Gaussian 09 GINC-KIMIK2027 CBGUSER 000242301 EM64L-G09RevD.01 17-Jan-2018 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:17,16,15,13,12,8,6,14,10,7,11,9,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:29O1O1O1NNCC3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s4;;s6;s1s4s7;s7;s2s5s10;s7;s10;s3s8;s12;s13s15;s14;s6;s6;s8;s8;s5;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10573.inp" -scrdir="/scratch/" chk=000242301.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 000242301 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 4 5 5 6 6 6 7 7 7 8 8 8 10 10 12 12 13 13 14 15 15 16 17 17 17 9 11 14 5 6 9 11 22 8 18 19 9 10 12 14 20 21 11 13 15 23 16 24 17 16 25 26 27 28 29 1.218 1.2174 1.2102 1.4148 1.4942 1.4308 1.4213 1.034 1.5331 1.1159 1.1195 1.4885 1.4048 1.4011 1.5153 1.1116 1.1114 1.4854 1.4004 1.398 1.0946 1.3981 1.0945 1.4996 1.3996 1.091 1.091 1.0997 1.1017 1.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 4 4 11 4 4 4 8 8 18 9 9 10 6 6 6 14 14 20 1 1 4 7 7 11 2 2 5 7 7 15 10 10 16 3 3 8 12 12 16 13 13 15 14 14 14 27 27 28 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 6 9 9 11 22 22 8 18 19 18 19 19 10 12 12 14 20 21 20 21 21 4 7 7 11 13 13 5 10 10 15 23 23 16 24 24 8 17 17 16 25 25 15 26 26 27 28 29 28 29 29 113.685 118.6621 117.7652 120.9432 113.1796 116.5592 113.2338 109.6098 106.3715 110.6861 110.1886 106.4467 120.7643 119.2545 119.9796 111.4038 110.7723 109.7574 108.834 110.947 104.9375 118.5038 124.6282 116.5531 120.0984 120.2182 119.6825 117.0539 126.2003 116.5177 119.6555 119.3951 120.9492 119.574 119.4358 120.9902 122.0559 122.5116 115.4308 120.3045 119.7576 119.9378 120.2679 119.7733 119.9588 111.2157 111.0802 112.8816 106.6484 107.205 107.5034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 9 5 5 5 9 9 9 5 5 6 6 4 4 22 22 4 4 4 18 18 18 19 19 19 10 10 12 12 9 9 12 12 9 9 10 10 6 6 20 20 21 21 7 7 13 13 7 7 11 11 7 7 23 23 10 10 24 24 3 3 3 8 8 8 12 12 25 25 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 14 14 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 16 16 16 16 11 22 11 22 8 18 19 8 18 19 1 7 1 7 2 10 2 10 14 20 21 14 20 21 14 20 21 1 4 1 4 11 13 11 13 15 23 15 23 3 17 3 17 3 17 2 5 2 5 16 24 16 24 16 25 16 25 15 26 15 26 27 28 29 27 28 29 13 26 13 26 -176.6502 37.8834 -31.6137 -177.0801 74.6933 -49.4346 -164.1381 -70.6775 165.1946 50.4911 -161.8957 24.2477 -18.2708 167.8726 -163.3789 21.7646 -19.0131 166.1304 -165.5436 -44.243 71.172 -42.0048 79.2957 -165.2892 75.4653 -163.2341 -47.8191 177.1873 -9.3754 -2.3635 171.0738 0.5855 -179.7766 -179.8669 -0.2291 179.7548 -0.4164 0.2004 -179.9708 16.5423 -163.9221 -105.8813 73.6543 139.1457 -41.3187 179.4291 -6.249 -0.2107 174.1112 0.1327 -179.9145 179.772 -0.2752 -0.0774 179.8314 -179.9035 0.0053 -0.0091 179.9934 -179.9612 0.0413 -107.0913 11.5291 132.3628 73.3754 -168.0042 -47.1705 -0.0185 179.9791 -179.9271 0.0704 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 162 174 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= 7116 LenP2D= 23602. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.75D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00148 0.00340 0.00431 0.00746 0.00835 0.01078 0.01201 0.01453 0.01670 0.01777 0.02090 0.02092 0.02097 0.02103 0.02107 0.02108 0.02658 0.03851 0.04039 0.04075 0.04471 0.05318 0.05465 0.07194 0.07432 0.09350 0.10157 0.12584 0.12969 0.15780 0.15974 0.15998 0.16000 0.16003 0.16015 0.16067 0.16423 0.21606 0.22000 0.22059 0.22665 0.23366 0.24102 0.24409 0.24524 0.24992 0.25031 0.25035 0.25283 0.26879 0.29396 0.30910 0.31791 0.32039 0.32326 0.32428 0.32671 0.32774 0.33374 0.33469 0.33753 0.34125 0.34289 0.34303 0.34693 0.34720 0.35069 0.39030 0.40267 0.41698 0.42227 0.42333 0.43102 0.45255 0.45745 0.45837 0.47690 0.84567 0.96620 0.99401 RFO step: Lambda=-7.74072064D-09. 1 2 3 0.00156854 0.00000145 0.00000000 0.00000086 0.00000003 0.00000003 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 2.40981 2.40048 2.38241 2.67842 2.78650 2.64042 2.63666 1.93384 2.91756 2.08686 2.08202 2.81200 2.69315 2.67806 2.89687 2.09891 2.08921 2.80836 2.67650 2.65989 2.06846 2.66001 2.06867 2.87330 2.68407 2.06964 2.06963 2.09351 2.08038 2.08885 2.04197 2.12829 2.10773 2.19196 2.02370 2.06361 1.96044 1.91251 1.86925 1.92764 1.91180 1.87961 2.12510 2.06940 2.08862 1.95791 1.92700 1.92227 1.87362 1.92391 1.85584 2.09398 2.17391 2.01529 2.10854 2.09563 2.07898 2.09415 2.19338 1.99564 2.09428 2.06103 2.12787 2.09215 2.06241 2.12862 2.11614 2.13264 2.03441 2.09876 2.09293 2.09149 2.09692 2.09396 2.09230 1.90639 1.92870 1.94333 1.89638 1.86470 1.92263 -3.08688 0.15177 -0.05396 -3.09850 1.63176 -0.51762 -2.55173 -1.40251 2.73129 0.69718 -3.07609 0.06079 -0.04721 3.08968 -3.11339 0.02297 -0.07087 3.06550 -2.95817 -0.86918 1.17512 -0.81730 1.27169 -2.96720 1.25014 -2.94406 -0.89976 3.09125 -0.04539 -0.03822 3.10833 0.01927 -3.13078 -3.13458 -0.00145 3.13258 -0.00837 0.00286 -3.13810 0.31288 -2.83018 -1.80701 1.33311 2.46186 -0.68121 3.12951 -0.00651 -0.00370 -3.13972 -0.00020 -3.13958 3.13308 -0.00631 -0.00263 3.13896 3.13830 -0.00329 0.00044 -3.14080 3.13974 -0.00150 -1.83522 0.25011 2.39275 1.30786 -2.88999 -0.74735 0.00097 -3.14097 -3.14062 0.00062 0.00000 0.00003 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00024 0.00049 0.00048 -0.00020 -0.00020 -0.00019 -0.00018 -0.00009 -0.00003 -0.00011 -0.00005 0.00004 0.00002 0.00005 0.00004 -0.00162 -0.00141 -0.00189 -0.00168 -0.00172 -0.00152 0.00022 0.00021 0.00016 0.00015 0.00000 -0.00002 0.00006 0.00005 -0.00001 -0.00003 0.00000 -0.00001 0.00004 0.00003 0.00006 0.00005 0.00091 0.00080 0.00087 0.00070 0.00060 0.00066 -0.00003 -0.00002 -0.00002 0.00000 0.00002 0.00004 0.00001 0.00004 -0.00002 -0.00003 -0.00002 0.00000 -0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00005 -0.00001 -0.00003 -0.00002 -0.00001 0.00005 0.00001 -0.00007 0.00002 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00007 -0.00002 0.00001 -0.00002 -0.00004 -0.00006 0.00004 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00004 -0.00002 0.00006 -0.00004 0.00001 0.00003 -0.00025 -0.00048 -0.00012 -0.00034 0.00012 0.00013 0.00015 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00013 0.00016 0.00004 0.00008 0.00026 0.00030 0.00006 0.00011 0.00009 -0.00001 0.00004 0.00003 0.00002 0.00007 0.00006 0.00016 0.00013 0.00003 0.00000 -0.00017 -0.00012 -0.00004 0.00001 0.00011 0.00010 -0.00002 -0.00003 -0.00020 -0.00020 -0.00029 -0.00029 -0.00024 -0.00024 0.00011 0.00007 0.00006 0.00002 0.00001 -0.00002 0.00006 0.00003 0.00001 0.00003 0.00002 0.00004 -0.00001 0.00001 0.00001 0.00003 0.00066 0.00057 0.00064 0.00066 0.00057 0.00064 0.00000 -0.00002 -0.00002 -0.00004 -0.00004 0.00003 0.00002 0.00001 -0.00003 0.00002 -0.00003 0.00000 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00006 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00007 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00008 -0.00003 0.00007 0.00004 -0.00001 -0.00001 -0.00002 -0.00001 -0.00012 0.00015 0.00000 -0.00001 0.00004 -0.00002 -0.00002 0.00008 0.00021 -0.00002 0.00008 -0.00025 -0.00011 0.00002 0.00002 -0.00004 -0.00002 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00005 -0.00002 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00011 -0.00004 0.00007 -0.00008 0.00008 0.00008 0.00000 -0.00018 -0.00039 -0.00057 -0.00175 -0.00192 -0.00183 -0.00136 -0.00153 -0.00145 0.00036 0.00038 -0.00005 -0.00002 -0.00001 0.00003 0.00017 0.00022 0.00010 0.00040 0.00037 0.00018 0.00048 0.00045 0.00026 0.00056 0.00053 -0.00005 -0.00007 -0.00016 -0.00019 -0.00027 -0.00015 -0.00015 -0.00003 0.00014 0.00012 0.00003 0.00001 -0.00182 -0.00161 -0.00218 -0.00198 -0.00196 -0.00176 0.00033 0.00028 0.00021 0.00017 0.00000 -0.00003 0.00012 0.00008 0.00000 0.00000 0.00002 0.00003 0.00003 0.00004 0.00007 0.00008 0.00157 0.00138 0.00150 0.00136 0.00117 0.00129 -0.00003 -0.00004 -0.00003 -0.00004 2.40977 2.40051 2.38243 2.67843 2.78647 2.64044 2.63663 1.93384 2.91753 2.08685 2.08201 2.81201 2.69314 2.67807 2.89687 2.09890 2.08927 2.80835 2.67651 2.65989 2.06846 2.66000 2.06867 2.87337 2.68408 2.06964 2.06963 2.09352 2.08037 2.08883 2.04188 2.12826 2.10781 2.19200 2.02369 2.06360 1.96042 1.91249 1.86912 1.92779 1.91180 1.87960 2.12514 2.06937 2.08861 1.95799 1.92721 1.92226 1.87370 1.92367 1.85572 2.09399 2.17393 2.01525 2.10852 2.09563 2.07900 2.09414 2.19340 1.99563 2.09430 2.06101 2.12787 2.09216 2.06239 2.12863 2.11618 2.13262 2.03438 2.09876 2.09293 2.09150 2.09691 2.09395 2.09232 1.90628 1.92866 1.94340 1.89630 1.86477 1.92271 -3.08689 0.15159 -0.05435 -3.09906 1.63002 -0.51954 -2.55356 -1.40387 2.72975 0.69573 -3.07574 0.06117 -0.04726 3.08965 -3.11341 0.02300 -0.07070 3.06571 -2.95807 -0.86878 1.17549 -0.81712 1.27217 -2.96674 1.25040 -2.94350 -0.89923 3.09120 -0.04546 -0.03838 3.10814 0.01900 -3.13093 -3.13473 -0.00148 3.13272 -0.00825 0.00289 -3.13809 0.31106 -2.83180 -1.80919 1.33114 2.45990 -0.68296 3.12984 -0.00622 -0.00348 -3.13955 -0.00019 -3.13962 3.13320 -0.00623 -0.00262 3.13897 3.13833 -0.00327 0.00047 -3.14076 3.13981 -0.00142 -1.83365 0.25149 2.39425 1.30922 -2.88882 -0.74606 0.00094 -3.14101 -3.14065 0.00058 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000005 0.006242 0.001569 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.790960e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 10 10 12 12 13 13 14 15 15 16 17 17 17 9 11 14 5 6 9 11 22 8 18 19 9 10 12 14 20 21 11 13 15 23 16 24 17 16 25 26 27 28 29 1.2752 1.2703 1.2607 1.4174 1.4746 1.3973 1.3953 1.0233 1.5439 1.1043 1.1018 1.488 1.4252 1.4172 1.533 1.1107 1.1056 1.4861 1.4163 1.4076 1.0946 1.4076 1.0947 1.5205 1.4204 1.0952 1.0952 1.1078 1.1009 1.1054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 5 5 6 4 4 11 4 4 4 8 8 18 9 9 10 6 6 6 14 14 20 1 1 4 7 7 11 2 2 5 7 7 15 10 10 16 3 3 8 12 12 16 13 13 15 14 14 14 27 27 28 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 6 9 9 11 22 22 8 18 19 18 19 19 10 12 12 14 20 21 20 21 21 4 7 7 11 13 13 5 10 10 15 23 23 16 24 24 8 17 17 16 25 25 15 26 26 27 28 29 28 29 29 116.996 121.942 120.7641 125.5902 115.9495 118.2362 112.3249 109.5785 107.0999 110.4457 109.538 107.6936 121.7594 118.5678 119.6692 112.18 110.4091 110.1381 107.3505 110.2319 106.3315 119.9759 124.556 115.4675 120.8105 120.0708 119.117 119.9858 125.6716 114.3419 119.9936 118.0884 121.918 119.8713 118.1674 121.9611 121.2457 122.1912 116.5631 120.2501 119.9163 119.8335 120.1448 119.9751 119.8801 109.2281 110.5062 111.3444 108.6548 106.8392 110.1586 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 9 9 5 5 5 9 9 9 5 5 6 6 4 4 22 22 4 4 4 18 18 18 19 19 19 10 10 12 12 9 9 12 12 9 9 10 10 6 6 20 20 21 21 7 7 13 13 7 7 11 11 7 7 23 23 10 10 24 24 3 3 3 8 8 8 12 12 25 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 14 14 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 16 16 16 11 22 11 22 8 18 19 8 18 19 1 7 1 7 2 10 2 10 14 20 21 14 20 21 14 20 21 1 4 1 4 11 13 11 13 15 23 15 23 3 17 3 17 3 17 2 5 2 5 16 24 16 24 16 25 16 25 15 26 15 26 27 28 29 27 28 29 13 26 13 -176.8654 8.6958 -3.092 -177.5308 93.4932 -29.6577 -146.2033 -80.358 156.4911 39.9454 -176.2472 3.4831 -2.7049 177.0254 -178.3843 1.3163 -4.0606 175.64 -169.4904 -49.8004 67.3294 -46.8277 72.8624 -170.0079 71.6277 -168.6823 -51.5525 177.1155 -2.6008 -2.1896 178.0941 1.1041 -179.3806 -179.5982 -0.083 179.4836 -0.4797 0.1636 -179.7997 17.9268 -162.1576 -103.534 76.3816 141.0542 -39.0302 179.308 -0.3728 -0.2118 -179.8926 -0.0113 -179.8848 179.5121 -0.3613 -0.1505 179.8494 179.8115 -0.1887 0.0254 -179.9545 179.894 -0.086 -105.1503 14.3304 137.0946 74.9349 -165.5844 -42.8201 0.0556 -179.9645 -179.9442 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:17,16,15,13,12,8,6,14,10,7,11,9,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:29O1O1O1NNCC3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s4;;s6;s1s4s7;s7;s2s5s10;s7;s10;s3s8;s12;s13s15;s14;s6;s6;s8;s8;s5;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.336537 0.000000 5.168030 6.709939 0.000000 2.279026 3.531619 4.201146 0.000000 3.528742 2.253027 4.672241 1.414758 0.000000 2.745941 4.680856 2.768543 1.494246 2.435719 0.000000 2.399912 3.645847 6.523363 2.483366 2.828307 3.841967 0.000000 3.245747 5.266001 2.388923 2.527960 3.132780 1.533105 4.425536 0.000000 1.217965 4.123906 5.185239 1.430819 2.447576 2.504392 1.488524 3.171069 0.000000 3.644682 2.413441 6.892357 2.854884 2.472199 4.317066 1.404823 4.914798 2.515646 0.000000 4.126480 1.217415 6.087867 2.467678 1.421287 3.772054 2.504595 4.414213 2.911173 1.485429 0.000000 2.874124 4.836688 7.645362 3.759707 4.228227 4.995212 1.401061 5.480294 2.493395 2.429718 3.790163 0.000000 4.827579 2.907395 8.265809 4.253000 3.753898 5.717055 2.432102 6.258277 3.799875 1.400447 2.495599 2.809764 0.000000 4.543607 6.439530 1.210165 3.845186 4.361742 2.518321 5.921045 1.515252 4.613253 6.372906 5.722129 6.966629 7.722017 0.000000 4.269683 5.094053 8.898024 4.899498 5.077842 6.238898 2.419852 6.705645 3.777772 2.794757 4.280180 1.398015 2.426157 8.213432 0.000000 5.072173 4.302244 9.170478 5.096746 4.888906 6.540587 2.797504 7.036983 4.285969 2.418374 3.777400 2.426549 1.398076 8.543576 1.399640 0.000000 5.392379 7.528543 2.379911 5.071005 5.550262 3.870095 6.844670 2.548770 5.603450 7.358363 6.818972 7.754017 8.643684 1.499580 8.977865 9.374159 0.000000 3.785999 4.709768 2.436498 2.144100 2.636571 1.115881 4.626778 2.191859 3.421835 4.858668 4.021054 5.869625 6.230677 2.653860 7.041521 7.194658 4.141225 0.000000 2.474661 5.549328 3.057638 2.104508 3.341364 1.119465 4.130078 2.188199 2.675540 4.864831 4.556700 5.082381 6.246884 2.909128 6.412181 6.905888 4.169869 1.790458 0.000000 3.747281 4.666428 3.013601 2.693543 2.795863 2.189744 4.345748 1.111632 3.376193 4.575320 3.952384 5.471528 5.833849 2.149246 6.554173 6.708353 2.911989 2.675173 3.103010 0.000000 2.753882 5.784487 3.204269 2.879893 3.698719 2.176631 4.242838 1.111443 2.996057 4.982363 4.805345 5.067891 6.271295 2.176110 6.333863 6.849763 2.708487 3.098406 2.447425 1.762946 0.000000 4.317725 2.464824 4.322545 2.054826 1.034003 2.566890 3.836172 3.304859 3.339716 3.390474 2.098431 5.236750 4.578459 4.242594 6.067013 5.795978 5.519884 2.315558 3.541288 2.969328 4.113249 0.000000 2.570818 5.781116 7.661134 4.095887 4.851238 5.107708 2.160222 5.533789 2.687991 3.417948 4.663278 1.094590 3.904302 6.951462 2.174057 3.424045 7.651792 6.072669 4.983882 5.700621 4.953039 5.839461 0.000000 5.776537 2.614413 8.731257 4.878563 4.097532 6.311386 3.419716 6.844840 4.674046 2.160032 2.695105 3.904199 1.094496 8.248655 3.423956 2.174466 9.191061 6.681159 6.949853 6.305925 6.985045 4.753349 4.998693 0.000000 4.941700 6.167646 9.788207 5.869147 6.140930 7.148649 3.408418 7.573285 4.650329 3.885786 5.371206 2.158445 3.413415 9.067084 1.091032 2.161833 9.757462 7.998869 7.224334 7.471023 7.096195 7.137007 2.502466 4.325104 0.000000 6.144166 4.980794 10.225363 6.160547 5.861801 7.612967 3.888543 8.089898 5.376993 3.407297 4.652393 3.413826 2.158677 9.593914 2.162065 1.091042 10.398619 8.237563 7.992682 7.710098 7.902199 6.724410 4.325057 2.503417 2.488971 0.000000 5.217435 8.121563 3.033088 5.364106 6.057910 4.188717 6.937845 2.935025 5.657905 7.638744 7.291737 7.686827 8.917415 2.156785 8.953955 9.505645 1.099729 4.646018 4.237793 3.496635 2.697432 6.164561 7.432682 9.569154 9.642323 10.539193 0.000000 6.409942 8.301859 2.554554 5.961058 6.370968 4.671162 7.870563 3.487944 6.609020 8.326177 7.677504 8.820673 9.620510 2.156561 10.046601 10.406154 1.101653 4.734316 4.944994 3.812540 3.777615 6.200371 8.725824 10.116809 10.842285 11.428981 1.765570 0.000000 5.596156 7.303871 3.176415 5.226216 5.511977 4.253958 6.764172 2.766365 5.686321 7.178989 6.657925 7.656204 8.378119 2.174899 8.785371 9.107947 1.096631 4.599863 4.737702 2.724629 2.846110 5.545837 7.630901 8.876589 9.563991 10.085755 1.767895 1.772835 0.000000 1.0064007 0.2468576 0.2138661 -10.01825 -10.01557 -10.00308 -9.95538 -9.94165 -9.94127 -9.92928 -9.92889 -9.92744 -9.92692 -9.92011 -9.90493 -1.00328 -0.99613 -0.98739 -0.93804 -0.81612 -0.78456 -0.73423 -0.72223 -0.71042 -0.68312 -0.63140 -0.61299 -0.58536 -0.55584 -0.53033 -0.51029 -0.49254 -0.47882 -0.44576 -0.44443 -0.44001 -0.42748 -0.42077 -0.41161 -0.40217 -0.40115 -0.38888 -0.37817 -0.37484 -0.36833 -0.36266 -0.34900 -0.34255 -0.33999 -0.33714 -0.32546 -0.32189 -0.29802 -0.25517 -0.25168 -0.23140 -0.22726 -0.21722 -0.19074 -0.09500 -0.08088 -0.06654 -0.00780 0.00627 0.04344 0.06315 0.08088 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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 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 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 1.13241 0.85927 0.96734 0.84427 1.25069 1.10936 1.05899 0.38937 0.25049 0.37532 1.13242 0.85925 0.96889 0.84401 1.27944 1.08222 1.05278 0.43515 0.20777 0.37099 1.13246 0.85922 0.97530 0.84411 1.30383 0.97726 1.12232 0.38963 0.31307 0.26550 1.15938 0.83081 0.83657 0.74920 0.96944 0.87497 1.16646 0.13101 0.01524 0.39316 1.15932 0.83091 0.83830 0.77271 1.00220 0.88350 1.16676 0.16265 0.10348 0.44647 1.17432 0.81421 0.73236 0.65966 0.73611 0.98059 0.91267 0.04289 0.26358 0.11070 1.17430 0.81374 0.75198 0.48374 0.89652 0.93774 0.79774 -0.01794 -0.19151 0.21191 1.17422 0.81416 0.72631 0.63357 0.87970 0.93554 0.88621 0.07866 0.23771 0.12167 1.17442 0.81387 0.78864 0.21913 0.90972 0.84663 0.77799 0.07907 0.06067 0.15808 1.17429 0.81378 0.75322 0.46264 0.92497 0.91060 0.79886 -0.05115 -0.13347 0.21056 1.17444 0.81389 0.79143 0.20859 0.84327 0.91006 0.77524 0.09151 0.10580 0.16604 1.17436 0.81399 0.75506 0.54843 0.91805 0.95576 0.74937 0.05046 0.17434 0.20353 1.17437 0.81399 0.75516 0.55189 0.90994 0.96364 0.74891 0.06533 0.15534 0.20663 1.17461 0.81392 0.79650 0.31290 0.92386 0.69642 0.85480 0.05493 0.12347 0.01334 1.17440 0.81411 0.75834 0.52072 0.92379 0.94001 0.75258 0.04579 0.06678 0.22450 1.17440 0.81412 0.75865 0.51844 0.94042 0.92134 0.75500 0.15855 -0.05390 0.22943 1.17417 0.81426 0.72832 0.70791 0.92621 0.92732 0.90253 0.21456 0.22370 0.17408 0.50467 0.24264 0.50049 0.22748 0.50275 0.24030 0.50377 0.22241 0.48470 0.18271 0.50976 0.21285 0.50971 0.21336 0.51677 0.24099 0.51664 0.24105 0.50436 0.24650 0.50573 0.23665 0.50855 0.24984 0.7752 -1.6784 -2.3579 2.9963 -88.9038 -109.1879 -97.7084 -5.0500 7.1325 2.3864 9.6962 -10.5879 0.8917 -5.0500 7.1325 2.3864 136.0582 -43.6700 8.9664 3.0481 -52.9164 -67.8180 -4.3096 0.3072 -0.2960 1.9659 -5021.4584 -1201.2491 -366.0212 201.0791 164.1563 -47.4780 -18.5942 -10.8410 -42.5718 -1004.4540 -920.9645 -238.7120 -24.2669 -21.3092 31.3475 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:17,16,15,13,12,8,6,14,10,7,11,9,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:29O1O1O1NNCC3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s4;;s6;s1s4s7;s7;s2s5s10;s7;s10;s3s8;s12;s13s15;s14;s6;s6;s8;s8;s5;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.508840 0.000000 5.230323 6.924351 0.000000 2.314948 3.636670 4.244416 0.000000 3.615305 2.309106 4.847866 1.417356 0.000000 2.793920 4.767881 2.818679 1.474552 2.465886 0.000000 2.448085 3.719140 6.600760 2.440223 2.791597 3.821231 0.000000 3.326877 5.491355 2.438096 2.507490 3.341890 1.543908 4.536956 0.000000 1.275215 4.237062 5.247934 1.397252 2.461040 2.496867 1.488049 3.257521 0.000000 3.726104 2.454352 7.004026 2.839988 2.421704 4.309821 1.425153 5.057299 2.545156 0.000000 4.243175 1.270278 6.230975 2.501500 1.395262 3.793851 2.531649 4.577868 2.969706 1.486121 0.000000 2.895917 4.908331 7.730777 3.732650 4.208757 4.991359 1.417169 5.600632 2.497904 2.457413 3.824699 0.000000 4.907642 2.923282 8.403724 4.256205 3.722597 5.726006 2.461690 6.424199 3.836645 1.416345 2.502601 2.836331 0.000000 4.595868 6.700054 1.260718 3.857502 4.588383 2.553545 6.028595 1.532958 4.687735 6.525749 5.907252 7.079547 7.905256 0.000000 4.302393 5.149882 9.007917 4.886299 5.059361 6.244427 2.446209 6.850181 3.795088 2.826316 4.312328 1.407555 2.450885 8.358290 0.000000 5.136001 4.329312 9.305510 5.096920 4.865625 6.553283 2.831542 7.203674 4.319246 2.444040 3.796526 2.452127 1.407617 8.721676 1.420350 0.000000 5.455264 7.881412 2.437976 5.097722 5.855705 3.925723 7.023312 2.597393 5.721665 7.598854 7.088114 7.936806 8.927101 1.520484 9.207307 9.651274 0.000000 3.815072 4.702142 2.518654 2.117817 2.565898 1.104317 4.541547 2.189595 3.371233 4.768124 3.949927 5.808134 6.155414 2.714369 6.981068 7.129327 4.220289 0.000000 2.496146 5.584438 3.046326 2.084120 3.298040 1.101756 4.070516 2.176067 2.632120 4.812853 4.530079 5.044398 6.207707 2.893018 6.378570 6.873977 4.173654 1.781278 0.000000 3.903585 4.978007 3.026797 2.705189 3.110980 2.193917 4.569327 1.110693 3.549560 4.833848 4.214353 5.706728 6.122785 2.144554 6.823194 7.002025 2.960925 2.624494 3.093540 0.000000 2.834858 5.998444 3.252385 2.831973 3.886246 2.186603 4.369249 1.105562 3.090562 5.131928 4.962644 5.208094 6.443788 2.178167 6.495509 7.029162 2.732945 3.098559 2.464358 1.773834 0.000000 4.392757 2.523105 4.439752 2.079784 1.023345 2.570302 3.812093 3.394084 3.348942 3.360128 2.084473 5.228953 4.567482 4.376825 6.064861 5.791972 5.707232 2.246969 3.502500 3.092217 4.177833 0.000000 2.542790 5.849886 7.705627 4.047604 4.823498 5.084722 2.160368 5.611721 2.666059 3.437497 4.689835 1.094580 3.930564 7.013993 2.192818 3.456618 7.769667 6.005229 4.937763 5.883690 5.055255 5.817920 0.000000 5.853867 2.583007 8.865062 4.876435 4.052479 6.307549 3.441009 7.001986 4.703444 2.160596 2.677066 3.930639 1.094693 8.432283 3.456105 2.193417 9.484144 6.587822 6.895529 6.582941 7.145642 4.727799 5.024590 0.000000 4.964114 6.224636 9.896378 5.858912 6.128060 7.158505 3.438788 7.716620 4.668927 3.921512 5.407487 2.172179 3.440536 9.208283 1.095209 2.182801 9.981214 7.946472 7.198833 7.738365 7.258729 7.139389 2.532567 4.362718 0.000000 6.208743 4.999367 10.371338 6.167703 5.843867 7.630657 3.926728 8.265690 5.414347 3.437385 4.673862 3.441710 2.172858 9.785505 2.183297 1.095201 10.696508 8.175562 7.964004 8.015331 8.089580 6.726602 4.362922 2.534353 2.510811 0.000000 5.230548 8.435164 3.058422 5.351269 6.313563 4.212317 7.081091 2.972854 5.737223 7.842739 7.521577 7.835715 9.163839 2.156072 9.149192 9.747974 1.107836 4.693513 4.209655 3.558558 2.730870 6.308415 7.518745 9.824729 9.833281 10.802150 0.000000 6.466427 8.632262 2.591270 5.982438 6.651653 4.717406 8.029428 3.521154 6.711445 8.544223 7.922772 8.987663 9.884224 2.167160 10.260596 10.666009 1.100889 4.809171 4.943551 3.827125 3.799363 6.370662 8.831576 10.390564 11.053022 11.711346 1.794290 0.000000 5.624980 7.695233 3.246329 5.215653 5.845498 4.274500 6.947857 2.769923 5.788290 7.442824 6.954761 7.840080 8.694974 2.181096 9.028655 9.412931 1.105372 4.646571 4.706377 2.752187 2.793948 5.743611 7.736619 9.214234 9.798389 10.417545 1.777254 1.809015 0.000000 0.9999202 0.2383190 0.2044139 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= 187 187 187 187 187 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 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= 7076 LenP2D= 23423. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.74D-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= 187 187 187 187 187 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -798.210669696988 -797.658498720645 0.552170976344 -798.300051043766 -0.641552323121 -798.616978031420 -0.316926987655 -798.619362579822 -0.002384548402 -798.633194073935 -0.013831494113 -798.633479463304 -0.000285389369 -798.633569238481 -0.000089775176 -798.633588298952 -0.000019060471 -798.633590754962 -0.000002456010 -798.633572662966 0.000018091996 -798.633572580921 0.000000082045 -798.633572827696 -0.000000246775 -798.633572850099 -0.000000022403 -798.633572893963 -0.000000043864 -798.633572895908 -0.000000001944 -798.633572895997 -0.000000000089 -798.633572896007 -0.000000000011 -798.633572896031 -0.000000000023 -798.633572896 19 7.956671891761e+02 -4.163871664428e+03 1.419874316112e+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= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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. 3.05000312e-01 -6.60352601e-01 -9.27651548e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 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 -0.028708522 -0.070803988 0.000360733 0.029432675 0.069669230 -0.003459563 -0.032308641 0.032576686 0.061451035 -0.008357006 -0.013392960 -0.011633654 0.010811902 0.001862020 0.007703217 0.004810764 -0.005607635 0.016079077 -0.013679532 0.000560735 0.002005453 0.012792486 -0.006187956 -0.004103007 0.018463957 0.060878241 0.011285965 -0.009229360 0.009074242 0.003925932 -0.032522286 -0.046413567 -0.002676962 -0.001406470 -0.012686153 -0.000309910 0.007701360 0.010221467 -0.001390416 0.027255195 -0.026778995 -0.053131763 0.002484358 -0.012256965 -0.000636479 0.010240615 0.007132933 -0.002525052 -0.016487309 -0.001076579 -0.009983608 0.004434782 -0.003862915 -0.003938538 0.002279659 0.008749022 -0.006573888 -0.001276887 0.001452159 0.001450363 -0.002434602 0.002514691 0.001302417 0.006362382 -0.002090732 -0.003687059 -0.001487347 0.000697796 0.000234270 -0.001435018 0.000672078 0.000421965 0.001729615 -0.002226402 -0.000315225 0.002697576 0.000393548 -0.000790143 0.002772319 -0.005014631 0.000489541 -0.000549949 0.001342681 0.002387069 0.005613283 0.000601948 -0.003941766 0.070803988 0.019172952 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -798.652783378003 -798.652818413723 -0.000035035720 -798.652818501650 -0.000000087927 -798.652818620720 -0.000000119070 -798.652818826421 -0.000000205701 -798.652818829065 -0.000000002644 -798.652818830118 -0.000000001053 -798.652818830252 -0.000000000134 -798.652818830252 0.000000000000 -798.652818830268 -0.000000000016 -798.652818830 10 7.949101157890e+02 -4.135321950556e+03 1.406010921553e+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= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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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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 1.13251 0.85919 0.97021 0.86816 1.24711 1.06265 1.06693 0.41228 0.27120 0.40007 1.13253 0.85918 0.97247 0.86550 1.25928 1.04810 1.06562 0.44985 0.23468 0.39239 1.13256 0.85915 0.97793 0.87077 1.31231 0.96969 1.08070 0.41650 0.32858 0.27078 1.15924 0.83098 0.82773 0.71189 0.97455 0.87994 1.19372 0.09207 0.01078 0.40117 1.15921 0.83105 0.83107 0.73930 1.00191 0.88392 1.19535 0.16097 0.11374 0.45336 1.17428 0.81423 0.73474 0.64800 0.73697 0.99505 0.91536 0.03114 0.25198 0.11491 1.17433 0.81377 0.75038 0.50132 0.89637 0.92841 0.78986 -0.02909 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0.50539 0.25750 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 -0.290321 -0.279598 -0.218965 -0.082070 -0.369871 -0.416661 0.137667 -0.477039 0.156667 0.139642 0.147607 -0.326666 -0.336080 0.244610 -0.221088 -0.214847 -0.765623 0.249823 0.279782 0.244337 0.279276 0.340239 0.278842 0.278001 0.238699 0.238989 0.247694 0.259845 0.237108 0.00000 1.86542085e-02 -5.96682960e-01 -9.79644473e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0474 -1.5166 -2.4900 2.9159 -88.1946 -111.4347 -98.3315 -6.4709 8.6531 1.4211 11.1257 -12.1145 0.9888 -6.4709 8.6531 1.4211 123.8530 -47.3086 10.4036 -3.4091 -58.8075 -72.9380 -6.1806 -1.1799 -1.6049 2.2638 -5168.8667 -1268.0206 -327.2561 182.7794 187.1151 -87.1880 -40.4077 -32.9687 -57.8281 -1059.6602 -973.4335 -242.9779 -29.6869 -30.4518 25.5422 0 -798.6528188 4.54E-9 1.118E-5 8.2716743,-9.00682,0.7351457,-4.8109517,6.4333513,1.0565352 C01 [X(C12H12N2O3)] 0.0186542 -0.596683 -0.9796445 @ -0.000007491 -0.000001600 -0.000008738 0.000012745 0.000030840 0.000002230 -0.000009388 0.000002347 0.000029753 -0.000014974 -0.000026903 0.000009683 0.000022274 0.000021851 -0.000003196 -0.000006441 0.000010933 -0.000001303 -0.000012736 0.000005572 -0.000010585 0.000014451 0.000015618 0.000016428 0.000014238 -0.000000550 0.000011768 0.000000077 0.000003846 0.000003528 -0.000017887 -0.000048580 0.000006524 0.000006627 -0.000005923 -0.000007870 0.000007769 -0.000010038 0.000000519 0.000012091 0.000005761 -0.000020499 -0.000005501 -0.000007086 -0.000003274 -0.000000691 0.000000724 -0.000005361 -0.000011661 0.000011746 -0.000014951 0.000006159 -0.000003111 0.000006914 0.000008479 -0.000005668 -0.000005139 -0.000003862 -0.000000372 -0.000003404 -0.000006620 -0.000001230 -0.000003320 -0.000000880 -0.000002921 -0.000002247 -0.000004687 -0.000001889 -0.000006675 -0.000000199 -0.000002467 0.000000606 -0.000003132 -0.000004210 -0.000009173 -0.000000125 -0.000004505 -0.000002346 -0.000004023 0.000005192 0.000007141 0.000002462 0.000008660 0.000006863 0.000002927 0.000003963 0.000006125 220.13999999999993 AuxInfo=1/0/N:17,16,15,13,12,8,6,14,10,7,11,9,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:29O1O1O1NNCC3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s4;;s6;s1s4s7;s7;s2s5s10;s7;s10;s3s8;s12;s13s15;s14;s6;s6;s8;s8;s5;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000242301 EM64L-G09RevD.01 17-Jan-2018 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:17,16,15,13,12,8,6,14,10,7,11,9,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:29O1O1O1NNCC3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s4;;s6;s1s4s7;s7;s2s5s10;s7;s10;s3s8;s12;s13s15;s14;s6;s6;s8;s8;s5;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26750.inp" -scrdir="/scratch/" chk=000242301-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 000242301 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| 0.000108 0.000036 0.109669 0.031618 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.053674e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1135.7481042930 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:17,16,15,13,12,8,6,14,10,7,11,9,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:29O1O1O1NNCC3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s4;;s6;s1s4s7;s7;s2s5s10;s7;s10;s3s8;s12;s13s15;s14;s6;s6;s8;s8;s5;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.508840 0.000000 5.230322 6.924351 0.000000 2.314949 3.636670 4.244416 0.000000 3.615306 2.309106 4.847866 1.417356 0.000000 2.793921 4.767881 2.818679 1.474552 2.465886 0.000000 2.448086 3.719140 6.600760 2.440224 2.791597 3.821232 0.000000 3.326877 5.491355 2.438096 2.507490 3.341890 1.543908 4.536956 0.000000 1.275215 4.237061 5.247934 1.397252 2.461040 2.496867 1.488049 3.257521 0.000000 3.726105 2.454351 7.004026 2.839989 2.421704 4.309822 1.425153 5.057299 2.545157 0.000000 4.243175 1.270277 6.230975 2.501500 1.395262 3.793851 2.531650 4.577868 2.969706 1.486122 0.000000 2.895917 4.908330 7.730777 3.732650 4.208757 4.991360 1.417169 5.600633 2.497905 2.457413 3.824699 0.000000 4.907642 2.923282 8.403724 4.256205 3.722597 5.726006 2.461689 6.424199 3.836645 1.416344 2.502602 2.836331 0.000000 4.595868 6.700054 1.260718 3.857502 4.588383 2.553545 6.028595 1.532958 4.687734 6.525750 5.907252 7.079547 7.905256 0.000000 4.302393 5.149882 9.007917 4.886299 5.059361 6.244427 2.446208 6.850181 3.795088 2.826316 4.312328 1.407555 2.450885 8.358290 0.000000 5.136001 4.329311 9.305510 5.096920 4.865624 6.553283 2.831542 7.203673 4.319246 2.444039 3.796526 2.452126 1.407616 8.721676 1.420350 0.000000 5.455264 7.881411 2.437975 5.097722 5.855705 3.925722 7.023312 2.597393 5.721665 7.598854 7.088113 7.936806 8.927101 1.520483 9.207306 9.651273 0.000000 3.815072 4.702141 2.518655 2.117816 2.565898 1.104317 4.541547 2.189594 3.371232 4.768124 3.949927 5.808134 6.155414 2.714369 6.981068 7.129326 4.220289 0.000000 2.496146 5.584438 3.046326 2.084120 3.298041 1.101756 4.070517 2.176066 2.632120 4.812853 4.530080 5.044398 6.207707 2.893018 6.378570 6.873977 4.173653 1.781278 0.000000 3.903585 4.978007 3.026796 2.705189 3.110980 2.193916 4.569327 1.110692 3.549559 4.833848 4.214353 5.706728 6.122786 2.144554 6.823194 7.002025 2.960924 2.624493 3.093539 0.000000 2.834858 5.998444 3.252384 2.831974 3.886245 2.186603 4.369250 1.105563 3.090562 5.131928 4.962644 5.208095 6.443788 2.178167 6.495509 7.029162 2.732945 3.098559 2.464358 1.773833 0.000000 4.392758 2.523105 4.439752 2.079784 1.023345 2.570302 3.812093 3.394084 3.348941 3.360129 2.084473 5.228953 4.567483 4.376825 6.064861 5.791972 5.707232 2.246968 3.502500 3.092218 4.177833 0.000000 2.542791 5.849886 7.705628 4.047604 4.823499 5.084723 2.160369 5.611722 2.666060 3.437498 4.689836 1.094581 3.930564 7.013993 2.192819 3.456618 7.769667 6.005229 4.937763 5.883691 5.055256 5.817921 0.000000 5.853868 2.583007 8.865062 4.876435 4.052480 6.307549 3.441008 7.001986 4.703444 2.160595 2.677066 3.930638 1.094693 8.432283 3.456104 2.193416 9.484144 6.587822 6.895529 6.582942 7.145642 4.727799 5.024590 0.000000 4.964114 6.224636 9.896377 5.858912 6.128060 7.158505 3.438788 7.716620 4.668927 3.921512 5.407487 2.172178 3.440536 9.208283 1.095209 2.182802 9.981214 7.946472 7.198833 7.738365 7.258729 7.139389 2.532566 4.362718 0.000000 6.208743 4.999367 10.371338 6.167703 5.843868 7.630657 3.926728 8.265690 5.414347 3.437385 4.673863 3.441709 2.172858 9.785505 2.183297 1.095202 10.696508 8.175562 7.964004 8.015332 8.089580 6.726602 4.362922 2.534352 2.510811 0.000000 5.230547 8.435164 3.058421 5.351269 6.313563 4.212316 7.081091 2.972854 5.737222 7.842739 7.521577 7.835715 9.163839 2.156072 9.149191 9.747974 1.107836 4.693513 4.209654 3.558558 2.730870 6.308415 7.518745 9.824729 9.833280 10.802150 0.000000 6.466426 8.632261 2.591270 5.982437 6.651653 4.717405 8.029428 3.521154 6.711444 8.544223 7.922771 8.987663 9.884224 2.167159 10.260596 10.666008 1.100889 4.809171 4.943550 3.827124 3.799363 6.370661 8.831576 10.390563 11.053022 11.711346 1.794290 0.000000 5.624979 7.695232 3.246328 5.215653 5.845497 4.274499 6.947856 2.769923 5.788289 7.442824 6.954761 7.840080 8.694974 2.181096 9.028654 9.412930 1.105372 4.646570 4.706377 2.752186 2.793947 5.743611 7.736619 9.214234 9.798388 10.417545 1.777254 1.809015 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:17,16,15,13,12,8,6,14,10,7,11,9,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:29O1O1O1NNCC3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s4;;s6;s1s4s7;s7;s2s5s10;s7;s10;s3s8;s12;s13s15;s14;s6;s6;s8;s8;s5;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9999202 0.2383190 0.2044139 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= 7076 LenP2D= 23423. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.74D-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= 187 187 187 187 187 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -798.190844268951 -797.136311567797 1.054532701153 -798.039865355352 -0.903553787555 -798.625950939357 -0.586085584004 -798.618285698304 0.007665241052 -798.639730304000 -0.021444605695 -798.652659455420 -0.012929151421 -798.652814786600 -0.000155331180 -798.652855688739 -0.000040902138 -798.652860583730 -0.000004894991 -798.652781039952 0.000079543778 -798.652780840176 0.000000199777 -798.652781219992 -0.000000379817 -798.652781317617 -0.000000097625 -798.652781361290 -0.000000043673 -798.652781369332 -0.000000008042 -798.652781369691 -0.000000000359 -798.652781369740 -0.000000000049 -798.652781369751 -0.000000000011 -798.652781370 19 7.949104493225e+02 -4.135322793512e+03 1.406011458527e+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= 939524096 MDV= 760491863 LenX= 760491863 LenY= 760453786 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= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614127. 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= 4.31D+02 1.05D+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= 1.79D+02 2.12D+00. 87 vectors produced by pass 2 Test12= 9.01D-15 1.11D-09 XBig12= 8.35D-01 9.18D-02. 87 vectors produced by pass 3 Test12= 9.01D-15 1.11D-09 XBig12= 7.03D-04 2.75D-03. 68 vectors produced by pass 4 Test12= 9.01D-15 1.11D-09 XBig12= 1.41D-07 3.94D-05. 13 vectors produced by pass 5 Test12= 9.01D-15 1.11D-09 XBig12= 1.10D-11 2.50D-07. 2 vectors produced by pass 6 Test12= 9.01D-15 1.11D-09 XBig12= 1.87D-15 3.27D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 431 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.548 4.119 161.058 -16.645 0.857 87.113 357.765 -4.236 384.376 -55.640 9.004 151.418 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1643.200S 2018-01-17T17:00:44.000+01:00 -18.77395 -18.74598 -18.74479 -14.09650 -14.08808 -10.02138 -10.01805 -10.01109 -9.96367 -9.94504 -9.94428 -9.93138 -9.93109 -9.92960 -9.92812 -9.92761 -9.91438 -0.99321 -0.96975 -0.95585 -0.92514 -0.80954 -0.80012 -0.73874 -0.72201 -0.70656 -0.68744 -0.63981 -0.61887 -0.59231 -0.56140 -0.53655 -0.51200 -0.49717 -0.48551 -0.44904 -0.44302 -0.43605 -0.43416 -0.41716 -0.41180 -0.40283 -0.39885 -0.39121 -0.37206 -0.37108 -0.36581 -0.35849 -0.35165 -0.34521 -0.33795 -0.33702 -0.32223 -0.31933 -0.29124 -0.24884 -0.24789 -0.22423 -0.22265 -0.21923 -0.19708 -0.09540 -0.08126 -0.08074 -0.00977 0.00682 0.03523 0.04052 0.06659 0.08357 0.09228 0.10167 0.10870 0.11245 0.12072 0.12438 0.12590 0.13644 0.14607 0.15229 0.15544 0.16080 0.17481 0.17572 0.19011 0.19218 0.20083 0.20444 0.22101 0.22846 0.23338 0.24274 0.24819 0.25342 0.26481 0.27517 0.28125 0.28280 0.29017 0.29815 0.30738 0.31764 0.32012 0.33405 0.34243 0.34647 0.35181 0.35684 0.36196 0.37091 0.37461 0.38317 0.39607 0.40584 0.40985 0.42030 0.42446 0.43863 0.44421 0.45926 0.46584 0.47429 0.48041 0.49072 0.50173 0.52173 0.54229 0.56587 0.59223 0.59802 0.60948 0.62428 0.62809 0.65632 0.66772 0.67842 0.68199 0.70924 0.72571 0.74628 0.76440 0.79400 0.80859 0.81082 0.83632 0.84327 0.85110 0.85697 0.87866 0.89184 0.91712 0.92620 0.94249 0.95393 0.98537 0.99919 1.01747 1.04951 1.05645 1.06862 1.08372 1.09127 1.12289 1.15166 1.16093 1.18258 1.20705 1.23310 1.26782 1.28845 1.29812 1.44525 1.45762 1.50414 1.61007 1.66953 1.73529 22.25418 22.39525 22.46877 22.52384 22.55331 22.55824 22.59435 22.60000 22.63414 22.66837 22.68216 22.76328 31.42671 31.48026 41.50528 41.54322 41.57759 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 -0.290381 -0.279628 -0.218968 -0.082186 -0.369919 -0.416639 0.137558 -0.477060 0.156966 0.139563 0.147758 -0.326670 -0.336011 0.244616 -0.221110 -0.214854 -0.765606 0.249819 0.279767 0.244316 0.279273 0.340215 0.278845 0.277967 0.238716 0.239001 0.247701 0.259846 0.237106 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 -0.290381 -0.279628 -0.218968 -0.082186 -0.029704 0.112946 0.137558 0.046528 0.156966 0.139563 0.147758 -0.047825 -0.058045 0.244616 0.017607 0.024147 -0.020954 0.00000 -1.36483071e-02 -7.18884715e-01 8.93945391e-01 2.12547637e+02 4.11892782e+00 1.61057762e+02 -1.66454017e+01 8.57153456e-01 8.71129322e+01 -9.6635 -5.5651 0.0001 0.0002 0.0004 3.6671 20.6539 25.2599 33.4598 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 20.3231 25.2181 33.3963 70.8832 94.9700 119.3009 123.7390 165.6493 183.5826 215.3659 247.2815 290.8024 302.2654 360.3566 396.1567 410.2817 440.6437 457.8004 463.0786 475.6433 517.3301 534.6494 574.7287 628.6394 649.0211 665.6862 685.5218 716.1190 749.9891 780.9661 797.6243 811.6062 831.5452 916.3046 917.4112 935.3552 972.0626 994.9127 1014.4903 1028.2468 1047.6805 1058.7200 1086.0690 1123.4866 1160.9829 1171.0826 1173.9447 1186.7569 1234.9387 1262.0233 1279.1480 1307.0816 1321.5176 1343.2196 1364.2957 1371.8231 1397.3376 1429.4828 1439.9549 1442.4448 1450.0426 1454.7484 1463.9925 1478.3530 1558.1707 1582.5131 1616.2391 1627.0747 1631.9207 2974.5128 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