Gaussian 09 GINC-KIMIK2035 CBGUSER 000232916 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 174.08989999999994 0 1 AuxInfo=1/0/N:13,10,12,8,7,6,9,11,5,4,1,3,2/CRV:7.3,8.3,11.1,12.1/rA:26O1OO1ONCCCC3CC3CCHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s1s5s8;s5;s2s3s6;s4s10;s2;s6;s7;s7;s8;s8;s10;s10;s12;s12;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3599.inp" -scrdir="/scratch/" chk=000232916.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 000232916 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 3 4 4 5 5 5 6 6 6 6 7 7 8 8 8 10 10 10 12 12 13 13 13 9 11 13 11 12 23 7 9 10 7 8 11 14 15 16 9 17 18 12 19 20 21 22 24 25 26 1.2129 1.3747 1.4547 1.2072 1.4307 0.9794 1.4844 1.3986 1.4697 1.5545 1.54 1.5177 1.1187 1.1093 1.1155 1.5213 1.1068 1.11 1.5428 1.1174 1.1127 1.1055 1.104 1.0954 1.0948 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 7 7 9 7 7 7 8 8 11 5 5 5 6 6 15 6 6 6 9 9 17 1 1 5 5 5 5 12 12 19 2 2 3 4 4 4 10 10 21 2 2 2 24 24 25 2 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 23 9 10 10 8 11 14 11 14 14 6 15 16 15 16 16 9 17 18 17 18 18 5 8 8 12 19 20 19 20 20 3 6 6 10 21 22 21 22 22 24 25 26 25 26 26 116.6444 110.5266 113.968 121.4795 124.5219 106.413 110.4905 110.1796 112.5 110.005 107.2768 104.6379 110.9119 110.6816 111.3324 111.8566 107.4695 106.7249 111.994 112.6777 110.1805 110.2873 105.026 124.1319 127.6809 108.1871 110.9294 108.6651 110.5189 109.8955 110.0667 106.6618 122.253 109.2754 128.4422 108.8786 103.1447 110.3106 112.4066 112.0449 109.6919 102.4445 109.9471 109.1971 112.0845 112.0472 110.7845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 11 11 11 23 23 23 9 9 9 10 10 10 7 7 10 10 7 7 7 9 9 9 8 8 8 11 11 11 14 14 14 7 7 7 11 11 11 14 14 14 7 7 8 8 14 14 6 6 17 17 18 18 5 5 5 19 19 19 20 20 20 2 2 2 2 2 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 13 13 13 12 12 12 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 3 6 24 25 26 10 21 22 6 15 16 6 15 16 1 8 1 8 12 19 20 12 19 20 5 15 16 5 15 16 5 15 16 9 17 18 9 17 18 9 17 18 2 3 2 3 2 3 1 5 1 5 1 5 4 21 22 4 21 22 4 21 22 -1.275 -179.458 174.2907 54.971 -66.7708 72.0329 -168.3933 -51.3024 2.4168 -117.735 123.0725 -179.506 60.3421 -58.8504 178.9252 -1.1875 0.9155 -179.1972 -86.7816 152.3035 35.5876 91.0857 -29.8292 -146.545 -2.6001 117.2705 -122.4718 119.8091 -120.3203 -0.0626 -121.8235 -1.9529 118.3048 2.0017 -118.6526 123.1958 -119.1295 120.2161 2.0645 121.3391 0.6847 -117.4669 -166.7694 15.1926 -47.9999 133.9621 73.1054 -104.9326 179.2912 -0.591 -58.9011 121.2167 56.5885 -123.2937 178.5743 64.9362 -59.1326 -61.24 -174.8781 61.0531 55.9427 -57.6955 178.2358 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 146 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 27807 LenC2= 4996 LenP2D= 17042. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.80D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00149 0.00229 0.00487 0.00741 0.00833 0.00931 0.01008 0.02005 0.02041 0.03260 0.03975 0.04138 0.04316 0.04921 0.05074 0.05163 0.05212 0.05351 0.05758 0.05878 0.05902 0.08060 0.08179 0.08437 0.09471 0.09967 0.10170 0.10628 0.11818 0.12802 0.13672 0.13943 0.15374 0.16014 0.16074 0.16892 0.19574 0.21930 0.22252 0.23231 0.24307 0.24850 0.25229 0.25781 0.26485 0.27098 0.27723 0.28392 0.29166 0.30897 0.31776 0.31966 0.32052 0.32351 0.32510 0.32641 0.32783 0.32937 0.33102 0.33289 0.34119 0.34276 0.34299 0.34913 0.36794 0.41450 0.43104 0.47097 0.51588 0.81067 0.99675 RFO step: Lambda=-4.61879370D-09. 1 2 0.00120153 0.00000082 0.00000267 0.00000257 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 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 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 2.38911 2.63295 2.80630 2.36522 2.77407 1.87178 2.78976 2.62784 2.76844 2.93988 2.94504 2.89609 2.08737 2.09444 2.08712 2.90335 2.08893 2.07881 2.92726 2.09147 2.08924 2.08439 2.09617 2.07602 2.08390 2.08359 2.02225 1.90456 1.99091 2.15417 2.13701 1.82352 1.93621 1.94528 1.96701 1.93450 1.85938 1.80729 1.94494 1.93277 1.93781 1.94011 1.90025 1.82710 1.94514 1.97922 1.89919 1.93690 1.87569 2.18543 2.21865 1.87907 1.96810 1.86635 1.91644 1.90797 1.90787 1.89553 2.14726 1.92578 2.20978 1.93939 1.82169 1.94981 1.93687 1.91419 1.90013 1.82776 1.92267 1.92183 1.94241 1.94145 1.90677 -0.00450 -3.11879 3.13212 1.04185 -1.06235 1.18687 -3.00755 -0.95713 0.27670 -1.80752 2.35763 -2.91406 1.28491 -0.83313 3.10156 -0.03126 0.00858 -3.12423 -1.42896 2.75661 0.70316 1.65944 -0.43818 -2.49162 -0.39607 1.69303 -2.47195 1.72811 -2.46597 -0.34777 -2.48616 -0.39706 1.72115 0.38403 -1.66609 2.49775 -1.71973 2.51333 0.39399 2.48135 0.43123 -1.68811 -3.00890 0.16120 -0.97105 2.19905 1.15414 -1.95894 2.92181 -0.22878 -1.28004 1.85255 0.78036 -2.37023 3.09993 1.08121 -1.01886 -1.10972 -3.12844 1.05467 0.96299 -1.05573 3.12738 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00003 0.00001 -0.00002 0.00000 0.00001 0.00003 -0.00002 -0.00005 -0.00009 0.00002 0.00003 0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00006 0.00006 -0.00001 -0.00010 -0.00002 -0.00001 0.00012 0.00007 -0.00005 -0.00011 0.00005 0.00005 -0.00002 0.00001 0.00001 -0.00009 -0.00003 0.00000 -0.00003 0.00008 0.00006 0.00000 0.00006 -0.00006 -0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00004 -0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00014 0.00032 0.00040 0.00042 0.00042 -0.00043 -0.00042 -0.00043 0.00055 0.00061 0.00053 0.00029 0.00035 0.00027 -0.00011 -0.00011 0.00015 0.00015 -0.00030 -0.00028 -0.00027 -0.00059 -0.00056 -0.00056 -0.00076 -0.00078 -0.00077 -0.00069 -0.00071 -0.00070 -0.00077 -0.00079 -0.00078 0.00071 0.00080 0.00075 0.00074 0.00083 0.00078 0.00067 0.00076 0.00071 0.00125 0.00145 0.00119 0.00138 0.00131 0.00150 -0.00039 -0.00039 -0.00048 -0.00048 -0.00038 -0.00038 0.00009 0.00008 0.00011 0.00007 0.00005 0.00009 0.00006 0.00005 0.00008 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00003 0.00027 0.00029 0.00028 0.00010 0.00008 0.00010 -0.00002 -0.00002 0.00000 -0.00006 -0.00007 -0.00005 -0.00002 -0.00002 0.00002 0.00003 -0.00004 -0.00005 -0.00005 -0.00009 -0.00010 -0.00010 0.00004 0.00003 0.00004 0.00007 0.00005 0.00007 0.00004 0.00002 0.00004 -0.00005 -0.00006 -0.00005 -0.00007 -0.00007 -0.00006 -0.00005 -0.00006 -0.00005 0.00021 0.00020 0.00023 0.00022 0.00022 0.00022 0.00005 0.00005 0.00006 0.00006 0.00005 0.00005 0.00002 0.00002 0.00001 0.00003 0.00003 0.00002 0.00005 0.00005 0.00004 0.00000 0.00002 -0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00002 0.00000 -0.00002 -0.00007 0.00002 0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00005 0.00006 -0.00002 -0.00007 -0.00003 -0.00002 0.00013 0.00006 -0.00006 -0.00010 0.00002 0.00005 0.00000 0.00002 0.00000 -0.00008 -0.00002 -0.00001 -0.00003 0.00009 0.00005 0.00000 0.00004 -0.00004 -0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00000 -0.00003 0.00002 0.00000 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00011 0.00029 0.00067 0.00070 0.00070 -0.00034 -0.00034 -0.00033 0.00054 0.00059 0.00053 0.00023 0.00028 0.00022 -0.00013 -0.00013 0.00017 0.00018 -0.00035 -0.00032 -0.00032 -0.00068 -0.00066 -0.00066 -0.00072 -0.00075 -0.00073 -0.00062 -0.00066 -0.00064 -0.00073 -0.00076 -0.00074 0.00066 0.00074 0.00070 0.00067 0.00075 0.00071 0.00062 0.00071 0.00067 0.00145 0.00164 0.00143 0.00161 0.00153 0.00172 -0.00034 -0.00035 -0.00041 -0.00042 -0.00033 -0.00033 0.00011 0.00009 0.00012 0.00010 0.00008 0.00010 0.00011 0.00010 0.00012 2.38911 2.63297 2.80627 2.36522 2.77406 1.87178 2.78977 2.62787 2.76843 2.93986 2.94497 2.89611 2.08739 2.09445 2.08711 2.90337 2.08894 2.07879 2.92727 2.09148 2.08923 2.08439 2.09617 2.07602 2.08391 2.08358 2.02225 1.90457 1.99086 2.15423 2.13699 1.82345 1.93618 1.94526 1.96714 1.93455 1.85932 1.80718 1.94496 1.93282 1.93781 1.94013 1.90026 1.82702 1.94512 1.97921 1.89916 1.93698 1.87573 2.18543 2.21869 1.87903 1.96808 1.86636 1.91643 1.90795 1.90790 1.89553 2.14724 1.92580 2.20978 1.93942 1.82169 1.94981 1.93685 1.91417 1.90014 1.82776 1.92266 1.92186 1.94238 1.94146 1.90676 -0.00439 -3.11850 3.13279 1.04255 -1.06165 1.18654 -3.00788 -0.95746 0.27723 -1.80693 2.35816 -2.91383 1.28519 -0.83291 3.10143 -0.03138 0.00875 -3.12405 -1.42931 2.75628 0.70284 1.65876 -0.43884 -2.49228 -0.39679 1.69228 -2.47268 1.72749 -2.46663 -0.34841 -2.48689 -0.39782 1.72040 0.38469 -1.66535 2.49846 -1.71906 2.51409 0.39471 2.48197 0.43194 -1.68744 -3.00745 0.16284 -0.96963 2.20067 1.15568 -1.95722 2.92147 -0.22912 -1.28046 1.85213 0.78003 -2.37056 3.10004 1.08131 -1.01875 -1.10962 -3.12836 1.05477 0.96310 -1.05563 3.12750 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.005343 0.001202 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.059327e-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 1 2 2 3 4 4 5 5 5 6 6 6 6 7 7 8 8 8 10 10 10 12 12 13 13 13 9 11 13 11 12 23 7 9 10 7 8 11 14 15 16 9 17 18 12 19 20 21 22 24 25 26 1.2643 1.3933 1.485 1.2516 1.468 0.9905 1.4763 1.3906 1.465 1.5557 1.5584 1.5325 1.1046 1.1083 1.1045 1.5364 1.1054 1.1001 1.549 1.1068 1.1056 1.103 1.1092 1.0986 1.1028 1.1026 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 12 7 7 9 7 7 7 8 8 11 5 5 5 6 6 15 6 6 6 9 9 17 1 1 5 5 5 5 12 12 19 2 2 3 4 4 4 10 10 21 2 2 2 24 24 25 2 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 23 9 10 10 8 11 14 11 14 14 6 15 16 15 16 16 9 17 18 17 18 18 5 8 8 12 19 20 19 20 20 3 6 6 10 21 22 21 22 22 24 25 26 25 26 26 115.8665 109.1235 114.071 123.425 122.4415 104.4803 110.9367 111.4564 112.7012 110.8384 106.5346 103.5499 111.4368 110.7397 111.0282 111.1601 108.8765 104.685 111.4483 113.4008 108.8157 110.976 107.469 125.216 127.1191 107.6627 112.7636 106.934 109.8039 109.3186 109.313 108.6059 123.0291 110.3388 126.6112 111.1189 104.3749 111.7159 110.9743 109.6749 108.8697 104.7228 110.1608 110.1128 111.2918 111.2369 109.2498 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 11 11 11 23 23 23 9 9 9 10 10 10 7 7 10 10 7 7 7 9 9 9 8 8 8 11 11 11 14 14 14 7 7 7 11 11 11 14 14 14 7 7 8 8 14 14 6 6 17 17 18 18 5 5 5 19 19 19 20 20 2 2 2 2 2 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 13 13 13 12 12 12 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 12 12 12 12 12 12 12 12 3 6 24 25 26 10 21 22 6 15 16 6 15 16 1 8 1 8 12 19 20 12 19 20 5 15 16 5 15 16 5 15 16 9 17 18 9 17 18 9 17 18 2 3 2 3 2 3 1 5 1 5 1 5 4 21 22 4 21 22 4 21 -0.2579 -178.6937 179.4574 59.6935 -60.8682 68.0028 -172.3199 -54.8394 15.8535 -103.5632 135.0821 -166.9634 73.62 -47.7347 177.7061 -1.7908 0.4918 -179.0051 -81.8736 157.9419 40.2884 95.0787 -25.1059 -142.7594 -22.6932 97.0035 -141.6325 99.0134 -141.2899 -19.9258 -142.4464 -22.7497 98.6144 22.0033 -95.46 143.1106 -98.5332 144.0035 22.5742 142.1711 24.7078 -96.7215 -172.3974 9.2363 -55.6372 125.9965 66.1275 -112.2388 167.4074 -13.108 -73.3411 106.1435 44.7112 -135.8042 177.6131 61.949 -58.3765 -63.5825 -179.2467 60.4279 55.1752 -60.4889 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 174.08989999999994 AuxInfo=1/0/N:13,10,12,8,7,6,9,11,5,4,1,3,2/CRV:7.3,8.3,11.1,12.1/rA:26O1OO1ONCCCC3CC3CCHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s1s5s8;s5;s2s3s6;s4s10;s2;s6;s7;s7;s8;s8;s10;s10;s12;s12;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.063594 0.000000 5.437101 2.262385 0.000000 4.680784 8.136089 7.250946 0.000000 2.308856 4.455600 3.962131 3.719826 0.000000 3.640028 2.360239 2.457456 5.923889 2.405452 0.000000 3.572770 3.716432 2.875212 4.594179 1.484367 1.554539 0.000000 2.457893 2.792020 3.598893 5.916777 2.366078 1.540013 2.478130 0.000000 1.212933 4.114068 4.334683 4.626080 1.398557 2.456474 2.417837 1.521263 0.000000 2.919446 5.854930 5.051152 2.419810 1.469713 3.820734 2.577175 3.791958 2.538854 0.000000 4.660302 1.374691 1.207209 7.045889 3.488564 1.517721 2.524255 2.542442 3.553034 4.801225 0.000000 3.616790 6.839452 6.148315 1.430715 2.481963 4.582324 3.360275 4.565390 3.373781 1.542773 5.805161 0.000000 6.300112 1.454708 2.685979 9.357693 5.702438 3.722842 4.920161 4.177956 5.413175 7.024958 2.408227 8.121240 0.000000 4.355559 2.706769 3.052599 6.369062 3.180795 1.118706 2.206338 2.191325 3.223772 4.528330 2.136230 4.986812 4.053767 0.000000 4.239124 4.450163 3.579207 4.392119 2.146906 2.213962 1.109257 3.221196 3.151858 2.893113 3.281592 3.174387 5.669598 2.344304 0.000000 4.277745 3.872410 2.385450 4.909234 2.148765 2.225310 1.115477 3.268053 3.187944 2.882210 2.530768 3.891786 4.826000 2.958848 1.793778 0.000000 2.822061 3.282062 4.448435 6.343197 3.122385 2.207585 3.236464 1.106828 2.168189 4.474584 3.300869 4.949775 4.686458 2.337407 3.711570 4.166984 0.000000 2.813234 2.413471 3.610931 6.742031 3.139436 2.218515 3.277130 1.109986 2.171927 4.497138 2.577012 5.459562 3.610540 2.944959 4.161627 3.822159 1.759023 0.000000 2.620275 6.285428 5.643255 2.694568 2.111829 4.475758 3.445165 4.120704 2.682528 1.117407 5.363114 2.191359 7.401677 5.289243 3.931108 3.692117 4.812473 4.637055 0.000000 3.889867 6.086207 4.873285 2.653353 2.131783 4.165285 2.735929 4.450094 3.384098 1.112672 4.894688 2.190015 7.120506 4.904432 3.016588 2.611801 5.252624 5.081988 1.788744 0.000000 4.355179 6.817476 6.001733 1.997076 2.817115 4.481049 3.202471 4.775983 3.861737 2.214122 5.713214 1.105453 8.099960 4.690962 2.666381 3.734210 5.103293 5.764681 3.127903 2.549207 0.000000 3.223734 6.952135 6.614026 2.088640 2.766102 4.725824 3.793495 4.417132 3.214351 2.208541 6.081627 1.104042 8.308561 5.042550 3.637936 4.536102 4.587506 5.327223 2.563961 3.122190 1.806498 0.000000 4.548271 8.494893 7.731378 0.979416 4.041554 6.372826 5.135448 6.152328 4.739041 2.704482 7.480736 1.997220 9.707147 6.902399 5.090572 5.460575 6.574621 6.887005 2.563572 3.066405 2.835017 2.319494 0.000000 6.692959 2.000706 3.729439 10.097247 6.392551 4.352720 5.705118 4.561514 5.905265 7.772650 3.254658 8.811785 1.095392 4.549408 6.425887 5.752942 4.862321 3.892271 8.100511 7.977746 8.817236 8.884372 10.409889 0.000000 7.046628 2.097952 2.604535 9.673723 6.137398 4.060182 5.134080 4.838490 6.056014 7.415784 2.663396 8.458909 1.094797 4.236526 5.747022 4.921830 5.342419 4.455273 7.911733 7.393684 8.308877 8.736084 10.112864 1.816652 0.000000 6.247429 2.088334 2.766426 9.325280 5.721859 4.100515 5.095444 4.426221 5.450755 6.935265 2.736134 8.176923 1.094487 4.671327 5.974760 4.848273 5.104598 3.722952 7.190474 6.960004 8.261924 8.422115 9.605961 1.815996 1.801911 0.000000 1.8652247 0.3552663 0.3170541 -10.03854 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1.02899 1.04831 1.06866 1.07992 1.08417 1.10937 1.13880 1.14212 1.19422 1.22495 1.30063 1.31596 1.41809 1.48382 1.61915 1.64368 1.67779 1.70998 22.36997 22.43587 22.47553 22.49717 22.55912 22.60871 22.62130 22.67105 31.48996 41.48108 41.49155 41.53383 41.56301 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V -18.81519 -18.77581 -18.76023 -18.73170 -14.02839 -10.03854 -9.99432 -9.95739 -9.94667 -9.94596 -9.94209 -9.93784 -9.91441 -1.04412 -0.97112 -0.96175 -0.94297 -0.86795 -0.75846 -0.69203 -0.66183 -0.66121 -0.59413 -0.57494 -0.51905 -0.49248 -0.48455 -0.46616 -0.45411 -0.44140 -0.42684 -0.42274 -0.40712 -0.39710 -0.38573 -0.38238 -0.38048 -0.35998 -0.35603 -0.34068 -0.33811 -0.32396 -0.31671 -0.30580 -0.27690 -0.27207 -0.24564 -0.23198 -0.20626 -0.19976 -0.05091 -0.01029 0.03203 0.04283 0.06238 0.07541 0.08873 0.09800 0.10092 0.10939 0.11992 0.13408 0.13833 0.14433 0.15753 0.16328 0.16726 0.17124 0.17995 0.19228 0.19679 0.20710 0.21162 0.22321 0.22707 0.23572 0.24368 0.24880 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98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13241 0.85928 0.96930 0.82916 1.19357 1.16347 1.06428 0.34999 0.30209 0.36032 1.13234 0.85933 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0.24080 0.50291 0.22968 0.50504 0.26002 0.50852 0.26257 0.51692 0.26748 0.51642 0.26172 0.49364 0.16425 0.51459 0.24959 0.51277 0.24411 0.51400 0.24498 -2.9413 -0.3536 1.1701 3.1852 -70.3866 -90.6420 -73.4658 -1.5644 -2.3464 -0.9543 7.7781 -12.4772 4.6990 -1.5644 -2.3464 -0.9543 -95.2916 13.8065 -8.3634 -26.4037 58.6734 -33.0720 -1.5723 7.9650 6.5241 11.3119 -3074.3534 -684.0746 -209.2338 288.9566 -127.2941 37.2200 0.2086 -38.4442 -6.2153 -803.0279 -583.6767 -135.2382 -10.2959 -14.9283 17.8999 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 0 174.08989999999994 AuxInfo=1/0/N:13,10,12,8,7,6,9,11,5,4,1,3,2/CRV:7.3,8.3,11.1,12.1/rA:26O1OO1ONCCCC3CC3CCHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s1s5s8;s5;s2s3s6;s4s10;s2;s6;s7;s7;s8;s8;s10;s10;s12;s12;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.950093 0.000000 5.058142 2.325700 0.000000 4.763535 8.102618 6.862102 0.000000 2.357909 4.351982 3.609350 3.793632 0.000000 3.676297 2.402975 2.490615 6.039557 2.382400 0.000000 3.615787 3.768291 2.876720 4.657370 1.476275 1.555718 0.000000 2.510618 2.916974 3.615410 5.995773 2.364470 1.558447 2.462010 0.000000 1.264260 4.034322 4.023996 4.691946 1.390595 2.450146 2.405778 1.536387 0.000000 2.912656 5.667766 4.545537 2.488597 1.464995 3.794221 2.590032 3.778193 2.503126 0.000000 4.442590 1.393295 1.251622 6.908261 3.278863 1.532543 2.544185 2.573117 3.358522 4.515919 0.000000 3.684443 6.838165 5.824657 1.467977 2.510356 4.681198 3.367669 4.607666 3.407687 1.549041 5.692608 0.000000 6.082868 1.485028 2.738466 9.177563 5.534969 3.783458 4.980706 4.320484 5.276984 6.716297 2.439664 8.012496 0.000000 4.545855 2.672579 3.108277 6.722557 3.282073 1.104586 2.213041 2.207627 3.343323 4.663731 2.128929 5.326384 4.053438 0.000000 4.196659 4.551790 3.801627 4.585112 2.145640 2.210446 1.108331 3.036105 3.047296 3.012468 3.418366 3.268617 5.829606 2.392316 0.000000 4.374637 3.945736 2.392692 4.818841 2.134010 2.209200 1.104459 3.357028 3.234709 2.831139 2.568616 3.753251 4.911829 2.827937 1.800082 0.000000 2.925730 3.651963 4.561599 6.283815 2.996666 2.215979 3.025343 1.105413 2.162854 4.341460 3.454649 4.844289 5.104498 2.396518 3.233295 4.052055 0.000000 2.802235 2.516130 3.744682 6.850046 3.208553 2.236216 3.377255 1.100059 2.186473 4.547041 2.659632 5.523436 3.775633 2.834227 4.070792 4.111781 1.778241 0.000000 2.514689 5.969827 5.002393 2.768939 2.077416 4.377566 3.438034 4.050504 2.581805 1.106760 4.958702 2.181461 6.934212 5.343307 3.992393 3.698110 4.665245 4.623841 0.000000 3.856338 5.818581 4.279664 2.702438 2.113293 4.097295 2.771644 4.426390 3.329858 1.105579 4.549058 2.180512 6.710664 4.959846 3.251870 2.561758 5.105951 5.150874 1.796670 0.000000 4.413333 6.877225 5.791030 2.043421 2.807271 4.587113 3.167451 4.792315 3.872010 2.199853 5.673084 1.103011 8.084463 5.048786 2.754288 3.499156 4.939644 5.807501 3.104663 2.534664 0.000000 3.287212 6.986197 6.326392 2.142516 2.762803 4.821905 3.749927 4.428617 3.231395 2.187916 5.988143 1.109246 8.251067 5.410751 3.588725 4.386520 4.466109 5.325729 2.518519 3.097504 1.799574 0.000000 4.588334 8.370619 7.223709 0.990504 4.085603 6.438910 5.172802 6.200047 4.771816 2.734244 7.249424 2.022066 9.408200 7.209964 5.240341 5.377740 6.519709 6.951960 2.602729 3.067198 2.875587 2.383230 0.000000 6.569262 2.059470 3.801951 10.027832 6.307209 4.460012 5.805635 4.765188 5.858148 7.554094 3.315346 8.812941 1.098580 4.601976 6.599549 5.865089 5.410306 4.053374 7.718182 7.647419 8.907755 8.948302 10.224097 0.000000 6.855896 2.133122 2.716019 9.499046 5.970579 4.131159 5.195318 4.983517 5.933909 7.104604 2.729303 8.365499 1.102754 4.253505 5.966514 4.950274 5.739592 4.617140 7.444900 6.961523 8.317918 8.707567 9.817662 1.817348 0.000000 5.901941 2.132390 2.734237 8.968758 5.478678 4.149435 5.148061 4.555881 5.231517 6.504634 2.736945 7.912837 1.102586 4.663099 6.119006 4.987708 5.477169 3.963034 6.586698 6.440178 8.102662 8.199297 9.114143 1.816614 1.798190 0.000000 1.7027028 0.3669464 0.3336937 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= 152 152 152 152 152 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 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= 5460 NPrTT= 27807 LenC2= 5012 LenP2D= 17070. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 3.04D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 152 152 152 152 152 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -667.182921419276 -667.066752128360 0.116169290915 -667.380556487404 -0.313804359044 -667.403215666280 -0.022659178876 -667.467697220330 -0.064481554050 -667.471573390105 -0.003876169775 -667.471772609614 -0.000199219509 -667.471824072791 -0.000051463176 -667.471828840337 -0.000004767546 -667.471800240756 0.000028599581 -667.471800331344 -0.000000090587 -667.471800481026 -0.000000149683 -667.471800502752 -0.000000021726 -667.471800518170 -0.000000015417 -667.471800518498 -0.000000000329 -667.471800518515 -0.000000000017 -667.471800518512 0.000000000003 -667.471800519 17 6.649984542657e+02 -3.210108112249e+03 1.053905643970e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 939524096 MDV= 864442234 LenX= 864442234 LenY= 864417457 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.15720766e+00 -1.39135885e-01 4.60348492e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.040126848 0.060403610 -0.021166270 0.002463706 0.014971269 0.010436829 -0.005183181 -0.058164795 -0.037079636 0.022451805 -0.014987378 -0.003708617 -0.011224201 -0.008698421 0.000771043 0.001476226 -0.007288670 0.006302086 0.009293440 -0.004113308 -0.003056853 -0.007802222 0.012268548 0.003393587 -0.025823986 -0.057266329 0.015538146 -0.006877642 0.007762595 -0.000490541 0.009057729 0.042166378 0.033916572 -0.005013188 -0.002579018 0.001767494 -0.005294395 0.005004498 0.002049743 0.000323261 0.000407195 -0.008771032 -0.000009632 0.000506128 -0.001071976 -0.000292527 0.004072960 0.004299348 0.002359515 -0.000716004 -0.001791407 0.004031075 -0.002685601 0.001765362 -0.002307555 -0.001619766 0.006154941 -0.000501615 0.002836635 0.004487433 -0.005336697 0.003671021 -0.000216236 -0.006233234 0.003539546 0.001635516 0.003906766 0.005761020 -0.005032519 -0.006235119 -0.000051356 -0.003042799 -0.004293041 -0.004240729 -0.001088232 -0.003062136 -0.000960029 -0.006001979 0.060403610 0.016064765 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -667.484164999367 -667.484196860299 -0.000031860932 -667.484196767330 0.000000092969 -667.484197080369 -0.000000313040 -667.484197094174 -0.000000013805 -667.484197099928 -0.000000005754 -667.484197100309 -0.000000000381 -667.484197100310 -0.000000000002 -667.484197100334 -0.000000000024 -667.484197100 9 6.644552843597e+02 -3.206551071919e+03 1.052472311004e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 939524096 MDV= 864442234 LenX= 864442234 LenY= 864417457 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V -18.822259 -18.776499 -18.764519 -18.732779 -14.036785 -10.042906 -9.997785 -9.961662 -9.950579 -9.949053 -9.947174 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5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13252 0.85920 0.97302 0.85364 1.17310 1.14244 1.06364 0.37855 0.32688 0.36004 1.13241 0.85928 0.95265 0.88924 1.02082 1.20091 1.19261 0.20651 0.40261 0.40823 1.13254 0.85915 0.97768 0.85357 1.25594 1.05451 1.06456 0.43703 0.28494 0.31169 1.13237 0.85949 0.94838 0.90627 1.11444 1.16243 1.15541 0.37484 0.40902 0.37202 1.15921 0.83109 0.82459 0.66978 1.01494 0.96577 1.09797 0.19896 0.05872 0.31498 1.17429 0.81403 0.72367 0.62616 0.86247 0.86773 0.90728 0.05045 0.02230 0.16857 1.17431 0.81425 0.73129 0.65205 0.82926 0.89639 0.91227 0.08916 0.12665 0.17651 1.17424 0.81416 0.72400 0.67310 0.89088 0.86839 0.92581 0.15523 0.10295 0.20885 1.17457 0.81417 0.79120 0.23964 0.85802 0.83648 0.78275 0.11044 0.06282 0.14622 1.17431 0.81424 0.73673 0.61969 0.79782 0.95681 0.89015 0.05105 0.18606 0.14007 1.17468 0.81393 0.80771 0.25416 0.82382 0.78594 0.81525 0.06478 0.11550 0.11917 1.17443 0.81429 0.74691 0.59481 0.75864 0.94628 0.87239 0.05890 0.22705 0.12333 1.17437 0.81433 0.75226 0.67412 0.78204 0.97772 0.86846 0.11785 0.19556 0.14329 0.51012 0.22212 0.51508 0.25706 0.50819 0.22519 0.50826 0.24320 0.50634 0.21820 0.50800 0.25166 0.51123 0.25423 0.51768 0.26571 0.51361 0.26989 0.48932 0.17001 0.51268 0.25013 0.50960 0.24667 0.50965 0.24373 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O N C C C C C C C C H H H H H H H H H H H H H -0.263030 -0.265262 -0.231595 -0.434665 -0.136019 -0.216943 -0.402150 -0.537606 0.183694 -0.366934 0.225083 -0.317041 -0.499987 0.267758 0.227863 0.266627 0.248543 0.275456 0.240348 0.234545 0.216617 0.216495 0.340667 0.237188 0.243734 0.246614 0.00000 -1.28965550e+00 -2.31018246e-01 7.10226815e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2780 -0.5872 1.8052 3.7880 -71.2385 -90.4080 -72.3340 -0.0037 -0.5849 -1.1407 6.7550 -12.4145 5.6594 -0.0037 -0.5849 -1.1407 -113.7665 11.6625 -6.0198 -29.1756 52.1307 -40.8814 1.4506 7.8971 10.9060 8.4437 -3013.0421 -671.6723 -283.3253 318.0742 -68.5235 70.6358 -9.5189 -34.5322 -16.5871 -758.8982 -534.2394 -151.9812 -27.4706 -0.6880 20.8731 0 -667.4841971 7.101E-9 9.004E-6 5.0221986,-9.2298601,4.2076614,-0.0027821,-0.4348621,-0.8480721 C01 [X(C8H13N1O4)] -1.2896555 -0.2310182 0.7102268 @ 0.000002020 0.000002295 -0.000025724 -0.000008424 0.000005337 -0.000001512 -0.000009127 -0.000002596 0.000017064 -0.000001646 -0.000001257 0.000007377 -0.000006717 0.000002171 -0.000004218 0.000000481 0.000013091 -0.000012123 0.000004505 0.000009830 0.000014898 0.000004390 0.000006666 -0.000007057 0.000000290 -0.000010820 -0.000009512 -0.000000614 -0.000006511 -0.000000124 0.000015648 -0.000015753 -0.000005643 0.000003734 0.000002893 0.000000147 0.000007227 -0.000004910 0.000005166 0.000000375 0.000016299 0.000004802 0.000002480 0.000015254 0.000011123 -0.000001607 0.000000959 0.000019010 0.000002379 0.000017535 -0.000017874 -0.000004082 0.000000260 -0.000012117 -0.000003348 -0.000013582 -0.000004453 -0.000001947 -0.000010522 0.000011924 0.000000397 0.000009563 0.000009347 0.000000302 0.000006466 -0.000007466 -0.000000433 -0.000010778 -0.000002514 -0.000000762 -0.000005909 -0.000004640 -0.000003308 -0.000005627 0.000012954 -0.000002212 -0.000020355 0.000001164 174.08989999999994 AuxInfo=1/0/N:13,10,12,8,7,6,9,11,5,4,1,3,2/CRV:7.3,8.3,11.1,12.1/rA:26O1OO1ONCCCC3CC3CCHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s1s5s8;s5;s2s3s6;s4s10;s2;s6;s7;s7;s8;s8;s10;s10;s12;s12;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000232916 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H13NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.08989999999994 0 1 AuxInfo=1/0/N:13,10,12,8,7,6,9,11,5,4,1,3,2/CRV:7.3,8.3,11.1,12.1/rA:26O1OO1ONCCCC3CC3CCHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s1s5s8;s5;s2s3s6;s4s10;s2;s6;s7;s7;s8;s8;s10;s10;s12;s12;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4540.inp" -scrdir="/scratch/" chk=000232916-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 000232916 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000046 0.076843 0.032060 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.793856e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 822.1392767312 156 364 156 50 50 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.08989999999994 AuxInfo=1/0/N:13,10,12,8,7,6,9,11,5,4,1,3,2/CRV:7.3,8.3,11.1,12.1/rA:26O1OO1ONCCCC3CC3CCHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s1s5s8;s5;s2s3s6;s4s10;s2;s6;s7;s7;s8;s8;s10;s10;s12;s12;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.950093 0.000000 5.058142 2.325700 0.000000 4.763534 8.102617 6.862102 0.000000 2.357909 4.351982 3.609351 3.793632 0.000000 3.676297 2.402974 2.490614 6.039557 2.382401 0.000000 3.615787 3.768291 2.876720 4.657369 1.476275 1.555719 0.000000 2.510618 2.916974 3.615410 5.995773 2.364470 1.558447 2.462011 0.000000 1.264260 4.034322 4.023996 4.691946 1.390595 2.450146 2.405779 1.536386 0.000000 2.912657 5.667766 4.545537 2.488596 1.464995 3.794221 2.590031 3.778192 2.503127 0.000000 4.442590 1.393295 1.251622 6.908261 3.278863 1.532543 2.544185 2.573117 3.358523 4.515920 0.000000 3.684443 6.838164 5.824657 1.467976 2.510355 4.681198 3.367669 4.607666 3.407687 1.549040 5.692609 0.000000 6.082868 1.485030 2.738466 9.177563 5.534969 3.783458 4.980707 4.320484 5.276984 6.716297 2.439664 8.012496 0.000000 4.545855 2.672579 3.108277 6.722556 3.282073 1.104586 2.213041 2.207627 3.343323 4.663731 2.128928 5.326384 4.053439 0.000000 4.196659 4.551790 3.801627 4.585111 2.145640 2.210447 1.108331 3.036105 3.047296 3.012467 3.418366 3.268617 5.829606 2.392316 0.000000 4.374637 3.945735 2.392691 4.818841 2.134010 2.209199 1.104458 3.357027 3.234708 2.831139 2.568616 3.753252 4.911829 2.827937 1.800082 0.000000 2.925729 3.651962 4.561599 6.283815 2.996666 2.215979 3.025343 1.105412 2.162853 4.341459 3.454649 4.844289 5.104499 2.396518 3.233295 4.052055 0.000000 2.802235 2.516129 3.744683 6.850046 3.208554 2.236216 3.377256 1.100060 2.186473 4.547041 2.659633 5.523436 3.775634 2.834228 4.070792 4.111781 1.778241 0.000000 2.514689 5.969827 5.002393 2.768939 2.077416 4.377565 3.438034 4.050503 2.581805 1.106760 4.958703 2.181461 6.934212 5.343307 3.992393 3.698110 4.665244 4.623841 0.000000 3.856338 5.818581 4.279665 2.702438 2.113293 4.097295 2.771643 4.426390 3.329859 1.105578 4.549058 2.180512 6.710664 4.959846 3.251869 2.561758 5.105951 5.150875 1.796671 0.000000 4.413333 6.877225 5.791030 2.043422 2.807271 4.587113 3.167450 4.792314 3.872010 2.199853 5.673084 1.103012 8.084463 5.048785 2.754287 3.499156 4.939643 5.807501 3.104663 2.534664 0.000000 3.287212 6.986197 6.326392 2.142516 2.762803 4.821906 3.749927 4.428617 3.231396 2.187916 5.988144 1.109246 8.251068 5.410751 3.588725 4.386520 4.466109 5.325729 2.518519 3.097504 1.799575 0.000000 4.588334 8.370619 7.223709 0.990503 4.085603 6.438910 5.172802 6.200047 4.771817 2.734245 7.249425 2.022066 9.408201 7.209965 5.240341 5.377741 6.519709 6.951961 2.602730 3.067199 2.875588 2.383230 0.000000 6.569262 2.059470 3.801951 10.027832 6.307209 4.460011 5.805635 4.765188 5.858147 7.554094 3.315346 8.812941 1.098580 4.601976 6.599549 5.865089 5.410306 4.053374 7.718181 7.647419 8.907755 8.948302 10.224098 0.000000 6.855895 2.133123 2.716018 9.499045 5.970578 4.131158 5.195318 4.983516 5.933908 7.104604 2.729302 8.365499 1.102754 4.253504 5.966514 4.950273 5.739591 4.617140 7.444899 6.961523 8.317918 8.707567 9.817663 1.817349 0.000000 5.901941 2.132390 2.734237 8.968758 5.478678 4.149435 5.148061 4.555881 5.231517 6.504635 2.736945 7.912837 1.102586 4.663099 6.119006 4.987708 5.477168 3.963034 6.586698 6.440178 8.102662 8.199297 9.114144 1.816614 1.798190 0.000000 C8H13NO4 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 0 174.08989999999994 AuxInfo=1/0/N:13,10,12,8,7,6,9,11,5,4,1,3,2/CRV:7.3,8.3,11.1,12.1/rA:26O1OO1ONCCCC3CC3CCHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s1s5s8;s5;s2s3s6;s4s10;s2;s6;s7;s7;s8;s8;s10;s10;s12;s12;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7027028 0.3669464 0.3336937 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= 5460 NPrTT= 27807 LenC2= 5012 LenP2D= 17070. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 3.04D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 152 152 152 152 152 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -667.190381345685 -667.261064134376 -0.070682788691 -667.341930768490 -0.080866634114 -666.837602364753 0.504328403737 -667.446261621057 -0.608659256304 -667.471493363972 -0.025231742915 -667.483680285067 -0.012186921095 -667.484005569533 -0.000325284466 -667.484039175719 -0.000033606186 -667.484048364809 -0.000009189091 -667.484176388357 -0.000128023547 -667.484176356204 0.000000032153 -667.484176555465 -0.000000199262 -667.484176622640 -0.000000067174 -667.484176642115 -0.000000019475 -667.484176642527 -0.000000000412 -667.484176642519 0.000000000008 -667.484176642534 -0.000000000014 -667.484176643 18 6.644554524437e+02 -3.206551475256e+03 1.052472569439e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016991. IVT= 93742 IEndB= 93742 NGot= 939524096 MDV= 864441974 LenX= 864441974 LenY= 864417197 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76930989. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 6.54D-15 1.23D-09 XBig12= 1.51D+02 5.50D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 6.54D-15 1.23D-09 XBig12= 9.62D+01 2.10D+00. 78 vectors produced by pass 2 Test12= 6.54D-15 1.23D-09 XBig12= 2.08D-01 5.89D-02. 78 vectors produced by pass 3 Test12= 6.54D-15 1.23D-09 XBig12= 1.07D-04 1.26D-03. 47 vectors produced by pass 4 Test12= 6.54D-15 1.23D-09 XBig12= 9.53D-09 1.00D-05. 3 vectors produced by pass 5 Test12= 6.54D-15 1.23D-09 XBig12= 1.10D-12 1.58D-07. 1 vectors produced by pass 6 Test12= 6.54D-15 1.23D-09 XBig12= 2.99D-16 1.57D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 363 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 123.853 -5.606 100.060 -2.567 -2.141 83.441 164.293 -14.360 202.816 -10.981 -5.599 143.719 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1022.600S 2017-12-15T04:09:23.000+01:00 -18.82226 -18.77649 -18.76452 -18.73277 -14.03678 -10.04290 -9.99778 -9.96166 -9.95058 -9.94905 -9.94716 -9.93704 -9.91991 -1.02375 -0.94780 -0.94537 -0.93064 -0.87185 -0.75863 -0.69029 -0.66551 -0.66162 -0.59715 -0.57581 -0.52040 -0.49247 -0.48409 -0.46101 -0.45358 -0.43921 -0.42393 -0.42146 -0.40933 -0.39431 -0.38366 -0.38263 -0.37766 -0.35716 -0.35374 -0.33856 -0.33408 -0.32509 -0.31786 -0.30775 -0.28120 -0.27213 -0.24297 -0.23305 -0.20616 -0.20162 -0.06224 -0.02156 0.02542 0.03187 0.06390 0.07358 0.08626 0.09692 0.10179 0.10560 0.12258 0.13448 0.13557 0.13835 0.14800 0.15807 0.15929 0.16478 0.17539 0.18513 0.19338 0.20217 0.20963 0.21419 0.21996 0.22792 0.23484 0.24485 0.25244 0.25869 0.27792 0.28568 0.30725 0.31597 0.32553 0.33699 0.35231 0.36167 0.37063 0.37196 0.38505 0.39548 0.40319 0.41598 0.41821 0.46001 0.48864 0.49242 0.51400 0.51687 0.52727 0.54777 0.59686 0.64397 0.64888 0.68853 0.69319 0.72107 0.74582 0.75752 0.77624 0.80026 0.81092 0.81942 0.83284 0.85260 0.85861 0.87037 0.89225 0.91904 0.92450 0.96215 0.97069 1.01697 1.02119 1.03186 1.04741 1.06513 1.08197 1.08705 1.12312 1.13892 1.15587 1.17747 1.20559 1.29530 1.31178 1.40909 1.46052 1.63020 1.63411 1.67737 1.70433 22.36007 22.42931 22.47701 22.49292 22.55320 22.60393 22.62151 22.65401 31.48460 41.47047 41.48583 41.52641 41.56247 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O N C C C C C C C C H H H H H H H H H H H H H -0.263156 -0.265237 -0.231568 -0.434669 -0.136142 -0.216382 -0.402546 -0.537839 0.184019 -0.366836 0.224928 -0.317002 -0.500000 0.267654 0.227973 0.266678 0.248549 0.275458 0.240285 0.234530 0.216603 0.216470 0.340667 0.237186 0.243744 0.246634 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O N C C C C C C C C -0.263156 -0.265237 -0.231568 -0.094002 -0.136142 0.051272 0.092104 -0.013832 0.184019 0.107979 0.224928 0.116071 0.227564 0.00000 -1.26060840e+00 -2.28611865e-01 7.61336145e-01 1.23852566e+02 -5.60579882e+00 1.00059762e+02 -2.56665744e+00 -2.14083748e+00 8.34408893e+01 -9.9097 -0.0011 -0.0003 0.0001 5.9541 13.2176 28.3085 28.8962 43.5543 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.0413 28.7968 43.5270 77.4540 82.0506 104.0996 122.6773 152.4881 203.3471 280.1931 293.2254 295.2508 307.8918 334.8828 337.6143 435.1030 489.0618 549.5642 576.4263 641.3898 673.7958 733.5324 776.3293 791.6807 813.8171 907.6009 919.2174 963.2681 976.7843 997.2917 1035.4001 1037.9822 1071.4887 1082.8052 1115.5100 1139.7126 1144.2978 1150.6694 1159.2399 1205.3988 1208.5501 1254.2954 1278.6292 1285.8933 1299.2570 1314.0037 1322.5668 1363.3578 1384.9885 1404.9149 1424.8346 1448.7688 1454.1574 1457.6898 1463.8476 1477.6527 1490.8815 1638.5274 1640.8450 2973.6112 2980.5718 2999.3075 3008.1043 3022.2420 3041.9571 3053.2426 3057.9056 3084.0714 3111.5617 3111.8537 3154.1382 3563.9279 5.3315 5.0422 3.8866 4.2917 2.6460 1.0767 5.2676 3.3344 3.1890 3.4642 2.3633 3.2453 2.8313 1.6992 2.9868 4.6828 4.8508 3.2188 4.4944 5.6519 5.8757 4.2440 4.9662 1.2077 3.7667 4.1844 1.7896 3.3637 3.0724 3.2110 2.7121 2.8033 1.7068 2.1172 1.2648 2.0314 1.7280 1.4445 1.3861 1.8797 1.1584 2.0839 1.6642 1.7378 1.3737 1.3001 1.7105 1.2547 1.2610 2.2409 1.1844 1.0885 1.0498 1.0811 1.0505 1.0845 1.1337 9.4067 10.0012 1.0644 1.0652 1.0592 1.0295 1.0681 1.0831 1.0992 1.1005 1.1040 1.1040 1.0978 1.1051 1.0663 0.0025 0.0025 0.0043 0.0152 0.0105 0.0069 0.0467 0.0457 0.0777 0.1602 0.1197 0.1667 0.1581 0.1123 0.2006 0.5223 0.6836 0.5728 0.8798 1.3699 1.5717 1.3455 1.7635 0.4460 1.4698 2.0308 0.8909 1.8389 1.7271 1.8816 1.7130 1.7795 1.1545 1.4626 0.9273 1.5547 1.3332 1.1269 1.0974 1.6092 0.9969 1.9316 1.6030 1.6930 1.3663 1.3226 1.7628 1.3741 1.4251 2.6060 1.4168 1.3462 1.3080 1.3535 1.3263 1.3952 1.4847 14.8797 15.8650 5.5454 5.5753 5.6139 5.4885 5.7483 5.9052 6.0376 6.0629 6.1868 6.2977 6.2632 6.4774 7.9800 0.9677 0.8220 0.8582 5.6222 8.4032 0.3176 0.7117 7.9299 4.5803 2.6594 18.2981 8.5164 12.8975 99.5913 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