9 22 22 10 11 11 24 25 26 25 26 26 27 28 29 28 29 29 109.0294 120.4872 117.4965 117.3302 119.3186 112.7763 123.343 115.2175 121.3647 115.1517 112.0963 122.955 113.3435 120.9951 113.6005 115.1498 112.6002 109.9821 111.1765 107.4116 107.9135 107.5526 110.8132 112.3245 110.3628 107.7025 107.8953 107.5691 107.0538 110.1534 110.3858 109.9459 111.0362 108.2715 127.4268 115.5092 117.0574 120.7515 124.6728 114.5734 111.1951 111.0686 111.8327 106.5078 108.0634 107.9497 110.6246 110.5966 113.2397 106.5426 107.789 107.7664 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 23 5 5 6 6 5 5 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 7 7 12 12 2 2 2 4 4 4 12 12 12 2 2 3 3 13 13 4 4 22 22 8 8 8 11 11 11 8 8 8 10 10 1 1 1 2 2 2 2 2 2 2 2 2 2 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 3 3 3 3 4 4 4 4 4 4 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 7 7 7 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 3 20 21 7 12 7 12 8 13 8 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 8 13 8 13 1 20 21 1 20 21 1 20 21 9 22 9 22 9 22 10 11 10 11 24 25 26 24 25 26 27 28 29 27 28 -172.7901 -53.2735 66.2425 4.2531 148.1125 -140.1262 3.7332 -139.639 6.6054 2.5497 148.7941 38.4826 158.2346 -82.7527 -31.0277 88.7244 -152.263 -175.5953 -55.8432 63.1695 -149.6562 -29.1419 90.8895 -80.4707 40.0436 160.075 63.3233 -176.1624 -56.131 134.226 -9.2391 -6.3886 -149.8536 -159.5929 80.7571 -39.0387 -86.1244 154.2257 34.4299 55.5667 -64.0833 176.1209 138.0162 -42.9534 -150.6187 28.4117 -7.6788 171.3516 178.864 -0.5564 -0.1535 -179.5738 121.2308 -120.3461 0.3256 -59.2934 59.1298 179.8014 118.8175 -123.379 -2.3055 -60.6348 57.1687 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 136.1064 AuxInfo=1/0/N:10,11,5,6,8,7,9,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,7.3/rA:29OCCCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;s2;s2s3;s2;s2;s1s3;s4;s8;s9;s9;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s1;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.635379 0.000000 2.388962 1.500582 0.000000 2.998232 1.490355 1.490995 0.000000 4.097406 1.491684 2.576827 2.540572 0.000000 4.919242 1.492158 2.555541 2.588451 2.496078 0.000000 1.429232 2.593491 1.485386 2.555579 2.977313 3.835069 0.000000 3.968030 2.564875 2.539051 1.475357 3.813589 2.977742 3.781390 0.000000 5.187985 3.446460 3.796873 2.534082 4.499018 3.582449 5.029437 1.346786 0.000000 6.293714 4.782794 4.983555 3.896763 5.940334 4.650874 6.255740 2.483889 1.503476 0.000000 5.863398 3.749423 4.506657 3.086056 4.354497 3.946644 5.607593 2.514372 1.502447 2.535835 0.000000 2.847816 2.237583 1.084098 2.224490 3.493286 2.737761 2.137060 2.720609 4.015914 4.947081 4.992702 0.000000 2.849790 2.222864 2.210568 1.085776 2.707761 3.502200 2.715576 2.151207 2.924710 4.332545 3.141431 3.095670 0.000000 3.729278 2.173873 2.862681 2.639213 1.095257 3.445540 2.874487 4.023298 4.696138 6.190438 4.448401 3.916262 2.356745 0.000000 5.123438 2.136010 3.493679 3.153666 1.096327 2.642616 4.058213 4.190222 4.573735 5.984685 4.126082 4.335957 3.295883 1.751534 0.000000 4.342668 2.140411 2.931065 3.367977 1.095368 2.887614 3.040343 4.662076 5.461674 6.857726 5.412314 3.715767 3.610531 1.777427 1.767472 0.000000 5.702824 2.140079 3.425725 3.020382 2.820117 1.095446 4.700420 3.187390 3.368198 4.398159 3.402298 3.708399 3.790480 3.717856 2.538064 3.391380 0.000000 5.032468 2.170517 2.685198 2.814830 3.457552 1.095521 4.098224 2.754961 3.411435 4.203001 4.142871 2.448215 3.867111 4.315496 3.707444 3.823531 1.771064 0.000000 5.388815 2.136186 3.085842 3.481964 2.700971 1.095884 4.128471 4.031141 4.677093 5.706514 4.973853 3.196613 4.338292 3.769291 2.824464 2.674448 1.770542 1.759749 0.000000 2.050827 3.246068 2.119122 3.470159 3.623832 4.230500 1.095262 4.575065 5.871348 7.009827 6.544249 2.335903 3.780067 3.690661 4.704713 3.379498 5.216184 4.398038 4.293183 0.000000 2.035803 2.728141 2.180145 2.903358 2.523691 4.088710 1.091554 4.315811 5.427334 6.782278 5.725777 3.051969 2.788454 2.170874 3.592261 2.504423 4.828278 4.603859 4.293269 1.762967 0.000000 3.954061 3.161100 2.693705 2.173220 4.548020 3.425361 3.901970 1.089125 2.083978 2.642578 3.478835 2.460117 2.915565 4.804527 5.047851 5.251817 3.830065 2.882298 4.385045 4.521528 4.660512 0.000000 0.972494 4.396662 3.216628 3.894029 4.629322 5.711622 1.949358 4.928958 6.127138 7.247158 6.726282 3.668141 3.635288 4.153241 5.677797 4.727276 6.513741 5.886969 6.074508 2.264583 2.243605 4.921307 0.000000 7.138819 5.146648 5.566296 4.530128 6.264648 4.717153 6.933405 3.197427 2.144189 1.094848 2.800903 5.494774 5.057545 6.647613 6.153615 7.152054 4.284108 4.258269 5.703974 7.640264 7.421691 3.403897 8.102128 0.000000 6.743409 5.575072 5.730715 4.530090 6.623220 5.607388 6.881894 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2.546468 3.469605 3.215694 4.561373 3.142202 4.093934 4.579216 5.995291 4.965991 3.759216 6.175834 3.805258 3.805539 4.331282 1.765527 1.765179 0.000000 1.5341780 0.6552815 0.5504742 -9.88333 -9.87620 -9.87475 -9.87335 -9.87153 -9.87053 -0.93119 -0.81177 -0.72330 -0.66700 -0.64045 -0.61767 -0.61637 -0.59712 -0.50759 -0.48586 -0.45702 -0.44234 -0.42412 -0.41550 -0.39284 -0.38424 -0.37846 -0.36519 -0.35164 -0.34535 -0.33502 -0.33413 -0.32387 -0.31266 -0.30501 -0.29970 -0.28072 -0.26589 -0.23777 -0.23203 -0.20269 -0.18384 0.00362 0.04666 0.08404 0.08977 0.09856 0.11577 0.11837 0.12200 0.13294 0.14002 0.14035 0.14720 0.15041 0.16170 0.17464 0.17749 0.18057 0.18341 0.19535 0.20165 0.21057 0.21466 0.21835 0.22231 0.23593 0.23917 0.24497 0.25629 0.26088 0.27707 0.28680 0.31045 0.31695 0.32134 0.33364 0.34228 0.34630 0.35540 0.35632 0.38532 0.39726 0.40438 0.41166 0.43222 0.44613 0.45981 0.47129 0.47538 0.49779 0.51346 0.52589 0.53456 0.54548 0.56872 0.58896 0.59508 0.61815 0.63336 0.65875 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-0.92186 0.42715 -0.93226 -0.43975 0.00485 -0.08143 -0.03223 -0.04861 -0.06259 -0.07982 -0.03802 -0.10724 0.00633 0.05397 -0.06243 -0.00635 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 28 H 1S 2S 29 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 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0.38199 0.90777 0.84175 0.90140 0.06267 -0.10223 -0.09152 1.17412 0.81415 0.73346 0.49674 0.86976 0.91843 0.91655 0.04298 0.08965 0.15790 1.17412 0.81414 0.73606 0.51890 0.87932 0.90504 0.92258 0.06757 0.07801 0.20058 1.17420 0.81423 0.72742 0.69881 0.91775 0.91854 0.90224 0.23044 0.22423 0.19231 1.17420 0.81424 0.72713 0.70778 0.91809 0.91550 0.90440 0.20443 0.21033 0.20460 1.17432 0.81418 0.74639 0.62270 0.94044 0.74659 0.94200 0.19573 0.05128 0.23182 1.17438 0.81395 0.75221 0.50052 0.91301 0.83338 0.87163 0.02132 0.22566 0.24560 1.17442 0.81406 0.75470 0.35653 0.92398 0.80421 0.83938 -0.06913 0.05870 -0.06523 1.17419 0.81428 0.72743 0.71298 0.90658 0.91907 0.91676 0.19584 0.21492 0.21791 1.17417 0.81427 0.72535 0.72193 0.93546 0.91076 0.90148 0.26015 0.19733 0.18179 0.52208 0.22101 0.51815 0.20705 0.51675 0.26193 0.51462 0.26359 0.51502 0.27050 0.51477 0.26674 0.51501 0.25541 0.51519 0.27322 0.52590 0.27465 0.52816 0.25435 0.52218 0.25628 0.50243 0.15738 0.51343 0.27167 0.51299 0.27010 0.51519 0.25210 0.51291 0.26592 0.51300 0.26963 0.51636 0.23133 -1.1803 -1.3764 -0.2660 1.8326 -57.6213 -72.9418 -67.2695 -1.3094 1.3098 0.2981 8.3229 -6.9976 -1.3253 -1.3094 1.3098 0.2981 -45.9747 2.9567 2.3891 -3.5083 21.3783 -9.5053 -4.9750 8.2011 -0.2728 4.9765 -1742.7615 -740.7435 -354.3947 -106.9265 19.1789 -23.1629 -13.5310 -6.4390 -7.3099 -401.4291 -373.5981 -179.6294 -31.0417 8.5961 -4.7109 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 0 0 136.1064 AuxInfo=1/0/N:10,11,5,6,8,7,9,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,7.3/rA:29OCCCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;s2;s2s3;s2;s2;s1s3;s4;s8;s9;s9;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s1;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.853618 0.000000 2.403316 1.540522 0.000000 3.325978 1.562122 1.550031 0.000000 4.528586 1.530126 2.665768 2.641271 0.000000 5.015332 1.528718 2.623888 2.667561 2.547426 0.000000 1.478284 2.685513 1.510316 2.668445 3.148940 3.939735 0.000000 4.186974 2.678568 2.642701 1.486174 3.928107 3.120839 3.898328 0.000000 5.073415 3.877784 3.893444 2.558297 4.912723 4.323274 4.973881 1.366578 0.000000 6.212676 5.121398 5.103994 3.933065 6.272223 5.235777 6.263415 2.510739 1.520375 0.000000 5.453430 4.507700 4.588738 3.134551 5.156220 5.256925 5.364842 2.556443 1.518710 2.557042 0.000000 2.638440 2.240610 1.098051 2.248351 3.564295 2.739314 2.175877 2.798917 4.103430 5.057858 5.075015 0.000000 3.392207 2.236539 2.228891 1.097126 2.725549 3.553223 2.795909 2.190500 2.787964 4.294828 2.788646 3.123883 0.000000 4.188430 2.204612 2.858232 2.771085 1.104547 3.518094 2.893716 4.185763 5.024391 6.489672 4.993543 3.910436 2.438514 0.000000 5.520800 2.173363 3.555894 3.136360 1.106726 2.770020 4.199974 4.185349 4.987982 6.284872 5.132151 4.396418 3.157444 1.782261 0.000000 4.872536 2.189459 3.136616 3.541311 1.107969 2.846228 3.401820 4.822835 5.911093 7.223447 6.241427 3.890872 3.725110 1.788982 1.786630 0.000000 5.907120 2.182803 3.508878 3.111047 2.841182 1.106874 4.825795 3.345992 4.306786 5.133694 5.149073 3.728311 3.859543 3.831948 2.611928 3.265232 0.000000 4.998147 2.199292 2.746629 2.850969 3.515718 1.103684 4.184567 2.861872 4.086162 4.757065 5.269951 2.446669 3.898525 4.379251 3.808392 3.838615 1.785000 0.000000 5.408305 2.177424 3.143425 3.573255 2.778063 1.107317 4.219621 4.179214 5.417475 6.316966 6.324315 3.186130 4.393889 3.819930 3.068854 2.625285 1.790128 1.783839 0.000000 2.135122 3.131940 2.160466 3.551687 3.426899 4.155930 1.113279 4.770801 5.945157 7.185564 6.422386 2.550300 3.791374 3.312248 4.531503 3.311501 5.130195 4.436612 4.142251 0.000000 2.135873 2.872636 2.172114 2.817433 2.843395 4.320943 1.110416 4.204765 5.118591 6.535909 5.206677 3.099162 2.535307 2.225140 3.833020 3.193767 5.042017 4.773479 4.633111 1.802100 0.000000 4.477402 2.948806 2.835450 2.197764 4.392210 2.922238 4.227713 1.100974 2.109143 2.664818 3.525749 2.573298 3.132583 4.838721 4.690220 5.126720 3.251311 2.291754 3.913192 4.936801 4.763144 0.000000 0.991133 4.649467 3.268700 4.226288 5.116524 5.850372 2.030547 5.154529 5.990919 7.142332 6.246592 3.527478 4.160363 4.653172 6.144801 5.345097 6.758352 5.894603 6.141631 2.360780 2.442120 5.468525 0.000000 7.172655 5.665030 5.893936 4.598707 6.683182 5.663691 7.097981 3.251555 2.181908 1.109031 2.834711 5.925814 4.885274 6.939286 6.513809 7.661041 5.345838 5.274770 6.747837 8.015522 7.277561 3.448781 8.102366 0.000000 6.391249 5.919007 5.679274 4.583856 7.064354 6.175833 6.677461 3.245128 2.180247 1.108940 2.831480 5.607309 4.817841 7.159401 7.155424 8.029094 6.164137 5.666286 7.247021 7.646464 6.949241 3.440869 7.261022 1.777247 0.000000 6.275683 5.114203 5.051830 4.118389 6.420189 4.972165 6.319300 2.634001 2.186140 1.104118 3.515102 4.784425 4.722440 6.780468 6.491825 7.267747 4.942956 4.296540 5.990075 7.133485 6.758010 2.311671 7.235706 1.791197 1.789832 0.000000 5.598530 5.359430 5.180849 3.874142 6.039886 6.181997 5.783512 3.268327 2.172939 2.835567 1.108627 5.601808 3.464054 5.764150 6.116089 7.106944 6.169547 6.106820 7.240173 6.880690 5.640256 4.155786 6.317970 3.210310 2.659259 3.842728 0.000000 6.508602 5.115446 5.450544 3.925192 5.632983 5.702025 6.302960 3.292215 2.172563 2.808791 1.108598 5.950458 3.594921 5.534024 5.393357 6.732794 5.380837 5.770589 6.774582 7.328833 6.082003 4.175091 7.302862 2.633269 3.164394 3.825256 1.777053 0.000000 4.970850 4.030912 4.157915 2.739441 4.425947 5.024873 4.740347 2.733544 2.200312 3.524458 1.101924 4.850262 2.060345 4.099633 4.441517 5.516609 4.975649 5.236443 6.018503 5.795426 4.399203 3.822628 5.691126 3.843652 3.854970 4.369403 1.785982 1.785702 0.000000 1.2554738 0.6267022 0.5130989 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 145 145 145 145 145 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 5253 NPrTT= 25936 LenC2= 4998 LenP2D= 17025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 2.02D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 145 145 145 145 145 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -466.037796153594 -466.133552086050 -0.095755932456 -466.359666137560 -0.226114051510 -466.366294767775 -0.006628630215 -466.370015272654 -0.003720504879 -466.370751058899 -0.000735786245 -466.370770700141 -0.000019641242 -466.370772690906 -0.000001990765 -466.370765291963 0.000007398942 -466.370765553271 -0.000000261308 -466.370765547960 0.000000005312 -466.370765588928 -0.000000040969 -466.370765590645 -0.000000001717 -466.370765590849 -0.000000000204 -466.370765590859 -0.000000000010 -466.370765590859 0.000000000000 -466.370765591 16 4.648451991925e+02 -2.376288167267e+03 7.995722079601e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255918. IVT= 85184 IEndB= 85184 NGot= 2818572288 MDV= 2760904559 LenX= 2760904559 LenY= 2760882802 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.64371160e-01 -5.41513407e-01 -1.04668515e-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 28 29 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 1 1 0.017534317 0.028134678 -0.003275307 -0.004925252 -0.022040170 0.001214199 -0.027767548 0.014338615 0.003566097 0.031914558 0.020245228 -0.009442962 -0.006499905 -0.012045179 -0.010373672 0.006708720 -0.007561225 0.009560336 -0.015627439 -0.008599387 0.005053001 0.000122916 0.009781092 0.007525274 0.004723263 -0.001279258 -0.002282060 -0.002085830 0.001799005 0.001663927 -0.004890767 -0.000887491 -0.001104035 0.006887046 0.000488291 0.007867762 -0.004950157 -0.000413744 -0.007526618 -0.002448328 0.003645755 -0.003727734 0.004020196 -0.005861510 -0.001607391 -0.007441657 -0.005032101 0.000431005 0.006456545 -0.004262108 -0.001405775 0.003214829 0.003875187 0.002460093 -0.004840274 -0.005808948 0.002272224 -0.008224890 -0.006214605 0.009354484 0.000600569 -0.014083588 -0.005646979 0.000203209 0.004911224 0.007125989 -0.012689298 0.010651805 -0.006343957 0.007650237 -0.005085557 0.001716681 0.007470710 0.003421415 -0.004070242 -0.002465059 0.003337643 0.004322630 0.006545413 0.002161527 -0.005820426 0.006663084 -0.006092612 0.000168571 -0.005859207 -0.001523981 -0.001675114 0.031914558 0.008915657 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -466.388200738309 -466.388529402676 -0.000328664366 -466.388529117098 0.000000285577 -466.388530102365 -0.000000985267 -466.388685718560 -0.000155616195 -466.388685968044 -0.000000249483 -466.388685896907 0.000000071137 -466.388686059133 -0.000000162227 -466.388686062923 -0.000000003790 -466.388686063060 -0.000000000137 -466.388686063077 -0.000000000016 -466.388686063069 0.000000000008 -466.388686063 12 4.638821142437e+02 -2.332084818762e+03 7.780463119569e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255918. IVT= 85184 IEndB= 85184 NGot= 2818572288 MDV= 2760904559 LenX= 2760904559 LenY= 2760882802 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.749989 -9.940582 -9.913047 -9.895566 -9.895486 -9.894382 -9.885061 -9.880661 -9.880639 -9.878956 -9.877691 -0.914227 -0.787047 -0.716802 -0.660812 -0.636262 -0.615244 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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 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 1 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|28 H 1S|2S|29 H 1S|2S 1.13239 0.85945 0.94728 0.92224 1.14696 0.97731 1.30087 0.39017 0.26691 0.50093 1.17431 0.81417 0.73048 0.43668 0.88432 0.82285 0.87682 0.09094 -0.07085 -0.06591 1.17425 0.81420 0.73189 0.51442 0.85481 0.87972 0.91185 0.05569 0.06290 0.16848 1.17424 0.81412 0.73070 0.56415 0.85015 0.89047 0.90804 0.05791 0.13057 0.15664 1.17425 0.81428 0.72555 0.71202 0.90938 0.90266 0.89649 0.21741 0.19773 0.19449 1.17425 0.81429 0.72632 0.70977 0.91784 0.91316 0.87897 0.21460 0.21721 0.17558 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0.216220 0.212989 0.209976 0.191784 0.180975 0.189974 0.337138 0.212466 0.215609 0.226077 0.220552 0.215189 0.227422 0.00000 -5.56472714e-01 -4.35929150e-01 -2.85595589e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4144 -1.1080 -0.7259 1.9378 -59.0324 -72.2216 -66.3169 -0.9918 2.3384 -1.5639 6.8245 -6.3646 -0.4599 -0.9918 2.3384 -1.5639 -38.0019 14.4901 1.7396 -11.2728 26.1132 -12.9915 -5.8525 9.6699 -5.6296 7.9088 -1833.1074 -809.9721 -479.3933 -181.4825 48.7195 -133.7292 53.9153 39.8980 79.0064 -411.0728 -401.5294 -216.5927 -7.6128 24.3524 -40.1219 0 -466.3886861 4.45E-9 1.871E-5 5.0738703,-4.7319345,-0.3419357,-0.7373955,1.7385674,-1.1627508 C01 [X(C10H18O1)] -0.5564727 -0.4359292 -0.2855956 @ 0.000006064 -0.000003209 -0.000012276 -0.000017260 0.000024443 0.000083354 0.000015754 -0.000052680 -0.000071545 0.000033784 0.000037997 0.000011294 0.000015557 0.000015831 -0.000008359 -0.000022779 0.000006431 -0.000022360 0.000020740 0.000016992 0.000015627 -0.000058221 -0.000012435 -0.000029285 0.000012639 -0.000005522 0.000002164 0.000008605 -0.000013081 -0.000006706 0.000009288 0.000044888 0.000009424 -0.000007348 0.000006013 0.000002335 -0.000003988 -0.000007456 0.000010523 -0.000001595 -0.000006816 -0.000001918 0.000000419 0.000002727 -0.000008762 0.000000856 -0.000003966 -0.000002978 -0.000010378 -0.000006675 -0.000006834 0.000003423 -0.000011870 -0.000002419 -0.000003167 0.000003294 0.000006027 -0.000001570 -0.000004002 0.000007837 -0.000004579 0.000004226 0.000005729 0.000007548 -0.000002291 0.000003288 -0.000000594 0.000000525 0.000005050 -0.000006451 -0.000002943 0.000005360 0.000000321 -0.000001004 0.000004547 -0.000002672 0.000004592 0.000003000 -0.000007592 -0.000009231 0.000005142 0.000002250 -0.000011030 -0.000001167 0.000010944 -0.000013749 -0.000006093 136.1064 AuxInfo=1/0/N:10,11,5,6,8,7,9,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,7.3/rA:29OCCCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;s2;s2s3;s2;s2;s1s3;s4;s8;s9;s9;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s1;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2157 CBGUSER 000110685 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1064 0 1 AuxInfo=1/0/N:10,11,5,6,8,7,9,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,7.3/rA:29OCCCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;s2;s2s3;s2;s2;s1s3;s4;s8;s9;s9;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s1;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7633.inp" -scrdir="/scratch/" chk=000110685-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000110685 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 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 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 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 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 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| 0.000187 0.000057 0.043776 0.010898 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.382156e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 623.7677163400 146 336 146 43 43 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 29 29 29 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 0 0 136.1064 AuxInfo=1/0/N:10,11,5,6,8,7,9,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,7.3/rA:29OCCCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;s2;s2s3;s2;s2;s1s3;s4;s8;s9;s9;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s1;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.853618 0.000000 2.403316 1.540521 0.000000 3.325978 1.562122 1.550031 0.000000 4.528586 1.530126 2.665767 2.641271 0.000000 5.015333 1.528718 2.623888 2.667561 2.547425 0.000000 1.478285 2.685512 1.510316 2.668445 3.148939 3.939735 0.000000 4.186974 2.678568 2.642702 1.486173 3.928107 3.120840 3.898328 0.000000 5.073415 3.877784 3.893444 2.558296 4.912723 4.323274 4.973881 1.366578 0.000000 6.212675 5.121398 5.103994 3.933064 6.272222 5.235777 6.263415 2.510738 1.520375 0.000000 5.453430 4.507700 4.588738 3.134550 5.156220 5.256925 5.364842 2.556442 1.518709 2.557042 0.000000 2.638440 2.240610 1.098051 2.248351 3.564295 2.739315 2.175876 2.798918 4.103431 5.057859 5.075015 0.000000 3.392207 2.236539 2.228892 1.097126 2.725548 3.553223 2.795909 2.190500 2.787963 4.294828 2.788646 3.123884 0.000000 4.188430 2.204612 2.858232 2.771085 1.104547 3.518093 2.893716 4.185763 5.024391 6.489672 4.993543 3.910436 2.438514 0.000000 5.520800 2.173363 3.555894 3.136360 1.106726 2.770019 4.199974 4.185349 4.987982 6.284872 5.132150 4.396418 3.157444 1.782261 0.000000 4.872536 2.189459 3.136616 3.541311 1.107970 2.846227 3.401820 4.822835 5.911092 7.223446 6.241427 3.890872 3.725110 1.788982 1.786630 0.000000 5.907120 2.182803 3.508877 3.111047 2.841181 1.106873 4.825795 3.345992 4.306786 5.133694 5.149073 3.728312 3.859543 3.831947 2.611927 3.265231 0.000000 4.998148 2.199292 2.746629 2.850969 3.515717 1.103684 4.184568 2.861873 4.086163 4.757065 5.269952 2.446670 3.898525 4.379251 3.808392 3.838615 1.785000 0.000000 5.408305 2.177424 3.143425 3.573255 2.778064 1.107318 4.219621 4.179214 5.417475 6.316967 6.324315 3.186130 4.393889 3.819930 3.068854 2.625285 1.790128 1.783839 0.000000 2.135122 3.131939 2.160465 3.551688 3.426899 4.155930 1.113279 4.770801 5.945157 7.185564 6.422385 2.550300 3.791374 3.312248 4.531503 3.311501 5.130195 4.436613 4.142251 0.000000 2.135874 2.872636 2.172115 2.817433 2.843395 4.320943 1.110416 4.204765 5.118591 6.535908 5.206677 3.099162 2.535306 2.225140 3.833020 3.193767 5.042017 4.773479 4.633111 1.802100 0.000000 4.477402 2.948806 2.835451 2.197764 4.392210 2.922239 4.227714 1.100975 2.109144 2.664818 3.525749 2.573298 3.132583 4.838721 4.690220 5.126721 3.251312 2.291754 3.913193 4.936801 4.763144 0.000000 0.991134 4.649467 3.268701 4.226289 5.116524 5.850373 2.030547 5.154530 5.990920 7.142332 6.246592 3.527478 4.160363 4.653173 6.144802 5.345097 6.758352 5.894604 6.141631 2.360780 2.442120 5.468525 0.000000 7.172654 5.665029 5.893936 4.598707 6.683182 5.663691 7.097980 3.251555 2.181908 1.109031 2.834711 5.925814 4.885274 6.939285 6.513809 7.661041 5.345838 5.274770 6.747837 8.015521 7.277561 3.448781 8.102367 0.000000 6.391248 5.919006 5.679274 4.583856 7.064353 6.175833 6.677461 3.245127 2.180247 1.108940 2.831480 5.607309 4.817841 7.159400 7.155424 8.029094 6.164137 5.666287 7.247021 7.646464 6.949241 3.440868 7.261022 1.777247 0.000000 6.275683 5.114202 5.051830 4.118388 6.420188 4.972165 6.319300 2.634000 2.186140 1.104118 3.515102 4.784425 4.722440 6.780467 6.491825 7.267746 4.942957 4.296539 5.990075 7.133485 6.758009 2.311671 7.235706 1.791197 1.789832 0.000000 5.598530 5.359429 5.180850 3.874142 6.039885 6.181996 5.783512 3.268326 2.172938 2.835567 1.108627 5.601808 3.464054 5.764150 6.116088 7.106944 6.169547 6.106820 7.240173 6.880689 5.640256 4.155785 6.317970 3.210310 2.659259 3.842728 0.000000 6.508602 5.115446 5.450545 3.925192 5.632983 5.702025 6.302960 3.292214 2.172563 2.808791 1.108598 5.950458 3.594921 5.534023 5.393356 6.732794 5.380837 5.770589 6.774582 7.328833 6.082003 4.175091 7.302862 2.633270 3.164394 3.825256 1.777053 0.000000 4.970850 4.030913 4.157916 2.739441 4.425947 5.024873 4.740347 2.733544 2.200311 3.524458 1.101923 4.850263 2.060345 4.099633 4.441517 5.516609 4.975649 5.236443 6.018504 5.795426 4.399203 3.822629 5.691126 3.843651 3.854969 4.369402 1.785982 1.785702 0.000000 C10H18O 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 0 0 136.1064 AuxInfo=1/0/N:10,11,5,6,8,7,9,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,7.3/rA:29OCCCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;s2;s2s3;s2;s2;s1s3;s4;s8;s9;s9;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s1;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2554738 0.6267022 0.5130990 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= 5253 NPrTT= 25936 LenC2= 4998 LenP2D= 17025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 2.02D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 145 145 145 145 145 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -466.085636743873 -466.172060170829 -0.086423426956 -466.375777975702 -0.203717804873 -466.384286582651 -0.008508606948 -466.388080820926 -0.003794238275 -466.388599871277 -0.000519050351 -466.388617091823 -0.000017220546 -466.388618910706 -0.000001818883 -466.388743243996 -0.000124333290 -466.388743727814 -0.000000483818 -466.388743700337 0.000000027477 -466.388743756190 -0.000000055853 -466.388743758345 -0.000000002155 -466.388743758738 -0.000000000393 -466.388743758780 -0.000000000042 -466.388743758769 0.000000000010 -466.388743759 16 4.638818356171e+02 -2.332084523924e+03 7.780462282084e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59256166. IVT= 85432 IEndB= 85432 NGot= 2818572288 MDV= 2760904311 LenX= 2760904311 LenY= 2760882554 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 2818571848 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59179145. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 4.92D-15 1.11D-09 XBig12= 2.02D+02 1.12D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 4.92D-15 1.11D-09 XBig12= 4.59D+01 1.91D+00. 87 vectors produced by pass 2 Test12= 4.92D-15 1.11D-09 XBig12= 7.39D-02 4.24D-02. 87 vectors produced by pass 3 Test12= 4.92D-15 1.11D-09 XBig12= 9.02D-06 5.66D-04. 36 vectors produced by pass 4 Test12= 4.92D-15 1.11D-09 XBig12= 7.12D-10 2.73D-06. 3 vectors produced by pass 5 Test12= 4.92D-15 1.11D-09 XBig12= 1.70D-14 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 387 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 147.747 -5.911 105.629 -2.910 2.081 95.695 233.386 -15.186 162.003 -16.871 3.064 156.997 (Enter /mnt/data/applications/G09/g09/l716.exe) PT896.200S Wed Aug 9 20:44:30 2017 -18.74999 -9.94059 -9.91306 -9.89558 -9.89550 -9.89437 -9.88506 -9.88067 -9.88064 -9.87896 -9.87769 -0.91423 -0.78705 -0.71680 -0.66081 -0.63627 -0.61524 -0.61209 -0.59381 -0.50648 -0.47954 -0.45399 -0.44149 -0.41680 -0.40864 -0.38194 -0.37840 -0.37078 -0.36588 -0.35440 -0.33984 -0.33328 -0.32794 -0.32524 -0.31455 -0.30786 -0.29887 -0.27608 -0.26935 -0.25739 -0.23108 -0.20847 -0.17479 0.00132 0.03999 0.07906 0.09187 0.09581 0.10766 0.11213 0.11619 0.12345 0.13044 0.13685 0.13865 0.14585 0.15547 0.15563 0.16873 0.17319 0.18668 0.18920 0.19760 0.20560 0.21179 0.21624 0.22214 0.22344 0.23699 0.24393 0.24717 0.25877 0.26394 0.27315 0.28700 0.30333 0.30866 0.31804 0.32735 0.34254 0.34670 0.34936 0.37305 0.38034 0.38362 0.39469 0.41111 0.41604 0.43619 0.44765 0.47127 0.48510 0.49014 0.51119 0.52897 0.53478 0.55879 0.56406 0.57895 0.63470 0.65640 0.66180 0.68098 0.70138 0.75178 0.80864 0.85407 0.87335 0.87968 0.89473 0.95368 0.95545 0.97497 0.99578 1.01187 1.03539 1.05479 1.06025 1.06511 1.09179 1.11434 1.12632 1.13653 1.14761 1.16040 1.18014 1.18485 1.19715 1.24778 1.29540 1.33221 1.35176 1.37808 1.45041 1.67774 22.38068 22.49498 22.56227 22.61396 22.63701 22.65306 22.66339 22.67922 22.68615 22.78077 41.49412 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 28 29 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 H H -0.444493 0.305720 -0.168147 -0.277016 -0.744270 -0.741712 -0.389984 -0.258457 0.356429 -0.792750 -0.795374 0.243655 0.215211 0.206659 0.218146 0.209946 0.216220 0.212974 0.209971 0.191807 0.180985 0.190096 0.337135 0.212444 0.215578 0.226065 0.220559 0.215187 0.227416 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 -0.107358 0.305720 0.075508 -0.061805 -0.109519 -0.102547 -0.017191 -0.068362 0.356429 -0.138663 -0.132212 0.00000 5.99333102e-01 -2.22237632e-01 4.15598275e-01 1.47746520e+02 -5.91096623e+00 1.05629420e+02 -2.91007741e+00 2.08126095e+00 9.56949665e+01 -11.8318 0.0005 0.0005 0.0006 6.1842 15.9020 22.3559 63.2105 75.6807 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 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|A|A|A|A|A|A 21.1173 63.1635 75.6742 100.9468 117.5422 146.1724 165.2211 173.7043 201.2349 214.9024 260.1231 279.6448 309.7472 313.1082 331.0434 374.5010 414.7639 444.8185 459.5056 510.7661 544.2944 671.6833 803.1196 820.6889 864.9874 885.1233 946.3762 949.5186 950.9103 961.5988 968.6837 994.9545 1005.4234 1036.4075 1051.3769 1079.0120 1085.5725 1103.8320 1126.1558 1171.4307 1186.8247 1214.5482 1231.4951 1261.3528 1289.3654 1320.0357 1365.4035 1381.9541 1387.2655 1394.1870 1398.7439 1402.1499 1442.3110 1454.3162 1464.5613 1465.4015 1467.2922 1470.9138 1472.1399 1476.7553 1483.2583 1488.1263 1689.7129 2925.7189 2952.5029 2960.8163 2964.1648 2970.2419 2981.1833 3021.9222 3026.9662 3048.0748 3053.3332 3071.5650 3073.4225 3078.8175 3084.4464 3091.6378 3099.5674 3108.6787 3551.3996 3.1073 3.1234 2.4027 1.1877 2.6410 2.3120 1.2239 1.1721 1.5808 1.3366 1.3284 1.9823 2.6515 2.8259 2.6217 2.3132 2.7118 2.7843 2.5786 2.7541 2.8295 3.4199 2.7933 3.5386 1.4100 2.5251 1.6047 1.7409 1.7225 1.6874 1.7341 1.2459 1.5356 1.4197 1.5411 1.6529 1.6206 1.9886 1.8652 2.3802 1.4848 1.2636 1.8289 1.8422 1.5533 1.6098 1.4962 1.3330 1.2921 1.3469 1.2642 1.2841 1.9585 1.0509 1.0615 1.0515 1.0518 1.0469 1.0764 1.0898 1.0472 1.2113 6.4686 1.0573 1.0372 1.0388 1.0373 1.0367 1.1027 1.0968 1.0965 1.0985 1.0984 1.0982 1.0968 1.0931 1.0940 1.0952 1.0899 1.0865 1.0664 0.0008 0.0073 0.0081 0.0071 0.0215 0.0291 0.0197 0.0208 0.0377 0.0364 0.0530 0.0913 0.1499 0.1632 0.1693 0.1911 0.2749 0.3246 0.3208 0.4233 0.4939 0.9091 1.0615 1.4042 0.6216 1.1656 0.8468 0.9248 0.9177 0.9193 0.9587 0.7267 0.9146 0.8985 1.0037 1.1338 1.1252 1.4276 1.3937 1.9244 1.2322 1.0983 1.6342 1.7269 1.5214 1.6527 1.6435 1.4999 1.4651 1.5425 1.4573 1.4874 2.4005 1.3096 1.3415 1.3304 1.3342 1.3346 1.3744 1.4002 1.3574 1.5804 10.8814 5.3321 5.3269 5.3654 5.3700 5.3889 5.7741 5.9014 5.9195 6.0133 6.0335 6.1043 6.1039 6.1049 6.1323 6.1679 6.1694 6.1863 7.9241 0.4905 2.2990 2.6922 0.0415 2.4082 1.3093 1.3502 1.7536 8.0189 1.3960 94.7856 34.3668 7.0008 2.3158 5.5213 1.2266 15.0073 1.2629 0.6021 1.6736 6.4046 3.5757 14.8567 0.9347 16.2742 1.6056 5.5950 17.1256 12.1525 29.7338 42.2029 4.6205 2.9750 3.8635 10.9853 2.4583 6.1997 27.2073 31.9225 33.7866 2.7680 19.0747 9.5886 7.2487 1.7202 0.5475 2.5573 15.1638 29.3686 7.8439 15.0190 7.8943 13.0590 1.3926 0.7595 13.6121 4.0160 21.9995 9.6999 1.7740 19.1162 1.0961 0.4690 78.1868 54.7161 73.7891 40.4212 50.7898 59.8956 17.6629 42.0115 12.1932 63.3280 29.9408 12.8744 28.3963 36.3889 24.7581 8.1957 58.3271 3.3821 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 1 1 0.15 -0.01 -0.11 -0.04 0.04 0.03 0.02 0.02 0.00 0.00 0.09 -0.01 -0.07 0.05 0.05 -0.08 0.03 0.06 0.06 -0.01 -0.02 0.01 0.12 -0.03 -0.01 -0.04 0.00 0.00 0.03 -0.02 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