Gaussian 09 GINC-KIMIK2075 CBGUSER 000193506 EM64L-G09RevD.01 22-Oct-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 196.12189999999993 0 1 AuxInfo=1/0/N:12,15,14,9,10,8,7,13,11,6,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,12.2,14.1,15.1/rA:29O1O1NN2NNC3C3CC3C3CC3CCHHHHHHHHHHHHHH/rB:;;s3;;;s3;s7;s3;s4s8;s1s5s7;s9;s2s6s8;s5;s6;s9;s9;s10;s12;s12;s12;s5;s6;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3935.inp" -scrdir="/scratch/" chk=000193506.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 000193506 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 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 12 12 12 14 14 14 15 15 15 11 13 4 7 9 10 11 14 22 13 15 23 8 11 10 13 12 16 17 18 19 20 21 24 25 26 27 28 29 1.2296 1.2314 1.3544 1.3935 1.486 1.3649 1.3742 1.4765 1.0371 1.3882 1.4763 1.0127 1.411 1.4954 1.4289 1.4717 1.523 1.1157 1.1249 1.0779 1.0984 1.0979 1.0988 1.1033 1.1085 1.1031 1.1026 1.11 1.1025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 7 3 11 11 14 13 13 15 3 3 8 7 7 10 3 3 3 12 12 16 4 4 8 1 1 5 9 9 9 19 19 20 2 2 6 5 5 5 24 24 25 6 6 6 27 27 28 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 7 9 9 10 14 22 22 15 23 23 8 11 11 10 13 13 12 16 17 16 17 17 8 18 18 5 7 7 19 20 21 20 21 21 6 8 8 24 25 26 25 26 26 27 28 29 28 29 29 111.8023 120.8505 127.3132 106.6632 120.2418 122.2142 116.7654 120.9078 122.1745 116.8661 105.9617 121.8116 132.1669 105.6981 127.9471 126.3412 110.7662 108.585 107.9041 110.8718 110.8351 107.7643 109.8606 122.1985 127.931 122.8746 120.9944 116.0627 111.9668 110.5867 111.9368 107.143 107.4763 107.4895 120.5841 123.9499 115.4648 110.8523 111.0891 109.8529 107.9633 108.869 108.1333 110.8433 110.5044 110.6301 107.7572 109.175 107.833 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 9 4 4 9 9 4 4 4 7 7 7 3 3 14 14 22 22 11 11 11 22 22 22 15 15 23 23 13 13 13 23 23 23 3 3 11 11 3 3 8 8 7 7 13 13 7 7 10 10 3 3 3 16 16 16 17 17 17 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 4 4 7 7 7 7 9 9 9 9 9 9 10 10 11 11 11 11 14 14 14 14 14 14 13 13 13 13 15 15 15 15 15 15 8 8 8 8 11 11 11 11 10 10 10 10 13 13 13 13 12 12 12 12 12 12 12 12 12 10 10 8 11 8 11 12 16 17 12 16 17 8 18 1 7 1 7 24 25 26 24 25 26 2 8 2 8 27 28 29 27 28 29 10 13 10 13 1 5 1 5 4 18 4 18 2 6 2 6 19 20 21 19 20 21 19 20 21 1.1001 179.1274 -1.2573 -178.7639 -179.1279 3.3655 -88.7709 33.2005 149.7455 88.926 -149.1025 -32.5576 -0.4973 -179.4364 4.9237 -178.0575 174.4875 -8.4937 112.9739 -7.0666 -126.6633 -57.1426 -177.1831 63.2202 -0.7592 178.8623 176.5476 -3.8309 117.4981 -1.8948 -121.2453 -59.9465 -179.3394 61.3101 0.8799 179.5897 178.0209 -3.2693 29.5568 -147.5224 -147.2081 35.7126 -0.2553 178.6065 -178.9922 -0.1304 -37.5419 142.8509 140.916 -38.6912 -61.7919 178.8006 58.9748 177.5857 58.1783 -61.6475 57.95 -61.4575 178.7167 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 174 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= 7021 NPrTT= 35868 LenC2= 6464 LenP2D= 21547. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.19D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00211 0.00460 0.00645 0.00681 0.00697 0.01101 0.01190 0.01220 0.01441 0.01533 0.01753 0.01819 0.01838 0.01878 0.02714 0.04290 0.04421 0.04775 0.05201 0.05511 0.05830 0.07196 0.07271 0.07473 0.07522 0.07678 0.09376 0.12380 0.13125 0.15704 0.15918 0.15998 0.16000 0.16002 0.16004 0.16017 0.16036 0.16081 0.16127 0.16384 0.21013 0.21940 0.22274 0.22609 0.24175 0.24611 0.24751 0.25053 0.25940 0.28389 0.30020 0.30706 0.31284 0.32222 0.32648 0.32854 0.33324 0.33357 0.33380 0.33406 0.33675 0.33834 0.33878 0.33976 0.34286 0.34821 0.35344 0.36356 0.36586 0.38103 0.40967 0.42166 0.45515 0.46810 0.47187 0.48806 0.51004 0.52496 0.75872 0.90025 0.97464 RFO step: Lambda=-1.02206914D-06. 1 2 3 0.00165747 0.00000258 0.00000000 0.00000138 0.00000049 0.00000049 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 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 2.42157 2.42926 2.62754 2.62753 2.80435 2.57060 2.58914 2.76956 1.97994 2.60983 2.77309 1.92777 2.70553 2.85216 2.70351 2.80308 2.91087 2.08246 2.07700 2.05943 2.08424 2.08766 2.08669 2.09059 2.08159 2.08912 2.08923 2.08022 2.08885 1.96865 2.03799 2.27464 1.82432 2.11569 2.07073 2.09405 2.13853 2.06997 2.07283 1.84237 2.10250 2.33709 1.83256 2.26524 2.18532 1.95453 1.83385 1.88188 1.93691 1.92255 1.93187 1.95652 2.07065 2.25482 2.15483 2.10848 2.01979 1.93005 1.90747 1.94008 1.88299 1.90961 1.89235 2.10253 2.16194 2.01857 1.93502 1.89624 1.92956 1.90236 1.89266 1.90770 1.93995 1.87928 1.93754 1.89928 1.90198 1.90510 0.02496 3.10711 -0.02593 -3.12150 -3.09789 0.08973 -1.69254 0.41176 2.47287 1.37715 -2.80174 -0.74064 -0.01389 -3.10774 0.03077 -3.12408 3.09319 -0.06166 2.02210 -0.06805 -2.16146 -1.03927 -3.12942 1.06036 -0.03481 3.08895 3.04049 -0.11894 2.03145 -0.04724 -2.13163 -1.04374 -3.12243 1.07637 0.01575 -3.13831 3.10227 -0.05179 0.22605 -2.90267 -2.85399 0.30048 -0.00115 3.08637 -3.13102 -0.04350 -0.36100 2.79910 2.76585 -0.35723 -1.13446 3.07836 0.99029 3.10541 1.03504 -1.05303 0.95972 -1.11066 3.08446 -0.00005 -0.00013 -0.00002 0.00006 0.00003 0.00003 -0.00013 0.00000 0.00009 0.00009 -0.00003 -0.00004 0.00024 -0.00009 -0.00004 -0.00006 0.00003 0.00002 0.00002 -0.00001 -0.00004 0.00000 -0.00005 0.00001 -0.00004 0.00003 -0.00001 -0.00002 0.00000 -0.00009 -0.00001 0.00009 0.00017 -0.00001 -0.00002 0.00003 -0.00001 0.00006 -0.00005 -0.00003 -0.00010 0.00012 0.00004 0.00019 -0.00023 0.00003 0.00002 -0.00003 -0.00002 -0.00002 0.00001 -0.00010 0.00005 0.00005 -0.00005 -0.00007 0.00012 0.00002 0.00002 0.00000 -0.00002 -0.00002 -0.00001 -0.00004 0.00007 -0.00002 -0.00003 0.00001 0.00002 0.00001 0.00001 -0.00002 0.00004 0.00000 0.00000 -0.00003 -0.00001 0.00000 -0.00014 -0.00010 0.00011 0.00007 0.00007 0.00003 -0.00004 -0.00003 -0.00002 0.00001 0.00002 0.00003 0.00012 0.00007 0.00002 -0.00005 0.00004 -0.00003 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00003 -0.00004 0.00000 0.00000 0.00002 0.00008 -0.00003 0.00004 -0.00006 0.00000 -0.00006 0.00000 -0.00003 -0.00001 -0.00004 -0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00017 -0.00012 0.00006 -0.00008 0.00008 -0.00012 -0.00004 -0.00004 0.00013 0.00016 0.00011 -0.00004 0.00019 0.00022 0.00013 -0.00025 -0.00002 -0.00012 -0.00007 0.00000 0.00005 0.00001 0.00004 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00001 0.00003 -0.00009 0.00012 0.00007 -0.00008 0.00018 -0.00011 -0.00013 0.00055 -0.00046 0.00001 0.00012 -0.00009 -0.00005 0.00018 -0.00012 -0.00020 0.00000 -0.00001 0.00007 -0.00006 0.00021 0.00001 0.00006 0.00000 -0.00006 0.00007 -0.00002 -0.00009 0.00031 -0.00002 -0.00006 -0.00017 0.00002 -0.00032 0.00019 0.00015 0.00002 -0.00003 -0.00010 -0.00004 0.00008 0.00007 -0.00005 0.00019 0.00000 -0.00008 0.00003 -0.00010 -0.00278 -0.00196 0.00202 0.00141 0.00107 0.00046 -0.00004 -0.00006 0.00017 0.00094 0.00092 0.00115 0.00245 0.00122 -0.00011 -0.00073 -0.00024 -0.00086 -0.00038 -0.00032 -0.00032 -0.00025 -0.00020 -0.00020 0.00006 0.00070 -0.00073 -0.00009 -0.00001 0.00000 -0.00001 0.00074 0.00075 0.00074 -0.00043 -0.00035 0.00031 0.00039 -0.00033 0.00027 -0.00115 -0.00054 -0.00130 0.00009 -0.00138 0.00002 0.00071 0.00005 0.00080 0.00015 -0.00003 -0.00010 -0.00032 0.00005 -0.00002 -0.00024 -0.00022 -0.00029 -0.00051 0.00017 0.00005 -0.00012 0.00020 -0.00006 0.00025 -0.00007 0.00008 -0.00012 -0.00004 -0.00021 0.00000 -0.00004 -0.00059 -0.00026 0.00020 0.00010 0.00020 0.00016 -0.00003 -0.00013 -0.00002 -0.00015 0.00002 -0.00009 0.00006 -0.00006 -0.00003 -0.00002 -0.00032 0.00026 0.00010 0.00039 0.00019 -0.00041 0.00025 0.00015 -0.00049 0.00041 0.00006 -0.00007 0.00005 0.00026 -0.00008 -0.00019 0.00030 0.00041 -0.00027 -0.00008 -0.00005 -0.00030 -0.00036 0.00019 0.00015 0.00011 -0.00014 0.00002 0.00026 -0.00030 0.00004 0.00000 0.00006 -0.00007 0.00050 -0.00026 -0.00026 -0.00014 0.00005 0.00020 0.00008 -0.00004 -0.00015 0.00023 -0.00032 0.00003 -0.00005 -0.00002 0.00014 -0.00077 -0.00025 0.00099 0.00028 0.00037 -0.00034 -0.00086 -0.00054 -0.00081 -0.00024 0.00008 -0.00019 0.00024 0.00050 0.00060 -0.00050 0.00119 0.00009 0.00125 0.00120 0.00124 0.00069 0.00064 0.00068 0.00031 -0.00111 0.00163 0.00021 -0.00032 -0.00019 -0.00018 -0.00161 -0.00148 -0.00147 -0.00076 -0.00119 0.00008 -0.00034 0.00217 0.00324 0.00122 0.00229 0.00033 0.00003 0.00073 0.00043 -0.00242 -0.00095 -0.00292 -0.00145 0.00068 0.00070 0.00096 0.00003 0.00006 0.00031 0.00050 0.00053 0.00079 0.00000 -0.00007 -0.00006 0.00011 0.00002 0.00013 -0.00011 0.00004 0.00001 0.00012 -0.00010 -0.00004 0.00015 -0.00037 -0.00012 -0.00005 0.00008 0.00009 0.00009 -0.00002 -0.00008 -0.00001 -0.00011 0.00002 -0.00010 0.00006 -0.00003 -0.00003 -0.00001 -0.00029 0.00016 0.00021 0.00047 0.00011 -0.00022 0.00014 0.00002 0.00006 -0.00005 0.00006 0.00005 -0.00004 0.00020 0.00010 -0.00031 0.00010 0.00041 -0.00028 -0.00001 -0.00011 -0.00010 -0.00036 0.00025 0.00015 0.00005 -0.00007 0.00000 0.00017 0.00002 0.00001 -0.00006 -0.00010 -0.00005 0.00018 -0.00008 -0.00011 -0.00011 0.00002 0.00010 0.00004 0.00004 -0.00009 0.00018 -0.00013 0.00003 -0.00014 0.00000 0.00004 -0.00355 -0.00221 0.00300 0.00169 0.00145 0.00013 -0.00090 -0.00060 -0.00063 0.00070 0.00100 0.00096 0.00269 0.00172 0.00050 -0.00122 0.00094 -0.00078 0.00088 0.00088 0.00092 0.00044 0.00044 0.00048 0.00037 -0.00041 0.00090 0.00012 -0.00034 -0.00020 -0.00019 -0.00088 -0.00073 -0.00073 -0.00119 -0.00154 0.00039 0.00004 0.00184 0.00351 0.00008 0.00175 -0.00097 0.00013 -0.00065 0.00045 -0.00171 -0.00090 -0.00211 -0.00130 0.00065 0.00060 0.00064 0.00008 0.00004 0.00008 0.00028 0.00024 0.00028 2.42157 2.42919 2.62748 2.62764 2.80437 2.57074 2.58903 2.76961 1.97995 2.60994 2.77298 1.92773 2.70568 2.85178 2.70339 2.80302 2.91095 2.08255 2.07709 2.05941 2.08416 2.08765 2.08658 2.09061 2.08150 2.08917 2.08920 2.08019 2.08884 1.96836 2.03816 2.27485 1.82478 2.11580 2.07050 2.09420 2.13854 2.07003 2.07278 1.84244 2.10255 2.33705 1.83276 2.26534 2.18501 1.95463 1.83426 1.88160 1.93690 1.92244 1.93178 1.95616 2.07090 2.25497 2.15488 2.10841 2.01979 1.93022 1.90749 1.94009 1.88293 1.90951 1.89230 2.10270 2.16187 2.01845 1.93491 1.89627 1.92966 1.90240 1.89270 1.90761 1.94013 1.87916 1.93757 1.89915 1.90199 1.90515 0.02141 3.10489 -0.02293 -3.11981 -3.09644 0.08986 -1.69344 0.41116 2.47223 1.37784 -2.80074 -0.73967 -0.01120 -3.10602 0.03126 -3.12531 3.09413 -0.06244 2.02298 -0.06717 -2.16054 -1.03883 -3.12898 1.06084 -0.03444 3.08854 3.04139 -0.11882 2.03111 -0.04744 -2.13182 -1.04462 -3.12316 1.07564 0.01456 -3.13984 3.10266 -0.05174 0.22789 -2.89915 -2.85391 0.30223 -0.00212 3.08650 -3.13167 -0.04305 -0.36271 2.79820 2.76374 -0.35853 -1.13381 3.07896 0.99093 3.10549 1.03508 -1.05295 0.96000 -1.11042 3.08474 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000239 0.000059 0.007888 0.001658 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.732326e-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 1 2 3 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 12 12 12 14 14 14 15 15 15 11 13 4 7 9 10 11 14 22 13 15 23 8 11 10 13 12 16 17 18 19 20 21 24 25 26 27 28 29 1.2814 1.2855 1.3904 1.3904 1.484 1.3603 1.3701 1.4656 1.0477 1.3811 1.4675 1.0201 1.4317 1.5093 1.4306 1.4833 1.5404 1.102 1.0991 1.0898 1.1029 1.1047 1.1042 1.1063 1.1015 1.1055 1.1056 1.1008 1.1054 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 4 4 7 3 11 11 14 13 13 15 3 3 8 7 7 10 3 3 3 12 12 16 4 4 8 1 1 5 9 9 9 19 19 20 2 2 6 5 5 5 24 24 25 6 6 6 27 27 28 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 7 9 9 10 14 22 22 15 23 23 8 11 11 10 13 13 12 16 17 16 17 17 8 18 18 5 7 7 19 20 21 20 21 21 6 8 8 24 25 26 25 26 26 27 28 29 28 29 29 112.7951 116.7684 130.3271 104.5256 121.2199 118.644 119.9805 122.5285 118.6005 118.7647 105.5603 120.4646 133.9052 104.9978 129.7885 125.2096 111.9864 105.0721 107.8235 110.977 110.154 110.6881 112.1003 118.6396 129.1916 123.4629 120.807 115.7257 110.5836 109.2901 111.1584 107.8875 109.4126 108.4237 120.4659 123.8703 115.6553 110.8685 108.6467 110.5558 108.9971 108.4414 109.3032 111.1507 107.6749 111.013 108.8209 108.9756 109.1543 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 9 4 4 9 9 4 4 4 7 7 7 3 3 14 14 22 22 11 11 11 22 22 22 15 15 23 23 13 13 13 23 23 23 3 3 11 11 3 3 8 8 7 7 13 13 7 7 10 10 3 3 3 16 16 16 17 17 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 4 4 7 7 7 7 9 9 9 9 9 9 10 10 11 11 11 11 14 14 14 14 14 14 13 13 13 13 15 15 15 15 15 15 8 8 8 8 11 11 11 11 10 10 10 10 13 13 13 13 12 12 12 12 12 12 12 12 10 10 8 11 8 11 12 16 17 12 16 17 8 18 1 7 1 7 24 25 26 24 25 26 2 8 2 8 27 28 29 27 28 29 10 13 10 13 1 5 1 5 4 18 4 18 2 6 2 6 19 20 21 19 20 21 19 20 1.4302 178.0241 -1.4859 -178.8487 -177.496 5.1412 -96.9754 23.5923 141.6847 78.9046 -160.5278 -42.4353 -0.7957 -178.0602 1.7629 -178.9968 177.2266 -3.5331 115.8579 -3.8988 -123.8423 -59.5458 -179.3025 60.754 -1.9943 176.984 174.207 -6.8146 116.3934 -2.7067 -122.1332 -59.802 -178.9021 61.6714 0.9025 -179.8117 177.7471 -2.9672 12.9515 -166.3106 -163.5214 17.2165 -0.0659 176.8361 -179.3942 -2.4922 -20.6838 160.3767 158.4718 -20.4677 -64.9995 176.3769 56.7395 177.927 59.3034 -60.3341 54.9876 -63.636 -DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 196.12189999999993 AuxInfo=1/0/N:12,15,14,9,10,8,7,13,11,6,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,12.2,14.1,15.1/rA:29O1O1NN2NNC3C3CC3C3CC3CCHHHHHHHHHHHHHH/rB:;;s3;;;s3;s7;s3;s4s8;s1s5s7;s9;s2s6s8;s5;s6;s9;s9;s10;s12;s12;s12;s5;s6;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.543974 0.000000 2.922218 4.367930 0.000000 4.225680 4.628951 1.354446 0.000000 2.287985 2.767340 3.663694 4.669474 0.000000 5.558395 2.276584 4.581955 4.305505 4.527242 0.000000 2.375277 3.105192 1.393471 2.275576 2.435283 3.695031 0.000000 3.676740 2.388827 2.239189 2.286851 3.130739 2.418628 1.410974 0.000000 2.922178 5.653672 1.485997 2.471222 4.327023 6.037580 2.580763 3.692934 0.000000 4.572977 3.637362 2.181176 1.364859 4.432384 3.023700 2.263533 1.428892 3.600304 0.000000 1.229601 3.361949 2.524857 3.687805 1.374241 4.528967 1.495415 2.657058 3.084637 3.743858 0.000000 3.657264 6.145090 2.476425 3.272693 4.680649 6.866687 3.382000 4.450066 1.523031 4.354129 3.722483 0.000000 4.450978 1.231398 3.679275 3.706732 3.235274 1.388168 2.590501 1.471720 5.091293 2.588446 3.320885 5.776281 0.000000 2.797634 3.872617 4.947933 6.061080 1.476527 5.741916 3.815362 4.580417 5.342552 5.893621 2.472366 5.598227 4.535996 0.000000 6.662805 2.780743 6.008543 5.770048 5.334188 1.476293 5.009531 3.802585 7.450538 4.466890 5.618608 8.230649 2.492344 6.341651 0.000000 3.820027 6.471805 2.123636 2.616220 5.356295 6.526489 3.402077 4.310022 1.115717 3.905865 4.062451 2.185241 5.756880 6.381965 7.981926 0.000000 2.145706 5.760191 2.121632 3.321256 4.020698 6.292339 2.745527 4.046569 1.124886 4.266628 2.724055 2.191739 5.310045 4.804916 7.639398 1.809981 0.000000 5.635089 4.082517 3.209458 2.143059 5.353211 2.993748 3.315753 2.257724 4.563359 1.077940 4.774439 5.251638 2.982546 6.819292 4.319122 4.729927 5.291064 0.000000 3.330408 5.662833 2.772316 3.728279 3.988130 6.731321 3.234807 4.351927 2.185812 4.552679 3.279002 1.098433 5.508933 4.803389 7.998720 3.111620 2.540476 5.493142 0.000000 4.183599 7.169348 3.431636 4.222427 5.476219 7.912774 4.357008 5.496481 2.168143 5.384785 4.505139 1.097871 6.825235 6.210132 9.281659 2.516645 2.541905 6.268839 1.767143 0.000000 4.563963 6.329907 2.750118 3.098641 5.282337 6.905587 3.767815 4.554434 2.185727 4.183912 4.413423 1.098808 5.891297 6.334197 8.277753 2.559333 3.119706 4.924971 1.771684 1.771381 0.000000 3.220496 1.871700 3.942451 4.704397 1.037053 3.901063 2.630686 2.850560 4.858772 4.200009 2.117424 5.160544 2.592808 2.152850 4.582279 5.858647 4.746465 4.986814 4.469669 6.061967 5.581662 0.000000 5.824943 3.193021 4.513070 4.025208 5.154128 1.012700 3.884181 2.604249 5.954069 2.776149 4.904459 6.903421 2.109442 6.421693 2.134536 6.275486 6.273873 2.556335 6.928975 7.924747 6.892107 4.653462 0.000000 3.509744 3.872218 5.651984 6.681385 2.134758 5.668616 4.407987 4.956498 6.180005 6.347611 3.160513 6.582513 4.626602 1.103310 6.049283 7.169604 5.613495 7.201521 5.840091 7.224491 7.300714 2.518477 6.401380 0.000000 2.374358 4.766470 5.001163 6.239514 2.141648 6.432148 4.062298 5.063473 5.114175 6.281764 2.575692 5.414621 5.250739 1.108468 7.144337 6.107028 4.386695 7.277822 4.689425 5.864324 6.289474 3.053978 7.000794 1.788952 0.000000 3.596444 4.301193 5.529898 6.617664 2.122094 6.379997 4.464076 5.192482 5.862177 6.461937 3.228835 5.841556 5.114518 1.103115 6.912479 6.951382 5.413548 7.360192 4.907820 6.416318 6.515821 2.538131 7.124896 1.794818 1.790721 0.000000 6.946090 3.513193 6.529945 6.348439 5.790471 2.133933 5.524667 4.426253 7.924035 5.109447 6.019900 8.843299 3.206071 6.672407 1.102645 8.403352 8.004223 4.996900 8.650393 9.857238 8.975012 5.155786 2.521336 6.246126 7.398260 7.347896 0.000000 6.583461 2.342463 6.258469 6.195156 4.945028 2.135318 5.111152 4.043038 7.656917 4.937425 5.493867 8.306966 2.582853 5.807626 1.110014 8.317572 7.784263 4.933781 7.930702 9.353748 8.401301 4.098138 3.028306 5.448858 6.710777 6.265911 1.787324 0.000000 7.583307 3.556747 6.617128 6.185506 6.234021 2.131191 5.744143 4.426435 8.093453 4.829180 6.501901 8.807013 3.225401 7.298135 1.102532 8.567719 8.400036 4.444526 8.612895 9.881679 8.728208 5.420515 2.525734 7.052865 8.132376 7.795331 1.797223 1.788095 0.000000 0.7963940 0.4591328 0.3136327 -14.01181 -10.01705 -10.00344 -9.95500 -9.93635 -9.93372 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0.85168 0.87381 0.89059 0.91490 0.91587 0.93063 0.94248 0.95619 0.97275 0.98274 1.01269 1.03361 1.05764 1.06348 1.07666 1.08695 1.09015 1.10443 1.10711 1.12494 1.14850 1.16141 1.17393 1.18452 1.19025 1.22557 1.31741 1.35139 1.36580 1.45078 1.50502 1.68117 1.72558 22.29449 22.51616 22.53405 22.55495 22.56009 22.58149 22.61073 22.63705 22.73353 31.44361 31.46090 31.49528 31.52437 41.55017 41.57662 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 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0.84681 0.78491 0.04798 0.08572 0.11367 1.17424 0.81444 0.73100 0.69832 0.94715 0.78314 0.95972 0.21093 0.09082 0.21307 1.17424 0.81446 0.73078 0.69808 0.80903 0.92561 0.95542 0.10696 0.19273 0.21050 0.50660 0.26009 0.49363 0.22681 0.51679 0.20847 0.51204 0.25509 0.51128 0.26489 0.51095 0.25344 0.46631 0.15844 0.49777 0.18234 0.51169 0.25638 0.50174 0.22932 0.51221 0.25985 0.51203 0.25668 0.49980 0.22351 0.51233 0.25759 -2.7826 -0.3894 0.2595 2.8217 -72.3913 -88.1736 -92.7083 2.4069 6.0694 2.7179 12.0331 -3.7492 -8.2839 2.4069 6.0694 2.7179 -80.1044 55.5669 -50.4568 -16.4964 -29.7236 -17.7966 -9.8728 -0.5741 -10.0895 11.1843 -2442.6152 -1596.9167 -293.1820 47.9151 92.7249 168.8050 -34.1646 93.1214 -41.2298 -702.3256 -522.1730 -316.7068 2.1153 38.9739 29.4764 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 0 196.12189999999993 AuxInfo=1/0/N:12,15,14,9,10,8,7,13,11,6,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,12.2,14.1,15.1/rA:29O1O1NN2NNC3C3CC3C3CC3CCHHHHHHHHHHHHHH/rB:;;s3;;;s3;s7;s3;s4s8;s1s5s7;s9;s2s6s8;s5;s6;s9;s9;s10;s12;s12;s12;s5;s6;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.650463 0.000000 2.883865 4.425420 0.000000 4.254467 4.742924 1.390432 0.000000 2.335703 2.685121 3.704684 4.745949 0.000000 5.927307 2.315204 4.611125 4.265627 4.578120 0.000000 2.429225 3.140355 1.390427 2.316170 2.439345 3.784856 0.000000 3.798483 2.445034 2.247461 2.315495 3.121817 2.425172 1.431707 0.000000 2.853167 5.735853 1.484000 2.448308 4.456010 6.090966 2.608869 3.712070 0.000000 4.632938 3.738330 2.175434 1.360305 4.448377 2.938551 2.270818 1.430638 3.568882 0.000000 1.281441 3.385356 2.517784 3.732228 1.370116 4.731134 1.509298 2.706428 3.122528 3.769575 0.000000 3.330652 6.231028 2.507312 3.351348 4.801560 6.862997 3.368330 4.469622 1.540367 4.390673 3.642337 0.000000 4.668261 1.285509 3.705540 3.733505 3.235118 1.381060 2.639730 1.483325 5.141394 2.587288 3.428504 5.810504 0.000000 2.842555 3.781013 4.975287 6.125388 1.465590 5.855077 3.818790 4.580927 5.464953 5.905518 2.471192 5.670241 4.562485 0.000000 7.079110 2.825175 6.039010 5.725355 5.414008 1.467455 5.104521 3.812082 7.513037 4.387149 5.848008 8.228816 2.498055 6.503955 0.000000 3.859969 6.486057 2.065706 2.448849 5.453633 6.494033 3.393172 4.251165 1.101992 3.755210 4.116495 2.191457 5.726236 6.506963 7.953324 0.000000 2.221961 5.886356 2.099707 3.265033 4.227874 6.447337 2.825060 4.103461 1.099100 4.228827 2.869289 2.178852 5.425996 5.032351 7.822642 1.810578 0.000000 5.719981 4.231025 3.206073 2.111679 5.391781 2.856690 3.340306 2.281415 4.516262 1.089804 4.823313 5.284608 2.997458 6.855267 4.186547 4.538473 5.237231 0.000000 2.809114 5.788892 2.815596 3.874456 4.104376 6.779532 3.218626 4.415622 2.187185 4.664739 3.117085 1.102930 5.592208 4.825606 8.056075 3.105306 2.495921 5.625041 0.000000 3.913366 7.284739 3.449768 4.248257 5.666966 7.928312 4.370394 5.523535 2.171982 5.391345 4.487676 1.104741 6.880474 6.376476 9.306632 2.517894 2.532398 6.258588 1.784769 0.000000 4.208812 6.334575 2.760857 3.186105 5.310052 6.768983 3.682632 4.500421 2.195436 4.194350 4.255381 1.104229 5.825505 6.306669 8.124554 2.552505 3.101303 4.935533 1.801486 1.791883 0.000000 3.256222 1.671261 3.939074 4.725895 1.047738 3.745829 2.566467 2.731658 4.955637 4.140999 2.085966 5.329090 2.431414 2.186404 4.460469 5.881609 4.899719 4.951479 4.702488 6.292364 5.660819 0.000000 6.199119 3.218841 4.483839 3.878195 5.189148 1.020133 3.938763 2.553426 5.944791 2.565022 5.093914 6.827605 2.072883 6.534636 2.152870 6.178171 6.372988 2.221313 6.908246 7.858819 6.681175 4.474735 0.000000 3.570612 3.907414 5.648704 6.730232 2.127670 5.929953 4.425825 5.011189 6.230173 6.386788 3.178375 6.611229 4.766654 1.106292 6.410242 7.217197 5.727741 7.281900 5.833393 7.318786 7.263541 2.573139 6.649186 0.000000 2.362983 4.693947 4.968841 6.249546 2.096110 6.619714 4.031273 5.055729 5.161080 6.261535 2.532305 5.327124 5.305396 1.101532 7.399360 6.204161 4.568619 7.282990 4.478971 5.876243 6.108513 3.047813 7.196305 1.797394 0.000000 3.632615 4.056063 5.609168 6.714729 2.123183 6.289359 4.459371 5.128907 6.092395 6.450886 3.220089 6.052317 4.995545 1.105514 6.822017 7.169452 5.768535 7.356064 5.098249 6.759370 6.591046 2.574653 7.048721 1.794383 1.800177 0.000000 7.543131 3.542276 6.594773 6.279495 5.959708 2.132252 5.681264 4.441485 8.048670 4.977118 6.372936 8.910570 3.208312 6.972476 1.105573 8.433837 8.270037 4.756926 8.776468 9.959810 8.880058 5.069815 2.547942 6.729675 7.840784 7.392194 0.000000 6.891006 2.333616 6.252080 6.153683 4.966144 2.084732 5.146183 4.015903 7.686562 4.868406 5.639061 8.288134 2.547458 5.899696 1.100805 8.260656 7.924695 4.855726 7.969915 9.369616 8.241014 3.955367 3.005193 5.759370 6.876988 6.102481 1.794245 0.000000 7.905413 3.618770 6.614322 6.130476 6.258867 2.130390 5.796335 4.430962 8.095806 4.771263 6.657763 8.719130 3.239174 7.384878 1.105370 8.478174 8.522029 4.357488 8.588614 9.809454 8.482192 5.280457 2.556052 7.365883 8.291509 7.611479 1.799690 1.797807 0.000000 0.7960993 0.4525784 0.3023574 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= 174 174 174 174 174 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 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= 7021 NPrTT= 35868 LenC2= 6450 LenP2D= 21454. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.30D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 174 174 174 174 174 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -719.594672780838 -719.363952835104 0.230719945734 -719.775079886677 -0.411127051573 -719.842243580977 -0.067163694300 -719.901610361224 -0.059366780247 -719.914669289977 -0.013058928753 -719.916153090286 -0.001483800309 -719.916383536354 -0.000230446068 -719.916413627405 -0.000030091051 -719.916416890114 -0.000003262709 -719.916364299010 0.000052591104 -719.916363979015 0.000000319995 -719.916364615714 -0.000000636699 -719.916364675663 -0.000000059949 -719.916364690406 -0.000000014743 -719.916364691628 -0.000000001223 -719.916364691701 -0.000000000073 -719.916364691714 -0.000000000013 -719.916364691707 0.000000000006 -719.916364692 19 7.170012436063e+02 -3.723000057120e+03 1.265022665466e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 402653184 MDV= 275631043 LenX= 275631043 LenY= 275598918 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.09476259e+00 -1.53206404e-01 1.02094937e-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 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.050434077 0.011782341 -0.044244096 0.004185441 0.056730765 0.035861878 0.003459550 0.020475823 -0.007585567 -0.006153032 -0.030713628 0.002197202 -0.000185712 0.014533978 0.002697887 -0.009698120 0.010001258 0.007089536 0.000789333 0.001661198 0.003838660 -0.000244421 -0.006806275 0.000159761 0.002936453 0.002253850 -0.015543172 0.010629178 0.012675657 -0.005595637 -0.040976061 -0.009341604 0.038634635 0.004991445 -0.001220668 0.007761874 -0.009985655 -0.046836993 -0.031624532 0.002969390 -0.000905539 -0.000424366 0.000405373 0.001680671 0.002627399 -0.005892710 0.004659324 0.006025054 -0.006393211 -0.010552482 0.008885282 -0.002469608 -0.007604378 0.001402366 -0.001364117 0.004301555 0.000657797 0.004245149 -0.000180885 -0.002544068 -0.002030083 -0.003692164 0.000797125 0.000187569 -0.007005304 -0.005779981 0.005431858 -0.005281478 -0.003892095 -0.001952175 0.001070362 0.000080876 -0.004158294 -0.005027472 0.002399815 -0.000298502 0.001216560 0.001450505 -0.001074942 -0.000193465 -0.001970297 0.004247200 -0.006178736 -0.003515273 -0.002035372 -0.001502271 0.000151433 0.056730765 0.014828068 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -719.929827866057 -719.929869739672 -0.000041873615 -719.929865132156 0.000004607516 -719.929870442665 -0.000005310509 -719.929870520071 -0.000000077406 -719.929870550112 -0.000000030041 -719.929870556256 -0.000000006144 -719.929870556343 -0.000000000087 -719.929870556394 -0.000000000051 -719.929870556372 0.000000000022 -719.929870556 10 7.165859552184e+02 -3.710352655116e+03 1.258926634053e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 402653184 MDV= 275631043 LenX= 275631043 LenY= 275598918 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= 15931 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 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 V V V V V V V V V V V V V 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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6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 N 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 N 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13250 0.85922 0.96695 0.87264 1.02385 1.29630 1.06100 0.25452 0.46857 0.38595 1.13246 0.85928 0.96062 0.88241 1.29926 1.02908 1.06766 0.48376 0.24365 0.39176 1.15936 0.83080 0.84102 0.74841 0.99658 0.93434 1.09051 0.11857 0.08932 0.38389 1.16009 0.82998 0.91329 0.81425 0.91237 1.00395 0.90069 0.02841 0.18123 0.28890 1.15918 0.83110 0.82648 0.73186 1.04844 0.95147 1.10394 0.23977 0.08844 0.40347 1.15914 0.83122 0.82444 0.70407 0.95448 1.02311 1.13461 0.09674 0.23921 0.41338 1.17436 0.81393 0.75696 0.42578 0.88099 0.85835 0.83135 -0.06838 -0.06004 0.18715 1.17425 0.81398 0.74421 0.47570 0.89044 0.89414 0.85909 -0.06265 -0.10496 0.26088 1.17432 0.81424 0.74103 0.62801 0.72436 0.99061 0.92311 0.04966 0.16704 0.12100 1.17434 0.81412 0.76206 0.52630 0.88534 0.91502 0.81396 0.14238 0.14039 0.24543 1.17449 0.81404 0.78650 0.22656 0.84539 0.87658 0.78172 0.06185 0.09742 0.14613 1.17424 0.81438 0.72758 0.68084 0.90424 0.93794 0.86941 0.18435 0.23196 0.14131 1.17452 0.81396 0.78777 0.24890 0.88519 0.84241 0.75988 0.04421 0.05828 0.13925 1.17423 0.81443 0.73194 0.69898 0.95203 0.79088 0.95157 0.20774 0.09249 0.20758 1.17423 0.81445 0.73218 0.69933 0.80378 0.94138 0.94913 0.09902 0.19662 0.20250 0.51224 0.25726 0.50459 0.22123 0.51374 0.23223 0.50891 0.24450 0.50880 0.27080 0.50920 0.26723 0.45852 0.15606 0.49577 0.18447 0.51035 0.26011 0.50424 0.22604 0.51084 0.26126 0.51047 0.25772 0.50286 0.21556 0.51062 0.25839 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 N N N N C C C C C C C C C H H H H H H H H H H H H H H -0.321495 -0.349940 -0.192813 -0.033153 -0.384154 -0.380405 0.199548 0.054925 -0.333364 -0.419340 0.189322 -0.666247 0.245625 -0.621876 -0.612617 0.230506 0.274185 0.254037 0.246582 0.220391 0.223576 0.385422 0.319758 0.229532 0.269719 0.227894 0.231808 0.281577 0.230995 0.00000 -1.48334491e+00 -4.53568664e-01 7.00234437e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7703 -1.1529 0.1780 3.9466 -75.0923 -88.1833 -91.5993 2.5261 4.0077 1.1178 9.8660 -3.2250 -6.6410 2.5261 4.0077 1.1178 -106.4547 43.1086 -46.4415 -16.5179 -42.4367 -12.5732 -10.4517 -0.2929 -8.8327 8.8487 -2554.1978 -1618.0935 -246.6744 25.9021 76.7533 148.9942 -67.5526 83.1395 -74.3616 -733.4929 -525.0573 -317.4713 -9.7799 42.1025 25.5318 0 -719.9298706 4.29E-9 8.825E-5 7.3350999,-2.3976951,-4.9374048,1.8780717,2.9795957,0.8310667 C01 [X(C9H14N4O2)] -1.4833449 -0.4535687 0.0700234 @ -0.000034174 -0.000024104 0.000049722 -0.000049360 -0.000141524 -0.000004873 0.000221585 -0.000018613 0.000278545 -0.000058236 0.000209617 -0.000358077 0.000190079 -0.000019172 -0.000075701 -0.000025060 -0.000052631 -0.000036183 0.000124548 0.000172868 -0.000181501 -0.000062502 0.000018951 0.000020236 -0.000047661 -0.000133461 0.000050578 -0.000199456 -0.000102132 0.000238693 -0.000162737 0.000015231 -0.000087241 0.000004839 0.000024102 0.000009891 0.000103348 0.000072847 0.000008397 0.000070095 -0.000019834 -0.000016208 0.000030326 -0.000048803 -0.000022885 0.000035097 -0.000018765 -0.000007010 -0.000002810 0.000032940 0.000003130 0.000011892 0.000007318 0.000033473 0.000011582 -0.000042794 -0.000000435 0.000002343 0.000006827 0.000018959 0.000019685 0.000038357 -0.000020978 -0.000077646 -0.000038723 0.000028417 -0.000056895 0.000022866 0.000044580 -0.000020089 -0.000007155 -0.000011679 -0.000037802 0.000007572 0.000015197 0.000022335 0.000011202 0.000021602 -0.000005464 0.000029323 0.000022910 -0.000006815 -0.000004585 -0.000018052 -0.000001047 0.000002277 -0.000003507 196.12189999999993 AuxInfo=1/0/N:12,15,14,9,10,8,7,13,11,6,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,12.2,14.1,15.1/rA:29O1O1NN2NNC3C3CC3C3CC3CCHHHHHHHHHHHHHH/rB:;;s3;;;s3;s7;s3;s4s8;s1s5s7;s9;s2s6s8;s5;s6;s9;s9;s10;s12;s12;s12;s5;s6;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000193506 EM64L-G09RevD.01 22-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H14N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 196.12189999999993 0 1 AuxInfo=1/0/N:12,15,14,9,10,8,7,13,11,6,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,12.2,14.1,15.1/rA:29O1O1NN2NNC3C3CC3C3CC3CCHHHHHHHHHHHHHH/rB:;;s3;;;s3;s7;s3;s4s8;s1s5s7;s9;s2s6s8;s5;s6;s9;s9;s10;s12;s12;s12;s5;s6;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4704.inp" -scrdir="/scratch/" chk=000193506-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 000193506 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 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000354 0.000096 0.079444 0.018112 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.660978e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1014.9101980412 178 416 178 56 56 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 0 196.12189999999993 AuxInfo=1/0/N:12,15,14,9,10,8,7,13,11,6,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,12.2,14.1,15.1/rA:29O1O1NN2NNC3C3CC3C3CC3CCHHHHHHHHHHHHHH/rB:;;s3;;;s3;s7;s3;s4s8;s1s5s7;s9;s2s6s8;s5;s6;s9;s9;s10;s12;s12;s12;s5;s6;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.650462 0.000000 2.883866 4.425420 0.000000 4.254468 4.742925 1.390432 0.000000 2.335703 2.685120 3.704684 4.745949 0.000000 5.927307 2.315204 4.611125 4.265628 4.578120 0.000000 2.429225 3.140355 1.390427 2.316171 2.439345 3.784857 0.000000 3.798483 2.445034 2.247461 2.315495 3.121817 2.425172 1.431707 0.000000 2.853168 5.735853 1.484000 2.448307 4.456010 6.090967 2.608869 3.712070 0.000000 4.632938 3.738330 2.175433 1.360306 4.448377 2.938551 2.270818 1.430638 3.568881 0.000000 1.281441 3.385356 2.517785 3.732229 1.370115 4.731134 1.509297 2.706428 3.122529 3.769575 0.000000 3.330651 6.231027 2.507311 3.351347 4.801559 6.862997 3.368329 4.469621 1.540368 4.390672 3.642337 0.000000 4.668261 1.285509 3.705541 3.733506 3.235117 1.381060 2.639730 1.483326 5.141394 2.587288 3.428504 5.810504 0.000000 2.842555 3.781012 4.975287 6.125389 1.465591 5.855077 3.818790 4.580927 5.464954 5.905518 2.471192 5.670241 4.562484 0.000000 7.079109 2.825175 6.039010 5.725355 5.414008 1.467455 5.104522 3.812082 7.513037 4.387149 5.848008 8.228816 2.498055 6.503955 0.000000 3.859969 6.486056 2.065705 2.448848 5.453632 6.494033 3.393172 4.251164 1.101991 3.755210 4.116495 2.191458 5.726235 6.506963 7.953324 0.000000 2.221962 5.886355 2.099708 3.265033 4.227874 6.447337 2.825060 4.103460 1.099101 4.228826 2.869290 2.178852 5.425997 5.032352 7.822642 1.810578 0.000000 5.719981 4.231025 3.206073 2.111679 5.391780 2.856691 3.340306 2.281415 4.516261 1.089804 4.823312 5.284607 2.997458 6.855267 4.186546 4.538472 5.237230 0.000000 2.809114 5.788892 2.815595 3.874455 4.104376 6.779532 3.218625 4.415622 2.187185 4.664738 3.117085 1.102930 5.592208 4.825606 8.056075 3.105306 2.495921 5.625040 0.000000 3.913366 7.284739 3.449768 4.248257 5.666965 7.928313 4.370394 5.523535 2.171983 5.391345 4.487676 1.104742 6.880474 6.376476 9.306632 2.517894 2.532399 6.258588 1.784769 0.000000 4.208812 6.334575 2.760856 3.186104 5.310051 6.768983 3.682632 4.500420 2.195436 4.194349 4.255381 1.104229 5.825505 6.306669 8.124554 2.552505 3.101303 4.935532 1.801486 1.791884 0.000000 3.256222 1.671260 3.939075 4.725896 1.047738 3.745829 2.566467 2.731658 4.955637 4.140999 2.085966 5.329090 2.431413 2.186404 4.460469 5.881609 4.899719 4.951478 4.702488 6.292364 5.660819 0.000000 6.199119 3.218841 4.483839 3.878196 5.189148 1.020133 3.938764 2.553426 5.944791 2.565022 5.093914 6.827605 2.072883 6.534636 2.152869 6.178171 6.372988 2.221313 6.908246 7.858820 6.681175 4.474734 0.000000 3.570612 3.907414 5.648705 6.730232 2.127671 5.929954 4.425825 5.011190 6.230173 6.386788 3.178375 6.611228 4.766654 1.106292 6.410242 7.217197 5.727741 7.281900 5.833393 7.318786 7.263541 2.573140 6.649186 0.000000 2.362983 4.693946 4.968841 6.249546 2.096110 6.619714 4.031272 5.055729 5.161080 6.261534 2.532304 5.327123 5.305395 1.101532 7.399360 6.204161 4.568619 7.282990 4.478971 5.876242 6.108513 3.047813 7.196305 1.797393 0.000000 3.632614 4.056063 5.609168 6.714729 2.123183 6.289360 4.459370 5.128907 6.092395 6.450886 3.220088 6.052316 4.995545 1.105514 6.822018 7.169452 5.768535 7.356064 5.098248 6.759369 6.591046 2.574653 7.048721 1.794383 1.800177 0.000000 7.543131 3.542277 6.594774 6.279496 5.959708 2.132252 5.681264 4.441486 8.048671 4.977119 6.372937 8.910570 3.208312 6.972476 1.105574 8.433837 8.270037 4.756927 8.776468 9.959810 8.880058 5.069815 2.547942 6.729676 7.840784 7.392194 0.000000 6.891005 2.333616 6.252080 6.153683 4.966143 2.084732 5.146183 4.015903 7.686562 4.868406 5.639060 8.288133 2.547457 5.899696 1.100805 8.260655 7.924694 4.855726 7.969915 9.369616 8.241014 3.955366 3.005192 5.759370 6.876987 6.102481 1.794245 0.000000 7.905413 3.618771 6.614322 6.130476 6.258867 2.130389 5.796335 4.430962 8.095805 4.771263 6.657763 8.719129 3.239174 7.384878 1.105370 8.478174 8.522029 4.357488 8.588613 9.809454 8.482192 5.280457 2.556051 7.365884 8.291509 7.611479 1.799691 1.797808 0.000000 C9H14N4O2 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 0 196.12189999999993 AuxInfo=1/0/N:12,15,14,9,10,8,7,13,11,6,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,12.2,14.1,15.1/rA:29O1O1NN2NNC3C3CC3C3CC3CCHHHHHHHHHHHHHH/rB:;;s3;;;s3;s7;s3;s4s8;s1s5s7;s9;s2s6s8;s5;s6;s9;s9;s10;s12;s12;s12;s5;s6;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7960992 0.4525784 0.3023574 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= 7021 NPrTT= 35868 LenC2= 6450 LenP2D= 21454. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.30D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 174 174 174 174 174 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -719.605981602327 -718.984737088192 0.621244514135 -719.549371081504 -0.564633993312 -719.765367042936 -0.215995961432 -719.896224135850 -0.130857092914 -719.921084713406 -0.024860577556 -719.928590163305 -0.007505449899 -719.929715670322 -0.001125507016 -719.929833818705 -0.000118148383 -719.929845418781 -0.000011600076 -719.929879202232 -0.000033783451 -719.929876425095 0.000002777137 -719.929879853342 -0.000003428246 -719.929879820185 0.000000033156 -719.929879902076 -0.000000081891 -719.929879910870 -0.000000008793 -719.929879911669 -0.000000000799 -719.929879911717 -0.000000000049 -719.929879911695 0.000000000022 -719.929879912 19 7.165859379946e+02 -3.710352561709e+03 1.258926545762e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890018. IVT= 116092 IEndB= 116092 NGot= 402653184 MDV= 275630747 LenX= 275630747 LenY= 275598622 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= 15931 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= 402652712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782548. 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= 15931 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= 7.59D-15 1.11D-09 XBig12= 3.16D+02 1.00D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.59D-15 1.11D-09 XBig12= 1.53D+02 2.02D+00. 87 vectors produced by pass 2 Test12= 7.59D-15 1.11D-09 XBig12= 3.56D-01 5.52D-02. 87 vectors produced by pass 3 Test12= 7.59D-15 1.11D-09 XBig12= 1.43D-04 9.10D-04. 57 vectors produced by pass 4 Test12= 7.59D-15 1.11D-09 XBig12= 1.85D-08 1.05D-05. 7 vectors produced by pass 5 Test12= 7.59D-15 1.11D-09 XBig12= 2.15D-12 1.43D-07. 2 vectors produced by pass 6 Test12= 7.59D-15 1.11D-09 XBig12= 6.90D-16 2.12D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 414 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.409 0.751 154.267 -2.984 4.941 78.131 313.670 -5.037 299.348 -24.403 20.874 128.667 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1384.200S 2017-10-22T12:23:46.000+02:00 -18.75282 -18.72489 -14.08846 -14.04633 -14.03588 -14.00893 -10.02630 -10.00338 -9.96684 -9.93997 -9.93914 -9.93425 -9.93211 -9.91543 -9.88580 -0.97891 -0.96319 -0.93550 -0.86057 -0.82908 -0.78264 -0.74539 -0.69050 -0.65897 -0.64259 -0.59644 -0.57640 -0.55544 -0.53900 -0.50822 -0.50642 -0.46245 -0.44308 -0.42336 -0.41818 -0.41181 -0.40334 -0.40259 -0.39068 -0.38399 -0.38004 -0.36006 -0.35751 -0.34755 -0.33917 -0.33341 -0.32774 -0.32279 -0.30518 -0.25566 -0.24119 -0.23696 -0.23158 -0.22730 -0.20451 -0.20110 -0.08170 -0.04780 0.00665 0.04107 0.06437 0.08301 0.09462 0.09993 0.10501 0.10835 0.11066 0.11212 0.12403 0.13761 0.14712 0.15906 0.16113 0.16442 0.17019 0.17315 0.18265 0.18935 0.19216 0.19547 0.20880 0.21121 0.21876 0.22618 0.24034 0.24647 0.25110 0.25252 0.26074 0.26710 0.27529 0.28020 0.29468 0.30361 0.30682 0.32232 0.32348 0.33647 0.34403 0.36148 0.38317 0.38984 0.39066 0.40868 0.41771 0.42193 0.43078 0.44041 0.46113 0.46948 0.48601 0.50314 0.50876 0.52458 0.54249 0.55196 0.56655 0.57989 0.60048 0.60521 0.62621 0.65335 0.66153 0.67628 0.71022 0.73289 0.74708 0.78680 0.82615 0.83748 0.85742 0.86944 0.89131 0.90753 0.92105 0.92948 0.94190 0.97065 0.98438 1.00115 1.02890 1.05043 1.05212 1.05963 1.07447 1.08758 1.10163 1.10779 1.12788 1.14585 1.14945 1.16590 1.17051 1.19974 1.22280 1.23976 1.32894 1.37365 1.40520 1.44949 1.53376 1.70362 1.73548 22.28311 22.51855 22.52618 22.55522 22.55890 22.57440 22.60314 22.63452 22.71623 31.45265 31.46160 31.50515 31.52120 41.55271 41.57935 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 N N N N C C C C C C C C C H H H H H H H H H H H H H H -0.321390 -0.349950 -0.192836 -0.033130 -0.384011 -0.380355 0.199690 0.054903 -0.333447 -0.419399 0.189027 -0.666156 0.245622 -0.622139 -0.612678 0.230510 0.274208 0.254068 0.246547 0.220371 0.223561 0.385444 0.319771 0.229593 0.269802 0.227952 0.231819 0.281587 0.231017 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 O O N N N N C C C C C C C C C -0.321390 -0.349950 -0.192836 -0.033130 0.001433 -0.060584 0.199690 0.054903 0.171270 -0.165332 0.189027 0.024323 0.245622 0.105209 0.131744 0.00000 -1.41641147e+00 -6.35901376e-01 2.19673788e-02 1.79409388e+02 7.50896219e-01 1.54267394e+02 -2.98440529e+00 4.94100164e+00 7.81307502e+01 -4.8280 -0.0004 0.0005 0.0006 4.7337 8.2419 39.1003 53.4821 59.6481 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 39.0169 53.4591 59.6467 64.1461 79.1693 93.7572 133.0999 146.0922 156.9200 183.0157 208.9704 228.5829 267.6744 312.6001 330.5029 340.0626 357.5700 380.8924 420.2227 471.0417 539.1039 584.6732 629.5725 648.8182 693.4938 719.6887 765.6827 776.7783 790.2193 804.3435 835.6568 942.4321 946.6091 966.3800 990.0363 1035.0358 1081.7772 1092.7914 1117.5781 1122.2145 1137.7403 1140.2973 1162.0789 1186.7812 1210.9365 1249.4061 1279.8840 1315.8677 1345.3764 1359.3091 1380.0092 1387.0372 1410.8707 1418.5209 1426.9658 1446.3200 1457.2592 1469.5390 1470.2670 1481.2761 1485.8779 1487.0358 1492.0161 1536.0099 1565.7138 1587.3004 1628.4555 2977.3804 2983.1425 2993.3500 3050.4358 3055.5254 3062.6908 3074.9040 3091.0851 3100.8587 3110.8785 3119.5042 3132.3856 3206.3818 3570.6687 3.4565 1.1632 3.5003 2.7049 3.6187 1.1594 3.4289 3.7893 3.9576 3.0927 1.5887 1.9745 6.6027 4.1707 4.6607 4.4151 3.7754 7.4738 3.7012 5.4964 4.4029 1.2006 5.0956 7.5610 4.2297 8.2687 5.8661 3.1690 1.3656 3.6577 1.5031 3.2603 1.1283 3.9480 2.8530 2.9478 3.7077 2.2613 1.3095 1.2918 1.6400 2.0013 2.1920 1.9298 2.8505 2.2744 3.9387 1.8198 4.0168 1.3072 2.2659 1.3977 1.2135 1.2680 3.0039 1.2648 1.3400 1.0491 1.0589 1.0499 1.0569 1.1099 2.1236 2.3323 4.0248 5.3993 1.5941 1.0353 1.0354 1.0351 1.0613 1.1011 1.1024 1.0941 1.0999 1.0989 1.0973 1.0980 1.1052 1.0972 1.0775 0.0031 0.0020 0.0073 0.0066 0.0134 0.0060 0.0358 0.0477 0.0574 0.0610 0.0409 0.0608 0.2787 0.2401 0.3000 0.3008 0.2844 0.6388 0.3851 0.7185 0.7539 0.2418 1.1900 1.8753 1.1985 2.5233 2.0263 1.1266 0.5024 1.3943 0.6185 1.7061 0.5957 2.1723 1.6476 1.8606 2.5564 1.5910 0.9636 0.9585 1.2508 1.5332 1.7441 1.6014 2.4627 2.0918 3.8014 1.8565 4.2836 1.4231 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