Gaussian 09 GINC-KIMIK2072 CBGUSER 000198624 EM64L-G09RevD.01 3-Nov-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 220.13999999999993 0 1 AuxInfo=1/0/N:15,10,17,16,7,14,13,11,6,9,8,12,4,5,1,2,3/E:(16,17)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:29O1O1O1NNC3CC3C3CC3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;s1;s2s3;s4;s6;s4;s8;s7;s6;s5s9s11;s8;s9;s10;s13;s14s16;s7;s7;s10;s10;s11;s13;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14325.inp" -scrdir="/scratch/" chk=000198624.chk nprocshared=4 mem=3GB #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 000198624 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 R30 1 2 3 4 4 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 13 13 14 14 15 15 15 16 16 17 4 5 5 6 8 12 7 11 10 18 19 9 13 12 14 15 20 21 12 22 16 23 17 24 25 26 27 17 28 29 1.2389 1.2237 1.2196 1.3819 1.4278 1.4704 1.503 1.4052 1.5371 1.1093 1.1155 1.4221 1.4303 1.4358 1.4262 1.5253 1.109 1.1075 1.3889 1.1032 1.3717 1.0967 1.3749 1.099 1.0961 1.0969 1.0968 1.4228 1.0901 1.0925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 6 2 2 3 4 4 7 6 6 6 10 10 18 4 4 9 8 8 12 7 7 7 15 15 20 6 6 12 5 5 9 8 8 16 9 9 17 10 10 10 25 25 26 13 13 17 14 14 16 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 6 8 8 3 12 12 7 11 11 10 18 19 18 19 19 9 13 13 12 14 14 15 20 21 20 21 21 12 22 22 9 11 11 16 23 23 17 24 24 25 26 27 26 27 27 17 28 28 16 29 29 121.6674 118.941 119.3906 123.7856 116.5931 119.6213 118.8031 120.0358 121.1586 111.3073 109.8393 110.1401 110.4673 109.4961 105.428 121.3115 118.0257 120.6628 117.5879 117.5415 124.8706 111.2867 109.5518 110.1531 109.8342 109.908 105.9678 121.8354 118.289 119.8757 123.1317 117.0294 119.8389 119.9874 118.0579 121.9548 121.076 118.8527 120.0713 111.9299 111.7248 111.0512 107.4495 107.2723 107.159 119.849 120.9056 119.2454 120.8834 120.3048 118.8118 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 1 1 8 8 1 1 6 6 2 2 3 3 4 4 4 11 11 11 4 4 7 7 6 6 6 18 18 18 19 19 19 4 4 13 13 4 4 9 9 8 8 14 14 8 8 12 12 7 7 7 20 20 20 21 21 21 6 6 22 22 8 8 23 23 9 9 24 24 13 13 28 28 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 6 6 6 6 8 8 8 8 12 12 12 12 7 7 7 7 7 7 11 11 11 11 10 10 10 10 10 10 10 10 10 9 9 9 9 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17 17 17 17 17 7 11 7 11 9 13 9 13 9 11 9 11 10 18 19 10 18 19 12 22 12 22 15 20 21 15 20 21 15 20 21 12 14 12 14 16 23 16 23 5 11 5 11 17 24 17 24 25 26 27 25 26 27 25 26 27 5 9 5 9 17 28 17 28 16 29 16 29 14 29 14 29 0.885 -179.6841 -179.4737 -0.0428 179.7263 -0.3245 0.0752 -179.9757 -179.8251 0.1631 0.1713 -179.8404 102.2439 -135.0906 -19.3975 -77.1803 45.4851 161.1783 0.025 -179.9396 179.4422 -0.5224 178.5146 -59.8313 56.3559 56.2111 177.8653 -65.9475 -59.4701 62.184 178.3712 -0.0855 179.9273 179.9667 -0.0205 -179.9382 0.0664 0.0113 -179.9841 -179.946 0.066 0.0401 -179.9479 0.0157 -179.9948 -179.9704 0.0191 -60.6592 59.8974 179.4783 177.8511 -61.5923 57.9886 61.6412 -177.8022 -58.2213 179.9742 -0.0371 -0.0617 179.927 0.0034 -179.9933 179.9986 0.0019 -0.0016 179.9958 -179.991 0.0064 -0.0083 179.9943 179.9885 -0.0089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 174 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= 8001 NPrTT= 41434 LenC2= 7236 LenP2D= 24148. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 5.28D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00253 0.00296 0.00434 0.00756 0.01391 0.01526 0.01587 0.01636 0.01697 0.01799 0.01951 0.01962 0.02053 0.02091 0.02110 0.02131 0.02167 0.02263 0.03670 0.03883 0.04173 0.04850 0.05378 0.05523 0.05572 0.08088 0.08309 0.09341 0.12024 0.12831 0.15674 0.15953 0.15998 0.16000 0.16003 0.16008 0.16010 0.16050 0.20549 0.21579 0.22002 0.22041 0.22575 0.23635 0.24133 0.24625 0.24975 0.25041 0.25181 0.25677 0.28651 0.29852 0.30552 0.31969 0.32205 0.32708 0.32747 0.32864 0.33329 0.33740 0.34039 0.34046 0.34088 0.34272 0.34525 0.34820 0.36032 0.37448 0.38975 0.39945 0.40710 0.41819 0.44251 0.46197 0.47973 0.48346 0.49511 0.58665 0.69675 0.88303 0.94740 RFO step: Lambda=-1.13092640D-06. 1 2 3 0.00208260 0.00000255 0.00000000 0.00000156 0.00000081 0.00000081 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 R30 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.51108 2.45168 2.44976 2.62775 2.70448 2.78251 2.84355 2.65694 2.94616 2.08818 2.09078 2.72991 2.68259 2.73258 2.71248 2.91451 2.08813 2.09281 2.65148 2.06381 2.64108 2.06399 2.64369 2.05830 2.09096 2.08979 2.08785 2.69299 2.06869 2.06934 2.09430 2.08152 2.10737 2.13964 2.05755 2.08600 2.04844 2.07246 2.16216 1.97283 1.90055 1.90375 1.90707 1.88695 1.89110 2.11339 2.04213 2.12766 2.03583 2.03838 2.20897 1.94428 1.89749 1.90637 1.91854 1.91914 1.87661 2.14144 2.07238 2.06937 2.16488 2.02243 2.09587 2.08583 2.05768 2.13968 2.10954 2.06779 2.10586 1.94321 1.93662 1.93664 1.88255 1.88121 1.88110 2.09140 2.09480 2.09699 2.11357 2.08045 2.08916 0.01525 3.14077 -3.12859 -0.00307 -3.13929 0.00189 0.00454 -3.13747 -3.13862 0.00501 0.00489 -3.13467 1.33569 -2.82458 -0.76394 -1.78892 0.33399 2.39463 -0.00076 3.14055 3.12363 -0.01824 -3.12947 -1.01272 1.03026 1.03447 -3.13196 -1.08898 -1.02027 1.09648 3.13947 -0.00208 3.14085 3.13995 -0.00031 -3.14083 -0.00021 0.00035 3.14096 -3.14113 -0.00165 -0.00102 3.13845 0.00003 3.14091 -3.14008 0.00081 -1.03516 1.06186 -3.13050 -3.13959 -1.04257 1.04825 1.08086 -3.10531 -1.01448 -3.14038 0.00316 0.00149 -3.13815 -0.00010 3.14137 -3.14067 0.00080 0.00022 3.14155 -3.14065 0.00068 -0.00018 -3.14152 3.14154 0.00020 0.00007 0.00031 0.00040 -0.00008 0.00013 -0.00009 -0.00008 -0.00001 -0.00003 0.00002 -0.00001 0.00004 -0.00006 -0.00003 -0.00001 0.00002 0.00002 -0.00002 -0.00014 0.00005 0.00003 0.00000 -0.00001 0.00000 -0.00004 -0.00003 -0.00004 -0.00012 -0.00001 0.00000 -0.00008 0.00001 0.00007 0.00000 -0.00015 0.00015 -0.00009 -0.00004 0.00013 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00005 0.00000 0.00006 -0.00010 -0.00006 0.00017 -0.00008 0.00005 0.00002 0.00000 0.00003 -0.00002 -0.00003 0.00004 -0.00001 0.00012 -0.00028 0.00016 -0.00004 0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00004 -0.00005 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00008 0.00009 -0.00010 -0.00009 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00022 0.00031 0.00032 0.00005 0.00017 0.00010 0.00003 0.00002 0.00003 0.00003 -0.00002 0.00002 -0.00009 -0.00010 -0.00005 0.00004 0.00000 -0.00002 -0.00010 0.00006 0.00005 0.00002 0.00002 0.00002 -0.00005 -0.00004 -0.00006 -0.00017 -0.00003 0.00000 0.00008 -0.00020 0.00013 -0.00029 0.00009 0.00020 0.00004 -0.00016 0.00013 0.00006 -0.00004 -0.00005 -0.00015 0.00008 0.00011 -0.00005 -0.00008 0.00014 -0.00013 -0.00011 0.00024 -0.00019 0.00014 0.00003 0.00000 0.00002 0.00001 0.00000 0.00005 -0.00004 0.00003 -0.00025 0.00023 -0.00008 0.00007 0.00002 -0.00001 -0.00003 0.00004 -0.00003 -0.00004 -0.00003 -0.00001 0.00005 0.00007 -0.00001 -0.00005 0.00007 0.00008 -0.00013 0.00005 -0.00060 -0.00014 0.00030 0.00077 0.00025 0.00022 -0.00065 -0.00068 -0.00006 -0.00012 -0.00025 -0.00031 0.00227 0.00209 0.00217 0.00178 0.00160 0.00168 -0.00030 -0.00043 0.00020 0.00007 0.00002 -0.00001 0.00010 0.00013 0.00011 0.00021 0.00004 0.00001 0.00012 0.00004 -0.00001 0.00007 0.00002 0.00003 0.00007 0.00000 0.00004 0.00036 0.00043 0.00042 0.00048 -0.00003 -0.00002 -0.00008 -0.00008 0.00012 0.00006 0.00009 0.00007 0.00001 0.00005 0.00004 -0.00002 0.00002 -0.00026 -0.00031 -0.00012 -0.00018 0.00000 -0.00003 -0.00005 -0.00008 0.00002 0.00004 0.00002 0.00003 0.00000 -0.00002 0.00002 0.00001 0.00017 0.00035 0.00043 -0.00016 0.00024 -0.00033 -0.00032 0.00000 -0.00008 0.00004 -0.00002 0.00014 -0.00008 -0.00016 -0.00004 0.00011 0.00002 -0.00007 -0.00018 0.00005 0.00011 -0.00005 0.00000 0.00001 -0.00005 -0.00006 -0.00005 -0.00015 -0.00001 0.00001 -0.00051 0.00022 0.00029 0.00020 -0.00034 0.00014 -0.00051 -0.00010 0.00061 0.00006 0.00018 -0.00034 0.00023 -0.00029 0.00016 -0.00022 0.00012 0.00011 -0.00024 -0.00005 0.00029 -0.00030 0.00022 0.00001 -0.00011 0.00013 0.00005 -0.00023 0.00029 -0.00007 -0.00004 -0.00046 0.00050 -0.00013 0.00012 0.00001 -0.00005 0.00003 0.00003 -0.00017 -0.00010 0.00010 0.00004 0.00004 0.00009 0.00004 -0.00011 0.00007 0.00009 -0.00019 0.00010 0.00136 0.00081 0.00009 -0.00046 -0.00130 -0.00126 -0.00004 0.00000 -0.00011 0.00055 -0.00222 -0.00156 -0.00502 -0.00457 -0.00446 -0.00443 -0.00397 -0.00387 0.00075 0.00043 0.00015 -0.00017 0.00053 0.00036 0.00055 0.00010 -0.00007 0.00012 -0.00005 -0.00023 -0.00003 0.00026 -0.00034 0.00022 -0.00038 0.00023 0.00015 0.00027 0.00019 0.00069 0.00001 0.00136 0.00068 0.00027 0.00016 -0.00041 -0.00051 0.00077 0.00064 0.00076 0.00075 0.00062 0.00074 0.00067 0.00055 0.00066 -0.00116 -0.00052 -0.00083 -0.00020 -0.00003 -0.00030 0.00005 -0.00022 -0.00004 0.00009 0.00006 0.00019 -0.00009 -0.00022 0.00018 0.00006 0.00040 0.00065 0.00076 -0.00011 0.00041 -0.00023 -0.00028 0.00002 -0.00005 0.00007 -0.00004 0.00016 -0.00018 -0.00026 -0.00009 0.00016 0.00003 -0.00009 -0.00028 0.00011 0.00016 -0.00003 0.00001 0.00003 -0.00010 -0.00010 -0.00011 -0.00033 -0.00004 0.00001 -0.00044 0.00002 0.00042 -0.00009 -0.00024 0.00034 -0.00047 -0.00027 0.00074 0.00012 0.00014 -0.00039 0.00008 -0.00022 0.00027 -0.00028 0.00003 0.00024 -0.00037 -0.00016 0.00053 -0.00049 0.00036 0.00004 -0.00010 0.00015 0.00006 -0.00023 0.00034 -0.00011 -0.00002 -0.00071 0.00072 -0.00021 0.00019 0.00003 -0.00006 0.00000 0.00006 -0.00019 -0.00014 0.00006 0.00003 0.00010 0.00016 0.00002 -0.00016 0.00013 0.00017 -0.00032 0.00015 0.00075 0.00067 0.00039 0.00031 -0.00104 -0.00103 -0.00069 -0.00067 -0.00018 0.00042 -0.00246 -0.00187 -0.00275 -0.00248 -0.00229 -0.00265 -0.00237 -0.00219 0.00046 0.00000 0.00035 -0.00011 0.00055 0.00035 0.00065 0.00024 0.00004 0.00034 -0.00001 -0.00021 0.00009 0.00030 -0.00035 0.00029 -0.00037 0.00025 0.00022 0.00027 0.00024 0.00106 0.00043 0.00179 0.00116 0.00024 0.00014 -0.00049 -0.00059 0.00088 0.00070 0.00085 0.00082 0.00063 0.00078 0.00071 0.00053 0.00068 -0.00141 -0.00084 -0.00095 -0.00038 -0.00003 -0.00033 0.00000 -0.00030 -0.00002 0.00013 0.00008 0.00022 -0.00009 -0.00024 0.00021 0.00006 2.51148 2.45233 2.45052 2.62765 2.70489 2.78227 2.84326 2.65696 2.94611 2.08825 2.09075 2.73007 2.68241 2.73231 2.71239 2.91466 2.08815 2.09271 2.65120 2.06392 2.64124 2.06396 2.64370 2.05833 2.09086 2.08969 2.08775 2.69266 2.06865 2.06935 2.09386 2.08153 2.10779 2.13955 2.05730 2.08633 2.04797 2.07219 2.16290 1.97295 1.90069 1.90337 1.90714 1.88674 1.89138 2.11312 2.04217 2.12790 2.03546 2.03822 2.20951 1.94379 1.89785 1.90641 1.91844 1.91930 1.87667 2.14121 2.07272 2.06926 2.16486 2.02173 2.09659 2.08561 2.05787 2.13971 2.10947 2.06779 2.10592 1.94301 1.93647 1.93671 1.88258 1.88130 1.88126 2.09143 2.09464 2.09712 2.11374 2.08014 2.08931 0.01601 3.14143 -3.12820 -0.00277 -3.14033 0.00086 0.00385 -3.13814 -3.13880 0.00543 0.00242 -3.13653 1.33294 -2.82705 -0.76623 -1.79157 0.33162 2.39244 -0.00030 3.14055 3.12399 -0.01834 -3.12892 -1.01237 1.03091 1.03471 -3.13192 -1.08864 -1.02028 1.09627 3.13956 -0.00177 3.14050 3.14024 -0.00067 -3.14057 0.00001 0.00062 3.14120 -3.14007 -0.00122 0.00077 3.13962 0.00026 3.14105 -3.14057 0.00022 -1.03427 1.06256 -3.12965 -3.13877 -1.04194 1.04904 1.08157 -3.10478 -1.01380 3.14139 0.00233 0.00053 -3.13853 -0.00013 3.14103 -3.14067 0.00050 0.00020 -3.14151 -3.14057 0.00091 -0.00027 3.14143 -3.14144 0.00027 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000405 0.000066 0.008192 0.002082 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.186246e-06 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 R30 1 2 3 4 4 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 13 13 14 14 15 15 15 16 16 17 4 5 5 6 8 12 7 11 10 18 19 9 13 12 14 15 20 21 12 22 16 23 17 24 25 26 27 17 28 29 1.3288 1.2974 1.2964 1.3905 1.4312 1.4724 1.5047 1.406 1.559 1.105 1.1064 1.4446 1.4196 1.446 1.4354 1.5423 1.105 1.1075 1.4031 1.0921 1.3976 1.0922 1.399 1.0892 1.1065 1.1059 1.1048 1.4251 1.0947 1.095 -DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 1 1 6 2 2 3 4 4 7 6 6 6 10 10 18 4 4 9 8 8 12 7 7 7 15 15 20 6 6 12 5 5 9 8 8 16 9 9 17 10 10 10 25 25 26 13 13 17 14 14 16 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 6 8 8 3 12 12 7 11 11 10 18 19 18 19 19 9 13 13 12 14 14 15 20 21 20 21 21 12 22 22 9 11 11 16 23 23 17 24 24 25 26 27 26 27 27 17 28 28 16 29 29 119.9944 119.2622 120.7433 122.5923 117.8887 119.5189 117.367 118.7432 123.8828 113.0347 108.8934 109.0771 109.2668 108.1143 108.3521 121.0885 117.0055 121.906 116.6447 116.7904 126.5649 111.3992 108.7184 109.227 109.9243 109.9588 107.5217 122.6953 118.7387 118.5661 124.0385 115.8769 120.0846 119.509 117.8962 122.5948 120.8675 118.4758 120.6567 111.3375 110.96 110.9615 107.862 107.7852 107.7791 119.8286 120.023 120.1484 121.0985 119.2012 119.7003 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 1 1 8 8 1 1 6 6 2 2 3 3 4 4 4 11 11 11 4 4 7 7 6 6 6 18 18 18 19 19 19 4 4 13 13 4 4 9 9 8 8 14 14 8 8 12 12 7 7 7 20 20 20 21 21 21 6 6 22 22 8 8 23 23 9 9 24 24 13 13 28 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 6 6 6 6 8 8 8 8 12 12 12 12 7 7 7 7 7 7 11 11 11 11 10 10 10 10 10 10 10 10 10 9 9 9 9 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17 17 17 17 7 11 7 11 9 13 9 13 9 11 9 11 10 18 19 10 18 19 12 22 12 22 15 20 21 15 20 21 15 20 21 12 14 12 14 16 23 16 23 5 11 5 11 17 24 17 24 25 26 27 25 26 27 25 26 27 5 9 5 9 17 28 17 28 16 29 16 29 14 29 14 0.8739 179.9528 -179.2549 -0.176 -179.868 0.1084 0.2599 -179.7637 -179.8298 0.287 0.28 -179.6031 76.5295 -161.8364 -43.7706 -102.4977 19.1365 137.2023 -0.0436 179.9405 178.971 -1.0448 -179.3054 -58.0245 59.0297 59.271 -179.4481 -62.3939 -58.457 62.8239 179.8781 -0.1189 179.9576 179.9057 -0.0177 -179.9563 -0.0123 0.02 179.9639 -179.9732 -0.0948 -0.0583 179.8201 0.0015 179.9609 -179.9133 0.0461 -59.3102 60.8401 -179.3643 -179.8854 -59.7351 60.0605 61.9288 -177.9209 -58.1253 180.0694 0.1813 0.0852 -179.8029 -0.0057 179.9871 -179.9469 0.0458 0.0124 -180.0022 -179.9462 0.0392 -0.0103 180.0043 -180.0031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.13999999999993 AuxInfo=1/0/N:15,10,17,16,7,14,13,11,6,9,8,12,4,5,1,2,3/E:(16,17)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:29O1O1O1NNC3CC3C3CC3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;s1;s2s3;s4;s6;s4;s8;s7;s6;s5s9s11;s8;s9;s10;s13;s14s16;s7;s7;s10;s10;s11;s13;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.129154 0.000000 6.277846 2.155118 0.000000 1.238889 4.917293 5.058961 0.000000 5.535857 1.223704 1.219553 4.296987 0.000000 2.289523 4.058015 4.762433 1.381860 3.754836 0.000000 2.768967 4.983229 6.076378 2.483951 4.967934 1.503029 0.000000 2.298983 4.738909 4.273407 1.427776 3.821994 2.425822 3.799565 0.000000 3.597062 3.623657 2.861470 2.484233 2.555657 2.845024 4.347997 1.422123 0.000000 3.634087 5.376547 6.611719 3.419225 5.493262 2.510165 1.537141 4.639994 5.105648 0.000000 3.555360 2.653247 3.548485 2.414111 2.438743 1.405181 2.533613 2.786043 2.444430 3.241765 0.000000 4.068204 2.295744 2.328522 2.829548 1.470391 2.441865 3.818663 2.444420 1.435801 4.492321 1.388949 0.000000 2.705220 6.051006 5.247822 2.450156 5.031278 3.714980 4.932986 1.430272 2.478457 5.739063 4.215778 3.767859 0.000000 4.734462 4.271298 2.746750 3.760943 3.055457 4.268889 5.771387 2.435576 1.426169 6.487756 3.781153 2.537109 2.811197 0.000000 4.706590 6.592626 8.018565 4.735099 6.859314 3.861808 2.528171 6.051013 6.584675 1.525293 4.610073 5.929513 7.079773 7.982851 0.000000 4.076430 6.419157 5.163550 3.709505 5.269230 4.850840 6.179239 2.426575 2.841323 6.951232 5.065209 4.275043 1.371670 2.433655 8.348019 0.000000 4.919510 5.642461 4.061168 4.221834 4.429322 5.069503 6.530205 2.794669 2.438952 7.270808 4.881393 3.780330 2.418343 1.374877 8.744885 1.422765 0.000000 3.664658 4.856558 6.204639 3.289851 5.042858 2.149709 1.109266 4.494802 4.844807 2.187630 2.751265 4.095264 5.698418 6.255013 2.757049 6.889139 7.123133 0.000000 2.361200 5.979798 6.896482 2.586129 5.851637 2.158269 1.115532 4.003803 4.844632 2.179856 3.429402 4.585958 4.891403 6.225846 2.770294 6.222127 6.792916 1.770102 0.000000 3.312904 5.841578 6.792774 3.265249 5.776661 2.757948 2.175673 4.410147 5.029257 1.108966 3.623716 4.671959 5.332740 6.334370 2.168910 6.537470 6.969357 3.100795 2.524536 0.000000 4.335700 4.656407 6.056488 3.834455 4.924537 2.739381 2.182324 4.839931 5.002356 1.107542 2.966887 4.162775 6.062987 6.333650 2.168787 7.152682 7.264241 2.569180 3.101848 1.769807 0.000000 4.442775 2.308508 3.846745 3.400305 2.630524 2.158947 2.723969 3.889113 3.447754 3.210045 1.103238 2.161687 5.318567 4.691445 4.389725 6.150079 5.879404 2.597088 3.769409 3.845082 2.684904 0.000000 2.354150 6.912380 6.284517 2.633286 5.969161 4.011678 4.975891 2.173485 3.455022 5.765970 4.810628 4.617498 1.096702 3.907462 6.971590 2.162532 3.429584 5.809442 4.699030 5.273790 6.270331 5.888729 0.000000 5.715789 3.930662 2.016318 4.656425 2.729531 4.933118 6.421099 3.431870 2.180496 7.077978 4.162049 2.785741 3.910184 1.099032 8.573356 3.431013 2.147661 6.793828 6.997783 7.007433 6.771955 4.895205 5.006493 0.000000 5.326454 6.502137 8.126761 5.240420 6.924669 4.190284 2.805612 6.542198 6.947600 2.185546 4.755085 6.130581 7.667407 8.362077 1.096058 8.917871 9.222576 2.579785 3.150276 3.095501 2.540993 4.326550 7.627346 8.874330 0.000000 4.530102 7.393176 8.685072 4.835913 7.550221 4.198543 2.796869 6.227198 6.962913 2.183610 5.186245 6.482910 7.100626 8.358522 1.096857 8.428885 8.988245 3.106136 2.580932 2.537707 3.093884 5.123892 6.828739 9.051078 1.767894 0.000000 5.490178 7.105974 8.557862 5.514742 7.421114 4.677193 3.488286 6.761344 7.247354 2.175158 5.316497 6.575509 7.763604 8.604321 1.096792 8.995687 9.369175 3.774905 3.775656 2.504675 2.506565 5.044135 7.658975 9.158775 1.765832 1.765189 0.000000 4.746602 7.496915 6.155939 4.594486 6.334480 5.821704 7.078207 3.425001 3.931131 7.835838 6.129603 5.365152 2.146134 3.409236 9.187932 1.090126 2.174423 7.822091 7.009626 7.346929 8.104481 7.220994 2.512019 4.314275 9.805455 9.185872 9.821378 0.000000 5.983357 6.318201 4.493134 5.314002 5.095076 6.142639 7.612710 3.887085 3.431319 8.331100 5.868463 4.677095 3.396601 2.144713 9.815592 2.171660 1.092522 8.184428 7.884330 8.013913 8.280630 6.821363 4.322246 2.476877 10.290427 10.073119 10.417484 2.481880 0.000000 0.6328714 0.3695284 0.2403721 -9.97669 -9.97557 -9.97387 -9.95948 -9.94814 -9.93086 -9.92997 -9.92790 -9.92235 -9.91797 -9.90856 -9.88871 -1.17312 -1.09334 -1.00090 -0.86314 -0.80685 -0.78344 -0.75134 -0.71261 -0.70685 -0.67096 -0.64665 -0.61669 -0.58667 -0.54968 -0.53911 -0.51880 -0.50418 -0.50146 -0.48619 -0.46468 -0.45899 -0.44677 -0.43972 -0.42696 -0.41778 -0.40410 -0.39967 -0.39255 -0.38075 -0.36210 -0.34736 -0.34458 -0.33164 -0.32750 -0.31967 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0.90910 0.92742 1.38016 1.05425 0.16167 0.43360 0.36232 1.15934 0.83071 0.86933 0.63960 1.02259 0.99315 1.02488 0.13733 0.06235 0.34250 1.15948 0.83054 0.89834 0.56004 0.97695 1.01791 0.99307 0.06732 0.16625 0.29003 1.17432 0.81394 0.76120 0.33634 0.92141 0.84027 0.82215 -0.12333 -0.06345 0.19750 1.17422 0.81418 0.72005 0.68218 0.84229 0.95632 0.89350 0.06975 0.24587 0.13050 1.17429 0.81377 0.75703 0.37670 0.80257 0.95501 0.84460 0.03745 -0.11169 0.21270 1.17429 0.81377 0.75380 0.45093 0.93869 0.90206 0.79382 -0.10999 -0.17676 0.20288 1.17429 0.81428 0.72812 0.59765 0.86705 0.92530 0.86667 0.05605 0.20321 0.12127 1.17432 0.81393 0.75031 0.59376 0.92886 0.95689 0.75348 0.06601 0.17587 0.20905 1.17426 0.81385 0.75496 0.37098 0.92004 0.81750 0.87018 -0.09528 -0.07554 0.22561 1.17434 0.81402 0.75213 0.54351 0.93981 0.93096 0.76024 0.08281 0.16634 0.21964 1.17434 0.81396 0.75347 0.56019 0.90697 0.97676 0.74805 0.06411 0.12146 0.21990 1.17422 0.81436 0.72608 0.67791 0.87004 0.92684 0.92567 0.12684 0.22857 0.22718 1.17439 0.81409 0.75664 0.53944 0.92793 0.94200 0.75026 -0.01228 0.08846 0.22641 1.17439 0.81405 0.75506 0.55007 0.94837 0.92325 0.74465 0.15729 -0.04018 0.23105 0.50946 0.26929 0.50188 0.24279 0.51273 0.26234 0.51507 0.27015 0.49992 0.21030 0.50578 0.19735 0.50207 0.19226 0.51452 0.26973 0.51366 0.26422 0.51391 0.25729 0.51652 0.23924 0.51611 0.24271 -1.0007 -2.6762 0.0349 2.8574 -87.8634 -112.9428 -99.3366 -14.9734 0.1935 -2.2989 12.1842 -12.8952 0.7110 -14.9734 0.1935 -2.2989 38.3714 -62.2114 -6.6505 16.5450 -19.1996 2.4251 4.5158 9.3614 -2.3681 -0.9829 -3505.4471 -2067.4278 -198.3284 -47.0351 20.5656 -89.3126 -53.7750 -1.5666 -33.4420 -939.0508 -659.8611 -351.9093 -29.7848 -3.4605 35.2124 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 0 220.13999999999993 AuxInfo=1/0/N:15,10,17,16,7,14,13,11,6,9,8,12,4,5,1,2,3/E:(16,17)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:29O1O1O1NNC3CC3C3CC3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;s1;s2s3;s4;s6;s4;s8;s7;s6;s5s9s11;s8;s9;s10;s13;s14s16;s7;s7;s10;s10;s11;s13;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.260455 0.000000 6.441384 2.274997 0.000000 1.328808 4.969401 5.130520 0.000000 5.628331 1.297373 1.296357 4.299916 0.000000 2.355167 4.097471 4.848848 1.390548 3.762894 0.000000 2.752873 5.040633 6.186240 2.474184 5.001997 1.504740 0.000000 2.381822 4.830637 4.354709 1.431151 3.849925 2.452845 3.808369 0.000000 3.705712 3.720669 2.921424 2.504032 2.577333 2.888237 4.391914 1.444605 0.000000 3.197822 5.866627 7.005048 3.215979 5.851274 2.555533 1.559043 4.512934 5.184902 0.000000 3.624870 2.694153 3.623819 2.406407 2.437235 1.405993 2.569047 2.798266 2.468552 3.542264 0.000000 4.161637 2.374523 2.393658 2.832861 1.472439 2.465107 3.862792 2.459966 1.446017 4.743703 1.403101 0.000000 2.727316 6.153410 5.343449 2.430714 5.073532 3.717007 4.900605 1.419564 2.503948 5.451764 4.215883 3.784499 0.000000 4.834125 4.415804 2.828537 3.781091 3.126041 4.319772 5.821357 2.452839 1.435380 6.560935 3.824823 2.573765 2.842871 0.000000 4.327482 7.053571 8.407341 4.590142 7.201056 3.911948 2.562011 5.958045 6.674796 1.542290 4.873844 6.167294 6.825682 8.068457 0.000000 4.124904 6.559937 5.268786 3.716538 5.341697 4.883789 6.183431 2.433703 2.871497 6.745121 5.095418 4.313144 1.397601 2.459155 8.163973 0.000000 4.992697 5.807679 4.170490 4.235919 4.522087 5.117337 6.563019 2.805660 2.465351 7.215320 4.928872 3.829858 2.442428 1.398979 8.706095 1.425069 0.000000 3.806042 4.720545 6.213778 3.366070 4.953463 2.135917 1.105019 4.573054 4.891961 2.188287 2.674523 4.068141 5.780305 6.319786 2.793109 6.994322 7.215939 0.000000 2.500953 5.885817 6.889991 2.651674 5.760623 2.139304 1.106394 4.042578 4.852767 2.174241 3.357135 4.537798 4.928796 6.237837 2.769093 6.270885 6.822272 1.793057 0.000000 2.616144 6.400634 7.218580 2.938108 6.175303 2.782112 2.181128 4.173552 5.066732 1.104989 3.933541 4.931019 4.876540 6.355198 2.182012 6.183009 6.815617 3.091466 2.508533 0.000000 3.887834 5.376490 6.603677 3.610265 5.457884 2.798849 2.189581 4.706682 5.127047 1.107465 3.395622 4.528742 5.749203 6.458231 2.184306 6.930948 7.229079 2.531260 3.088866 1.784471 0.000000 4.505227 2.288671 3.887570 3.390782 2.593850 2.155490 2.785368 3.890383 3.450979 3.707340 1.092119 2.151017 5.307775 4.716472 4.839002 6.167327 5.912459 2.454484 3.678134 4.354652 3.411436 0.000000 2.323114 6.987771 6.369275 2.598964 5.991745 3.988173 4.905161 2.158456 3.472958 5.330273 4.787955 4.618417 1.092214 3.934350 6.570563 2.188796 3.451424 5.887137 4.746722 4.614443 5.789666 5.856577 0.000000 5.811063 4.094959 2.102251 4.669806 2.820058 4.981976 6.479288 3.440815 2.176585 7.243291 4.210520 2.823517 3.932073 1.089204 8.747189 3.448481 2.167356 6.837815 6.987110 7.145739 7.024343 4.927839 5.023516 0.000000 5.085934 6.868348 8.468014 5.156906 7.207702 4.230373 2.821525 6.506418 7.050844 2.201104 4.969119 6.337087 7.511691 8.472198 1.106490 8.825072 9.242931 2.599019 3.129549 3.109975 2.555795 4.695816 7.357683 9.054630 0.000000 4.194520 7.702529 8.957991 4.712105 7.768843 4.225184 2.827777 6.130775 7.007147 2.195865 5.357013 6.633540 6.863111 8.392355 1.105869 8.246069 8.919716 3.166450 2.579472 2.533943 3.108375 5.428484 6.469138 9.148192 1.788268 0.000000 4.979288 7.756917 9.075235 5.311857 7.901298 4.739822 3.528239 6.617253 7.350637 2.195111 5.663176 6.891265 7.401825 8.698790 1.104845 8.713885 9.287796 3.805273 3.787120 2.535517 2.524999 5.634514 7.101968 9.380500 1.786567 1.785997 0.000000 4.765090 7.647302 6.274559 4.593223 6.418172 5.846030 7.064499 3.429311 3.966137 7.553836 6.157735 5.407681 2.163950 3.446062 8.920823 1.094702 2.190026 7.930634 7.057271 6.891026 7.796198 7.237238 2.533852 4.347606 9.650174 8.928964 9.423357 0.000000 6.058574 6.487233 4.590627 5.330839 5.190223 6.191714 7.648569 3.900706 3.451693 8.288894 5.916415 4.723973 3.431009 2.156637 9.787647 2.185477 1.095049 8.277215 7.912209 7.877440 8.263734 6.854437 4.359216 2.488678 10.321431 10.010661 10.349567 2.517433 0.000000 0.6214920 0.3589816 0.2341641 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= 189 189 189 189 189 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 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= 8001 NPrTT= 41434 LenC2= 7212 LenP2D= 24026. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 5.50D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 188 188 188 189 189 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -798.041800388620 -798.187055946367 -0.145255557747 -798.214345988703 -0.027290042335 -794.319492642639 3.894853346064 -798.027246341005 -3.707753698367 -798.345234922666 -0.317988581661 -798.449743630225 -0.104508707559 -798.479282840904 -0.029539210679 -798.503173485065 -0.023890644161 -798.508139534486 -0.004966049421 -798.509414642494 -0.001275108008 -798.509473968703 -0.000059326209 -798.509479371315 -0.000005402612 -798.509343282242 0.000136089074 -798.509343165768 0.000000116474 -798.509343536354 -0.000000370586 -798.509343587361 -0.000000051007 -798.509343810117 -0.000000222756 -798.509343822332 -0.000000012215 -798.509343825958 -0.000000003627 -798.509343826247 -0.000000000289 -798.509343826253 -0.000000000006 -798.509343826261 -0.000000000007 -798.509343826 23 7.958842004329e+02 -4.212635430522e+03 1.443577833183e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 402653184 MDV= 223621271 LenX= 223621271 LenY= 223583194 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.93689496e-01 -1.05289592e+00 1.37431837e-02 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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.048377177 -0.085370716 -0.009674970 -0.059405163 0.077660580 -0.005512344 0.099094682 0.007353259 0.014253782 0.041915437 0.066433542 0.008295383 -0.038356963 -0.064222537 -0.007864516 -0.005847552 0.014448233 -0.004979768 0.000135225 -0.010301634 -0.011063443 0.010588579 -0.009368264 0.001693789 0.002020796 0.009518246 0.000639453 -0.000162862 0.000224366 0.007107670 -0.008261000 0.003969342 -0.000696937 0.001450810 -0.007413819 0.000252184 -0.029497306 -0.000941963 -0.004379161 0.008298183 0.018657144 0.001863610 -0.005580637 -0.000108513 0.003324354 0.018678247 -0.001175329 0.002586246 0.009534422 -0.015206916 0.000840395 0.001404380 0.002004905 0.003559535 0.003418619 0.004500158 0.004607400 0.000125157 0.000057068 -0.001409839 0.000442784 0.000680006 -0.000913107 0.004509001 -0.005837585 0.000067047 0.000555153 0.002755763 0.000194108 -0.004473236 -0.006792392 -0.000894553 -0.000641804 0.005010238 -0.004516593 -0.000829361 -0.005393586 -0.002461778 -0.002758821 0.000998435 0.004842800 0.000254961 -0.003432157 -0.000081306 0.001765448 0.001294127 0.000320558 0.099094682 0.022651922 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -798.535002065001 -798.535039676355 -0.000037611354 -798.535035372922 0.000004303434 -798.535039992561 -0.000004619639 -798.535040224375 -0.000000231814 -798.535040300585 -0.000000076209 -798.535040335009 -0.000000034425 -798.535040342911 -0.000000007902 -798.535040343024 -0.000000000113 -798.535040343037 -0.000000000013 -798.535040343009 0.000000000028 -798.535040343 11 7.948467956506e+02 -4.182254161008e+03 1.429139975880e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 402653184 MDV= 223621271 LenX= 223621271 LenY= 223583194 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= 18915 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 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 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13274 0.85893 0.98105 0.96658 1.19597 0.98308 1.10728 0.37913 0.27495 0.41477 1.13276 0.85884 0.98974 0.93271 1.20325 1.02881 1.05564 0.36201 0.27639 0.37731 1.13274 0.85885 0.98851 0.93329 0.86882 1.37472 1.04837 0.18102 0.45468 0.38095 1.15943 0.83069 0.86244 0.69970 0.99948 0.97759 1.01924 0.12422 0.08569 0.35449 1.15965 0.83049 0.89112 0.65075 0.95195 0.98506 0.97345 0.07536 0.14990 0.30949 1.17438 0.81392 0.76672 0.33294 0.93103 0.83045 0.80177 -0.11882 -0.08679 0.19000 1.17424 0.81416 0.72300 0.67682 0.83657 0.95019 0.89744 0.06054 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0.51422 0.24488 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 O O N N C C C C C C C C C C C C H H H H H H H H H H H H -0.294477 -0.217448 -0.221959 -0.112972 0.022786 0.364400 -0.506473 0.149945 0.264376 -0.350282 -0.458575 0.282803 -0.378601 -0.348015 -0.687046 -0.211474 -0.245701 0.215740 0.241192 0.237204 0.205809 0.295706 0.305513 0.307799 0.210930 0.218685 0.226097 0.243146 0.240897 0.00000 -4.00080423e-01 -1.24770666e+00 1.03932460e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0169 -3.1714 0.2642 3.3409 -89.8028 -113.5659 -99.7573 -17.4555 1.2880 -1.2519 11.2392 -12.5239 1.2847 -17.4555 1.2880 -1.2519 33.4834 -89.9954 -3.1492 6.4502 -28.4377 5.7459 3.3498 3.2993 5.6625 -0.7257 -3598.0033 -2153.9959 -200.4549 -145.6013 37.3467 -203.7458 43.2812 9.0559 50.2862 -978.7923 -669.8116 -363.1157 -4.3081 17.1528 10.7649 0 -798.5350403 3.789E-9 1.04E-4 8.3560754,-9.3112347,0.9551593,-12.9777601,0.9576286,-0.9307717 C01 [X(C12H12N2O3)] -0.4000804 -1.2477067 0.1039325 @ -0.000062408 -0.000043996 -0.000035638 -0.000240296 0.000228680 0.000049432 0.000385542 0.000085631 0.000145335 -0.000067615 0.000179782 0.000035970 -0.000208469 -0.000376867 -0.000278552 -0.000102913 -0.000008944 -0.000070438 0.000004435 -0.000034231 0.000013055 0.000192920 -0.000126252 0.000021906 0.000118591 0.000205872 -0.000042085 0.000090462 0.000015914 0.000006151 0.000172828 0.000082382 0.000067622 -0.000177311 -0.000169475 0.000079774 -0.000104659 0.000019246 -0.000011582 0.000001391 -0.000070147 0.000043614 -0.000089604 -0.000022307 -0.000028420 0.000138226 0.000102952 -0.000002132 -0.000120055 -0.000111051 -0.000017627 -0.000008100 0.000025295 -0.000000686 0.000027638 -0.000010306 0.000018435 -0.000016211 -0.000020187 0.000023408 -0.000000312 -0.000032025 -0.000009029 -0.000004080 0.000059075 0.000014828 0.000014947 -0.000004010 -0.000012512 0.000000769 -0.000003853 -0.000003604 0.000025836 -0.000032801 0.000008819 0.000022012 0.000021039 0.000013840 0.000021537 0.000004263 -0.000030492 -0.000018203 0.000008672 -0.000001705 0.000003103 0.000027649 0.000002315 220.13999999999993 AuxInfo=1/0/N:15,10,17,16,7,14,13,11,6,9,8,12,4,5,1,2,3/E:(16,17)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:29O1O1O1NNC3CC3C3CC3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;s1;s2s3;s4;s6;s4;s8;s7;s6;s5s9s11;s8;s9;s10;s13;s14s16;s7;s7;s10;s10;s11;s13;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000198624 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H12N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.13999999999993 0 1 AuxInfo=1/0/N:15,10,17,16,7,14,13,11,6,9,8,12,4,5,1,2,3/E:(16,17)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:29O1O1O1NNC3CC3C3CC3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;s1;s2s3;s4;s6;s4;s8;s7;s6;s5s9s11;s8;s9;s10;s13;s14s16;s7;s7;s10;s10;s11;s13;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14990.inp" -scrdir="/scratch/" chk=000198624-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000198624 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000390 0.000106 0.014346 0.003411 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.299589e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1159.7323190488 194 456 194 61 61 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 0 220.13999999999993 AuxInfo=1/0/N:15,10,17,16,7,14,13,11,6,9,8,12,4,5,1,2,3/E:(16,17)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:29O1O1O1NNC3CC3C3CC3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;s1;s2s3;s4;s6;s4;s8;s7;s6;s5s9s11;s8;s9;s10;s13;s14s16;s7;s7;s10;s10;s11;s13;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.260455 0.000000 6.441384 2.274998 0.000000 1.328808 4.969401 5.130520 0.000000 5.628331 1.297373 1.296357 4.299916 0.000000 2.355167 4.097471 4.848848 1.390547 3.762894 0.000000 2.752873 5.040633 6.186240 2.474183 5.001997 1.504740 0.000000 2.381821 4.830638 4.354709 1.431151 3.849926 2.452845 3.808370 0.000000 3.705712 3.720668 2.921423 2.504032 2.577333 2.888236 4.391914 1.444606 0.000000 3.197822 5.866626 7.005048 3.215979 5.851274 2.555532 1.559043 4.512934 5.184901 0.000000 3.624870 2.694153 3.623819 2.406407 2.437236 1.405993 2.569047 2.798266 2.468552 3.542264 0.000000 4.161637 2.374523 2.393658 2.832861 1.472439 2.465107 3.862792 2.459966 1.446017 4.743702 1.403101 0.000000 2.727316 6.153410 5.343449 2.430714 5.073532 3.717008 4.900605 1.419564 2.503949 5.451764 4.215883 3.784499 0.000000 4.834125 4.415805 2.828537 3.781091 3.126042 4.319772 5.821357 2.452839 1.435381 6.560935 3.824823 2.573766 2.842871 0.000000 4.327482 7.053571 8.407342 4.590142 7.201056 3.911949 2.562011 5.958046 6.674796 1.542291 4.873844 6.167294 6.825683 8.068458 0.000000 4.124904 6.559938 5.268786 3.716539 5.341698 4.883789 6.183431 2.433703 2.871497 6.745121 5.095418 4.313145 1.397601 2.459155 8.163974 0.000000 4.992697 5.807679 4.170490 4.235919 4.522087 5.117337 6.563018 2.805659 2.465351 7.215319 4.928872 3.829858 2.442428 1.398979 8.706095 1.425068 0.000000 3.806042 4.720545 6.213778 3.366070 4.953463 2.135918 1.105019 4.573055 4.891961 2.188288 2.674523 4.068141 5.780305 6.319786 2.793110 6.994322 7.215939 0.000000 2.500952 5.885817 6.889991 2.651673 5.760623 2.139304 1.106395 4.042578 4.852767 2.174242 3.357135 4.537798 4.928796 6.237837 2.769093 6.270885 6.822272 1.793057 0.000000 2.616145 6.400634 7.218580 2.938108 6.175303 2.782112 2.181128 4.173552 5.066732 1.104989 3.933540 4.931019 4.876540 6.355198 2.182013 6.183009 6.815616 3.091466 2.508533 0.000000 3.887834 5.376490 6.603678 3.610265 5.457885 2.798849 2.189581 4.706682 5.127047 1.107465 3.395622 4.528742 5.749203 6.458231 2.184306 6.930948 7.229079 2.531260 3.088866 1.784470 0.000000 4.505227 2.288670 3.887569 3.390782 2.593850 2.155491 2.785368 3.890383 3.450979 3.707340 1.092120 2.151017 5.307776 4.716473 4.839002 6.167327 5.912459 2.454485 3.678135 4.354653 3.411437 0.000000 2.323114 6.987771 6.369275 2.598964 5.991746 3.988174 4.905161 2.158456 3.472959 5.330273 4.787955 4.618417 1.092214 3.934350 6.570563 2.188797 3.451424 5.887138 4.746721 4.614443 5.789666 5.856578 0.000000 5.811063 4.094959 2.102251 4.669806 2.820059 4.981976 6.479289 3.440815 2.176586 7.243291 4.210521 2.823518 3.932073 1.089205 8.747190 3.448481 2.167356 6.837816 6.987110 7.145739 7.024344 4.927840 5.023517 0.000000 5.085934 6.868348 8.468015 5.156906 7.207703 4.230373 2.821525 6.506418 7.050844 2.201105 4.969119 6.337088 7.511691 8.472199 1.106490 8.825072 9.242931 2.599019 3.129550 3.109976 2.555796 4.695817 7.357683 9.054631 0.000000 4.194520 7.702529 8.957992 4.712105 7.768843 4.225185 2.827778 6.130776 7.007147 2.195866 5.357013 6.633541 6.863111 8.392355 1.105869 8.246069 8.919715 3.166450 2.579472 2.533944 3.108375 5.428485 6.469137 9.148192 1.788269 0.000000 4.979288 7.756917 9.075235 5.311856 7.901298 4.739822 3.528239 6.617253 7.350637 2.195111 5.663176 6.891265 7.401825 8.698790 1.104844 8.713886 9.287796 3.805273 3.787120 2.535517 2.524999 5.634514 7.101968 9.380500 1.786567 1.785997 0.000000 4.765090 7.647302 6.274558 4.593223 6.418171 5.846030 7.064499 3.429311 3.966137 7.553835 6.157735 5.407681 2.163950 3.446061 8.920824 1.094701 2.190025 7.930634 7.057271 6.891026 7.796198 7.237238 2.533852 4.347606 9.650174 8.928964 9.423357 0.000000 6.058573 6.487233 4.590627 5.330839 5.190223 6.191714 7.648568 3.900706 3.451694 8.288893 5.916414 4.723973 3.431008 2.156637 9.787648 2.185477 1.095049 8.277215 7.912209 7.877439 8.263734 6.854437 4.359216 2.488678 10.321431 10.010660 10.349567 2.517433 0.000000 C12H12N2O3 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 0 220.13999999999993 AuxInfo=1/0/N:15,10,17,16,7,14,13,11,6,9,8,12,4,5,1,2,3/E:(16,17)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:29O1O1O1NNC3CC3C3CC3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;s1;s2s3;s4;s6;s4;s8;s7;s6;s5s9s11;s8;s9;s10;s13;s14s16;s7;s7;s10;s10;s11;s13;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6214920 0.3589815 0.2341641 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= 8001 NPrTT= 41434 LenC2= 7212 LenP2D= 24026. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 5.50D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 188 188 189 189 189 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -798.043753980544 -798.006472280401 0.037281700143 -796.038365893300 1.968106387101 -797.716325093368 -1.677959200068 -798.464592898330 -0.748267804961 -798.506080569918 -0.041487671588 -798.518109964787 -0.012029394869 -798.528115910511 -0.010005945724 -798.534325743594 -0.006209833083 -798.534818714306 -0.000492970712 -798.534931062268 -0.000112347962 -798.534943086225 -0.000012023957 -798.534966270126 -0.000023183901 -798.534970975695 -0.000004705569 -798.534996249472 -0.000025273777 -798.534996079146 0.000000170326 -798.534996090020 -0.000000010874 -798.534996194687 -0.000000104667 -798.534996516401 -0.000000321714 -798.534996519767 -0.000000003366 -798.534996521067 -0.000000001301 -798.534996521176 -0.000000000109 -798.534996521187 -0.000000000010 -798.534996521 23 7.948470204241e+02 -4.182254536095e+03 1.429140200101e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 402653184 MDV= 223620951 LenX= 223620951 LenY= 223582874 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= 18915 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= 402652696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614106. 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= 18915 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= 9.01D-15 1.11D-09 XBig12= 1.28D+03 2.54D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.01D-15 1.11D-09 XBig12= 1.23D+03 8.91D+00. 87 vectors produced by pass 2 Test12= 9.01D-15 1.11D-09 XBig12= 2.25D+00 1.27D-01. 87 vectors produced by pass 3 Test12= 9.01D-15 1.11D-09 XBig12= 2.21D-03 4.52D-03. 67 vectors produced by pass 4 Test12= 9.01D-15 1.11D-09 XBig12= 3.85D-07 6.28D-05. 14 vectors produced by pass 5 Test12= 9.01D-15 1.11D-09 XBig12= 3.30D-11 7.95D-07. 2 vectors produced by pass 6 Test12= 9.01D-15 1.11D-09 XBig12= 7.96D-15 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 431 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.769 1.311 213.896 12.943 -0.577 76.512 595.384 144.602 693.584 61.432 17.124 124.048 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1647S Fri Nov 3 11:10:46 2017 -18.79919 -18.79742 -18.77981 -14.21269 -14.15754 -9.99150 -9.98549 -9.98545 -9.96962 -9.95409 -9.93854 -9.93666 -9.93596 -9.93172 -9.92216 -9.90691 -9.89139 -1.10752 -1.03701 -0.95054 -0.85713 -0.80617 -0.78261 -0.74991 -0.70972 -0.70889 -0.67386 -0.64656 -0.61480 -0.58983 -0.55216 -0.53984 -0.51947 -0.50398 -0.48494 -0.47089 -0.45889 -0.44803 -0.44527 -0.43719 -0.42648 -0.41571 -0.40850 -0.40009 -0.39345 -0.37601 -0.35772 -0.34970 -0.34746 -0.33753 -0.32702 -0.31813 -0.30783 -0.29793 -0.26963 -0.26070 -0.25763 -0.25624 -0.23691 -0.23084 -0.21549 -0.15131 -0.09814 -0.08036 -0.04697 0.00995 0.04700 0.06858 0.07644 0.08513 0.09351 0.09617 0.11116 0.11536 0.12148 0.12367 0.12951 0.14506 0.15218 0.15695 0.15827 0.16676 0.17102 0.17480 0.18224 0.19105 0.19884 0.21561 0.21669 0.22733 0.22904 0.23336 0.23908 0.25889 0.26064 0.26695 0.26962 0.28124 0.28546 0.29757 0.30180 0.30602 0.31501 0.32590 0.32831 0.33661 0.34200 0.34504 0.35420 0.36042 0.36272 0.37341 0.38522 0.38644 0.40211 0.41276 0.41863 0.44121 0.44611 0.45456 0.47332 0.48984 0.49371 0.51842 0.52203 0.53351 0.55300 0.57276 0.57433 0.58129 0.59061 0.59775 0.61694 0.63892 0.65564 0.66594 0.67994 0.68468 0.69796 0.72991 0.73946 0.74753 0.75004 0.81283 0.83947 0.86185 0.87708 0.88821 0.91311 0.93425 0.95522 0.96465 0.97484 0.98977 1.00606 1.01298 1.03147 1.04861 1.07266 1.09292 1.11120 1.11747 1.13561 1.14005 1.16202 1.20849 1.23125 1.27491 1.32188 1.33887 1.37722 1.40271 1.45200 1.46894 1.55633 1.64862 1.76160 22.27224 22.44512 22.50552 22.54740 22.55643 22.58726 22.63848 22.65082 22.65569 22.66909 22.71874 22.74796 31.34431 31.42434 41.45142 41.50684 41.55885 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 O O N N C C C C C C C C C C C C H H H H H H H H H H H H -0.294514 -0.217461 -0.221957 -0.112988 0.022768 0.364414 -0.506428 0.150141 0.264143 -0.350322 -0.458589 0.282907 -0.378637 -0.347891 -0.687051 -0.211469 -0.245646 0.215712 0.241163 0.237207 0.205805 0.295694 0.305502 0.307759 0.210934 0.218684 0.226102 0.243139 0.240874 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O N N C C C C C C C C C C C C -0.294514 -0.217461 -0.221957 -0.112988 0.022768 0.364414 -0.049552 0.150141 0.264143 0.092690 -0.162894 0.282907 -0.073135 -0.040131 -0.031330 0.031671 -0.004772 0.00000 -4.90485311e-01 -1.21879485e+00 4.13664650e-02 2.34769493e+02 1.31059419e+00 2.13895956e+02 1.29434546e+01 -5.77451001e-01 7.65116705e+01 -9.0654 -6.5439 -2.8116 -0.0010 -0.0003 0.0003 31.2357 46.1844 55.0507 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 31.2206 46.1107 55.0394 74.6106 103.6157 133.3419 185.3787 213.3111 234.8773 263.8673 275.8712 283.6416 340.4714 358.2369 383.0434 408.5380 418.5845 477.3023 504.7733 551.8512 560.0297 618.3994 633.6621 680.2251 695.3361 707.6678 734.8354 745.6687 764.7809 786.5532 789.6601 869.8143 882.8040 897.6227 943.0685 954.6805 975.5950 991.4604 1011.3652 1034.3736 1050.4534 1079.8874 1088.4029 1100.5692 1158.7801 1177.7719 1191.9191 1203.1580 1226.3337 1242.6078 1271.0783 1274.4223 1294.8593 1306.5074 1335.8673 1343.3956 1362.3371 1391.7260 1393.3564 1423.3872 1442.2509 1454.8773 1474.1902 1478.3525 1484.0591 1517.6019 1546.8304 1600.0410 1617.2605 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