Gaussian 09 GINC-KIMIK2063 CBGUSER 000269726 EM64L-G09RevD.01 27-Feb-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 192.1298999999999 0 1 AuxInfo=1/0/N:14,15,12,13,11,8,9,5,7,6,10,4,3,1,2/E:(6,7)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,11.3,12.2,13.2/rA:27OON2N2CC3C3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;;s5;s6;s1s5;s2s5;s3s7;s4s6;s7;s10;s12;s13s14;s5;s8;s8;s9;s9;s11;s12;s13;s14;s15;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25478.inp" -scrdir="/scratch/" chk=000269726.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 000269726 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 16 16 14 14 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 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 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 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 (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 1 1 2 2 3 3 4 5 5 5 5 6 6 7 7 8 8 9 9 10 11 12 12 13 13 14 14 15 8 26 9 27 4 10 11 6 8 9 16 7 11 10 12 17 18 19 20 13 21 14 22 15 23 15 24 25 1.4275 0.979 1.4286 0.9829 1.2638 1.4087 1.4012 1.5068 1.5426 1.5471 1.1249 1.4402 1.3813 1.4229 1.4288 1.1065 1.108 1.108 1.1038 1.4291 1.0946 1.3732 1.094 1.3723 1.0925 1.4264 1.091 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 4 3 6 6 6 8 8 9 5 5 7 6 6 10 1 1 1 5 5 17 2 2 2 5 5 19 3 3 7 4 4 6 7 7 14 10 10 15 12 12 15 13 13 14 1 2 3 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 26 27 10 11 8 9 16 9 16 16 7 11 11 10 12 12 5 17 18 17 18 18 5 19 20 19 20 20 7 13 13 6 21 21 14 22 22 15 23 23 15 24 24 14 25 25 111.0829 110.5609 121.1196 121.7277 113.5314 110.3875 108.552 109.0526 107.8798 107.2154 120.3053 122.2305 117.459 117.2396 124.5914 118.1684 112.4114 108.8857 102.5184 110.7451 112.6599 109.2722 110.3023 102.6025 110.128 111.6045 112.1144 109.6875 120.512 118.8346 120.6534 121.9343 114.6577 123.3911 120.4316 118.7805 120.7874 119.4378 118.3727 122.1895 120.8894 120.5826 118.5281 120.4192 120.8232 118.7576 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 26 27 27 27 10 4 4 3 3 8 8 9 9 16 16 6 6 6 9 9 9 16 16 16 6 6 6 8 8 8 16 16 16 5 5 11 11 5 5 7 7 6 6 12 12 6 6 10 10 3 3 7 7 7 7 22 22 10 10 23 23 12 12 24 24 1 1 1 2 2 2 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 8 8 8 9 9 9 4 10 10 11 11 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 5 17 18 5 19 20 11 7 13 6 21 7 11 7 11 7 11 1 17 18 1 17 18 1 17 18 2 19 20 2 19 20 2 19 20 10 12 10 12 4 21 4 21 3 13 3 13 14 22 14 22 15 23 15 23 15 24 15 24 14 25 14 25 13 25 13 25 -53.6207 69.4745 -174.8491 -73.4905 167.4976 50.7795 -0.1796 0.7647 -179.3524 -0.6528 177.9003 149.4629 -31.3857 -87.7392 91.4122 29.5047 -151.344 -45.8814 -167.9277 69.3483 -169.4116 68.5421 -54.1819 74.4577 -47.5886 -170.3126 78.1393 -168.4869 -44.9798 -156.4826 -43.1089 80.3983 -39.9277 73.4461 -163.0467 178.9364 -1.3307 -0.2546 179.4783 -178.3303 3.2446 0.844 -177.5811 -0.5211 179.5981 179.7283 -0.1524 -179.5646 0.705 0.166 -179.5643 -179.8359 0.2401 0.0468 -179.8771 -0.0748 179.9344 179.6501 -0.3407 0.0491 -179.9149 179.97 0.006 -0.0357 179.9291 179.9553 -0.0799 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 162 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 27 27 27 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= 6555 NPrTT= 33762 LenC2= 6154 LenP2D= 21206. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 5.73D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00229 0.00253 0.00494 0.00913 0.01337 0.01468 0.01702 0.01713 0.01854 0.01952 0.01992 0.02073 0.02090 0.02101 0.02163 0.02257 0.02266 0.02524 0.04016 0.04604 0.04910 0.05061 0.05684 0.06120 0.06187 0.11788 0.12038 0.14066 0.14271 0.15236 0.15879 0.15995 0.16000 0.16004 0.16050 0.16690 0.17694 0.19252 0.21322 0.21996 0.22522 0.22710 0.24138 0.24570 0.24846 0.25132 0.27334 0.28589 0.29573 0.30931 0.31910 0.32383 0.32838 0.32902 0.32989 0.33276 0.34341 0.34525 0.34645 0.34729 0.34834 0.38338 0.39263 0.40708 0.41038 0.41592 0.42925 0.43941 0.44466 0.48002 0.48650 0.49397 0.51057 0.51791 0.56809 RFO step: Lambda=-3.35715594D-07. 1 2 3 0.00130016 0.00000273 0.00000000 0.00000254 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 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 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 2.76612 1.87168 2.76289 1.87215 2.54880 2.64739 2.63213 2.88109 2.93206 2.95719 2.09535 2.72559 2.65322 2.73973 2.71661 2.09963 2.08625 2.08624 2.09880 2.70559 2.06371 2.63958 2.06679 2.63480 2.06804 2.70840 2.07024 2.06928 1.91201 1.91777 2.07511 2.08603 1.99601 1.93835 1.90118 1.88410 1.88101 1.85741 2.13244 2.12044 2.02971 2.03379 2.18640 2.06295 1.99405 1.93667 1.81973 1.88946 1.94204 1.87862 1.98741 1.81949 1.94472 1.90563 1.90640 1.89649 2.15456 2.02883 2.09977 2.18671 1.97095 2.12527 2.10033 2.09536 2.08745 2.09543 2.04908 2.13868 2.11261 2.08766 2.08291 2.09528 2.10021 2.08770 -0.98095 1.16096 -3.10452 -1.21387 2.99428 0.95193 -0.00911 0.02627 -3.12359 -0.01833 3.09940 2.66928 -0.51061 -1.47634 1.62695 0.56381 -2.61608 -0.86854 -3.03591 1.18627 -3.03535 1.08046 -0.98054 1.24809 -0.91929 -2.98028 1.20075 -3.05720 -0.98557 -2.88132 -0.85609 1.21554 -0.86603 1.15921 -3.05235 3.09563 -0.05685 -0.00954 3.12117 -3.07810 0.08935 0.02734 -3.08840 -0.01625 3.13393 3.13542 0.00242 -3.12867 0.02363 0.00187 -3.12901 -3.13759 0.00517 -0.00399 3.13877 -0.00466 3.14045 3.12627 -0.01181 0.00126 -3.14011 -3.14156 0.00025 0.00310 -3.13871 3.14119 -0.00062 0.00004 0.00006 0.00004 0.00007 -0.00001 0.00019 0.00019 0.00001 0.00008 0.00001 -0.00003 0.00003 -0.00008 -0.00006 -0.00005 0.00002 -0.00001 -0.00001 0.00002 -0.00008 0.00000 0.00011 0.00001 0.00011 0.00000 -0.00006 0.00001 0.00000 -0.00004 -0.00006 -0.00002 -0.00002 0.00002 -0.00003 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00003 0.00002 -0.00002 0.00001 0.00005 0.00000 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00004 0.00004 0.00000 -0.00003 0.00003 -0.00002 0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 -0.00003 -0.00002 -0.00002 0.00003 0.00003 0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00014 0.00008 -0.00026 0.00008 0.00011 0.00016 0.00003 0.00004 -0.00008 0.00004 0.00009 0.00003 0.00011 0.00005 -0.00002 0.00001 0.00010 -0.00003 0.00001 0.00003 0.00002 0.00002 0.00002 0.00012 0.00002 0.00003 -0.00008 -0.00003 0.00002 0.00000 -0.00014 0.00004 -0.00010 -0.00005 0.00008 0.00020 0.00014 -0.00004 -0.00010 0.00002 -0.00002 0.00000 -0.00016 0.00012 0.00024 -0.00019 0.00008 -0.00008 0.00016 0.00022 -0.00003 -0.00005 -0.00019 -0.00011 0.00001 -0.00003 0.00002 0.00005 -0.00001 -0.00004 -0.00003 -0.00006 0.00010 0.00002 -0.00010 0.00007 0.00001 0.00018 -0.00019 -0.00002 0.00014 -0.00012 -0.00138 -0.00165 -0.00156 0.00292 0.00275 0.00277 0.00009 -0.00018 -0.00014 0.00005 0.00019 -0.00094 -0.00115 -0.00108 -0.00129 -0.00087 -0.00109 0.00069 0.00079 0.00095 0.00077 0.00087 0.00104 0.00052 0.00062 0.00079 -0.00019 0.00014 -0.00013 -0.00038 -0.00005 -0.00031 -0.00021 0.00012 -0.00015 -0.00019 -0.00011 0.00002 0.00009 0.00010 -0.00005 -0.00010 -0.00025 0.00012 0.00008 0.00005 0.00001 -0.00010 -0.00027 -0.00003 -0.00019 -0.00002 -0.00005 0.00002 -0.00001 0.00002 0.00001 0.00019 0.00018 -0.00002 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00006 0.00000 0.00010 -0.00009 0.00035 0.00033 -0.00006 0.00028 0.00002 -0.00004 0.00006 -0.00020 -0.00017 -0.00011 0.00004 -0.00004 -0.00004 0.00005 -0.00017 0.00001 0.00013 0.00002 0.00016 0.00000 -0.00013 0.00001 -0.00003 -0.00021 -0.00033 0.00001 0.00000 0.00008 -0.00028 0.00000 0.00016 0.00014 -0.00010 -0.00009 -0.00004 0.00013 0.00003 -0.00003 0.00001 0.00031 0.00013 -0.00022 0.00002 -0.00025 -0.00002 0.00009 -0.00027 0.00009 -0.00004 0.00016 -0.00005 -0.00007 -0.00005 0.00012 -0.00010 -0.00008 0.00017 -0.00005 0.00016 -0.00011 -0.00005 0.00000 0.00005 0.00003 -0.00004 0.00000 -0.00005 0.00004 0.00001 -0.00254 -0.00219 -0.00227 0.00287 0.00305 0.00322 0.00002 -0.00014 -0.00021 0.00028 -0.00016 -0.00010 -0.00006 -0.00005 -0.00001 -0.00033 -0.00029 -0.00148 -0.00189 -0.00173 -0.00129 -0.00170 -0.00154 -0.00133 -0.00174 -0.00158 -0.00064 -0.00095 -0.00094 -0.00061 -0.00092 -0.00092 -0.00042 -0.00073 -0.00072 0.00032 0.00038 0.00029 0.00034 -0.00046 0.00001 -0.00043 0.00005 -0.00003 0.00005 -0.00008 0.00000 -0.00023 -0.00059 -0.00017 -0.00054 0.00026 0.00013 0.00018 0.00006 0.00016 0.00013 0.00052 0.00049 -0.00021 -0.00009 -0.00007 0.00005 0.00004 -0.00008 0.00007 -0.00005 0.00003 0.00014 -0.00014 0.00018 -0.00035 0.00043 0.00044 0.00010 0.00030 0.00006 -0.00012 0.00011 -0.00011 -0.00014 0.00001 0.00009 -0.00006 -0.00003 0.00015 -0.00020 0.00001 0.00016 0.00004 0.00018 0.00002 -0.00001 0.00003 0.00000 -0.00028 -0.00036 0.00004 0.00000 -0.00006 -0.00025 -0.00011 0.00011 0.00022 0.00010 0.00005 -0.00008 0.00003 0.00005 -0.00005 0.00001 0.00016 0.00025 0.00003 -0.00017 -0.00017 -0.00010 0.00025 -0.00005 0.00006 -0.00009 -0.00003 -0.00015 -0.00006 -0.00008 0.00014 -0.00004 -0.00009 0.00013 -0.00008 0.00010 -0.00001 -0.00003 -0.00009 0.00013 0.00004 0.00014 -0.00019 -0.00007 0.00018 -0.00011 -0.00393 -0.00384 -0.00383 0.00579 0.00580 0.00599 0.00011 -0.00031 -0.00035 0.00032 0.00003 -0.00104 -0.00121 -0.00112 -0.00130 -0.00120 -0.00138 -0.00080 -0.00110 -0.00078 -0.00052 -0.00083 -0.00050 -0.00081 -0.00111 -0.00079 -0.00083 -0.00081 -0.00107 -0.00099 -0.00097 -0.00123 -0.00063 -0.00061 -0.00087 0.00013 0.00026 0.00030 0.00043 -0.00036 -0.00004 -0.00053 -0.00020 0.00009 0.00013 -0.00003 0.00001 -0.00033 -0.00087 -0.00020 -0.00073 0.00024 0.00008 0.00020 0.00004 0.00018 0.00014 0.00071 0.00067 -0.00023 -0.00010 -0.00006 0.00007 0.00004 -0.00009 0.00008 -0.00005 2.76615 1.87182 2.76275 1.87233 2.54845 2.64782 2.63258 2.88119 2.93236 2.95725 2.09523 2.72570 2.65310 2.73959 2.71662 2.09972 2.08619 2.08622 2.09895 2.70539 2.06372 2.63974 2.06684 2.63497 2.06806 2.70839 2.07026 2.06928 1.91172 1.91741 2.07515 2.08604 1.99595 1.93810 1.90108 1.88421 1.88123 1.85751 2.13249 2.12035 2.02974 2.03384 2.18635 2.06295 1.99421 1.93692 1.81975 1.88929 1.94187 1.87852 1.98766 1.81944 1.94478 1.90554 1.90637 1.89634 2.15450 2.02875 2.09990 2.18666 1.97086 2.12541 2.10024 2.09546 2.08744 2.09539 2.04898 2.13881 2.11266 2.08780 2.08272 2.09521 2.10038 2.08759 -0.98487 1.15713 -3.10835 -1.20808 3.00009 0.95792 -0.00900 0.02596 -3.12394 -0.01800 3.09942 2.66825 -0.51183 -1.47746 1.62565 0.56261 -2.61746 -0.86933 -3.03701 1.18550 -3.03587 1.07964 -0.98104 1.24728 -0.92040 -2.98107 1.19992 -3.05801 -0.98664 -2.88232 -0.85706 1.21431 -0.86666 1.15860 -3.05321 3.09576 -0.05658 -0.00924 3.12161 -3.07846 0.08931 0.02681 -3.08860 -0.01616 3.13407 3.13539 0.00243 -3.12900 0.02276 0.00168 -3.12974 -3.13736 0.00525 -0.00379 3.13882 -0.00448 3.14059 3.12698 -0.01113 0.00104 -3.14021 3.14156 0.00032 0.00314 -3.13880 3.14126 -0.00068 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000189 0.000035 0.006214 0.001299 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.340761e-07 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 1 1 2 2 3 3 4 5 5 5 5 6 6 7 7 8 8 9 9 10 11 12 12 13 13 14 14 15 8 26 9 27 4 10 11 6 8 9 16 7 11 10 12 17 18 19 20 13 21 14 22 15 23 15 24 25 1.4638 0.9905 1.4621 0.9907 1.3488 1.4009 1.3929 1.5246 1.5516 1.5649 1.1088 1.4423 1.404 1.4498 1.4376 1.1111 1.104 1.104 1.1106 1.4317 1.0921 1.3968 1.0937 1.3943 1.0944 1.4332 1.0955 1.095 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 8 9 4 3 6 6 6 8 8 9 5 5 7 6 6 10 1 1 1 5 5 17 2 2 2 5 5 19 3 3 7 4 4 6 7 7 14 10 10 15 12 12 15 13 13 14 1 2 3 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 26 27 10 11 8 9 16 9 16 16 7 11 11 10 12 12 5 17 18 17 18 18 5 19 20 19 20 20 7 13 13 6 21 21 14 22 22 15 23 23 15 24 24 14 25 25 109.5499 109.8801 118.895 119.5209 114.3628 111.0591 108.9297 107.9509 107.7737 106.4217 122.1799 121.4922 116.294 116.5275 125.2717 118.1981 114.2508 110.9633 104.2627 108.2581 111.2708 107.637 113.8701 104.2491 111.4242 109.1847 109.2289 108.661 123.447 116.2435 120.3077 125.2891 112.9272 121.7692 120.34 120.0552 119.602 120.059 117.4035 122.5374 121.0438 119.6139 119.342 120.0506 120.333 119.6164 -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|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 26 26 27 27 27 10 4 4 3 3 8 8 9 9 16 16 6 6 6 9 9 9 16 16 16 6 6 6 8 8 8 16 16 16 5 5 11 11 5 5 7 7 6 6 12 12 6 6 10 10 3 3 7 7 7 7 22 22 10 10 23 23 12 12 24 1 1 1 2 2 2 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 8 8 8 9 9 9 4 10 10 11 11 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 5 17 18 5 19 20 11 7 13 6 21 7 11 7 11 7 11 1 17 18 1 17 18 1 17 18 2 19 20 2 19 20 2 19 20 10 12 10 12 4 21 4 21 3 13 3 13 14 22 14 22 15 23 15 23 15 24 15 24 14 25 14 25 13 25 13 -56.2041 66.5183 -177.8761 -69.5498 171.5599 54.5417 -0.5219 1.5051 -178.9685 -1.0501 177.5824 152.9386 -29.2559 -84.588 93.2175 32.3042 -149.8903 -49.7636 -173.945 67.9685 -173.9126 61.9059 -56.1806 71.5103 -52.6712 -170.7577 68.7979 -175.1649 -56.469 -165.0877 -49.0504 69.6455 -49.6196 66.4176 -174.8865 177.3663 -3.2571 -0.5465 178.8301 -176.362 5.1194 1.5663 -176.9523 -0.9309 179.5611 179.6465 0.1386 -179.2597 1.3537 0.1074 -179.2791 -179.7709 0.2961 -0.2286 179.8383 -0.267 179.9343 179.1223 -0.6764 0.0725 -179.915 180.0019 0.0145 0.1775 -179.835 179.9767 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.1298999999999 AuxInfo=1/0/N:14,15,12,13,11,8,9,5,7,6,10,4,3,1,2/E:(6,7)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,11.3,12.2,13.2/rA:27OON2N2CC3C3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;;s5;s6;s1s5;s2s5;s3s7;s4s6;s7;s10;s12;s13s14;s5;s8;s8;s9;s9;s11;s12;s13;s14;s15;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.891150 0.000000 4.952204 5.329692 0.000000 4.174141 5.189140 1.263795 0.000000 2.469139 2.442995 4.304298 3.824976 0.000000 2.887835 3.099247 2.798131 2.432851 1.506793 0.000000 4.034540 3.327656 2.458524 2.788042 2.556336 1.440239 0.000000 1.427524 3.740065 5.107617 4.329584 1.542622 2.550718 3.833434 0.000000 3.793680 1.428619 5.040259 4.575440 1.547095 2.507614 3.345694 2.516211 0.000000 4.929581 4.545638 1.408704 2.328487 3.836221 2.444339 1.422868 4.947273 4.565893 0.000000 3.009734 4.192951 2.328705 1.401159 2.529533 1.381314 2.411850 2.952986 3.360633 2.728736 0.000000 4.750637 3.096362 3.745312 4.212799 3.014456 2.540139 1.428804 4.428721 3.608850 2.446519 3.756544 0.000000 6.196674 5.359380 2.443086 3.607665 5.033162 3.768259 2.477981 6.241370 5.674787 1.429114 4.156863 2.826143 0.000000 6.003718 4.163255 4.205485 4.987203 4.387155 3.777606 2.431997 5.786150 4.889948 2.796902 4.840447 1.373168 2.428950 0.000000 6.638351 5.197396 3.694001 4.745115 5.241576 4.267048 2.829150 6.578333 5.798299 2.419353 5.006158 2.435393 1.372288 1.426358 0.000000 2.836637 2.527022 4.804721 4.551263 1.124942 2.148147 2.662885 2.170429 2.165453 4.056521 3.384824 2.603668 5.042384 3.922647 4.982053 0.000000 2.069917 3.958101 6.155871 5.426052 2.193873 3.493819 4.647858 1.106450 2.837873 5.873120 4.046058 4.981387 7.094934 6.326706 7.276130 2.433228 0.000000 1.987722 4.141139 5.199511 4.226814 2.219051 2.927101 4.345072 1.107955 2.749000 5.294802 2.883313 5.145192 6.672280 6.499371 7.168571 3.115790 1.805831 0.000000 4.055828 1.989833 6.101052 5.556872 2.209882 3.472468 4.365023 2.653109 1.108029 5.636186 4.264824 4.482775 6.733171 5.756540 6.775455 2.611538 2.544532 2.860693 0.000000 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1.65339 1.70897 22.27160 22.46873 22.51412 22.54972 22.56318 22.61144 22.64151 22.66048 22.67737 22.74064 22.77944 31.41223 31.60401 41.48109 41.48801 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 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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 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 1.13229 0.85954 0.94446 0.89052 1.24896 1.16492 1.05021 0.43536 0.38071 0.29742 1.13229 0.85954 0.94304 0.89573 1.04449 1.16958 1.24837 0.25139 0.42494 0.45536 1.15992 0.82998 0.90890 0.78200 1.04448 1.01177 0.82041 0.09366 0.16412 0.24219 1.15992 0.83004 0.90957 0.77682 0.88574 1.16796 0.82396 -0.08360 0.29667 0.26575 1.17427 0.81397 0.72030 0.63342 0.86729 0.90756 0.87559 0.04516 0.13550 0.05678 1.17436 0.81381 0.75626 0.37411 0.91261 0.92336 0.76368 -0.18073 -0.11663 0.19807 1.17430 0.81373 0.75183 0.45049 0.92554 0.92157 0.78128 -0.11675 -0.12856 0.22362 1.17437 0.81420 0.74005 0.63343 0.89603 0.96706 0.73543 0.12343 0.25276 0.07150 1.17440 0.81416 0.74576 0.62229 0.87319 0.89601 0.82427 0.15634 0.18985 0.09316 1.17435 0.81374 0.76386 0.41336 0.94130 0.86283 0.78734 0.00059 0.10970 0.21116 1.17438 0.81396 0.76035 0.57275 0.91516 0.90459 0.77930 0.16971 0.16993 0.20599 1.17433 0.81395 0.75194 0.54270 0.95258 0.91325 0.77156 0.11369 0.11305 0.24262 1.17438 0.81399 0.75713 0.54289 0.92846 0.93990 0.75185 0.13383 0.06024 0.20473 1.17439 0.81405 0.75535 0.54352 0.92493 0.93730 0.75543 -0.01844 0.15671 0.23074 1.17439 0.81412 0.75681 0.52345 0.94064 0.91886 0.76035 0.12085 -0.02525 0.22547 0.50729 0.26781 0.51687 0.26908 0.51512 0.27670 0.51448 0.26049 0.51612 0.26691 0.51353 0.21741 0.51412 0.20816 0.51066 0.22212 0.51715 0.24284 0.51692 0.24176 0.49342 0.16710 0.48962 0.14634 0.4445 -4.7091 1.1738 4.8736 -78.1097 -98.5670 -94.4344 6.9706 -1.6375 10.0916 12.2607 -8.1966 -4.0640 6.9706 -1.6375 10.0916 -45.2797 -38.5522 11.1656 -1.8657 -12.0967 21.6518 -25.9977 0.5865 7.0267 20.1187 -2139.2209 -1097.8902 -687.5782 18.5284 138.3499 81.8528 206.2758 126.3958 232.6375 -539.0476 -595.4390 -300.3832 81.9879 -10.5732 -4.2644 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 0 192.1298999999999 AuxInfo=1/0/N:14,15,12,13,11,8,9,5,7,6,10,4,3,1,2/E:(6,7)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,11.3,12.2,13.2/rA:27OON2N2CC3C3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;;s5;s6;s1s5;s2s5;s3s7;s4s6;s7;s10;s12;s13s14;s5;s8;s8;s9;s9;s11;s12;s13;s14;s15;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.049068 0.000000 5.158758 5.335163 0.000000 4.299762 5.194830 1.348766 0.000000 2.532919 2.537354 4.390755 3.868279 0.000000 3.008887 3.122420 2.868777 2.484125 1.524608 0.000000 4.187977 3.337076 2.510675 2.852071 2.597494 1.442321 0.000000 1.463769 3.836937 5.203078 4.353692 1.551577 2.585239 3.893888 0.000000 3.859061 1.462060 5.129648 4.638306 1.564880 2.547132 3.382014 2.520494 0.000000 5.097080 4.538779 1.400939 2.368095 3.887481 2.459692 1.449804 5.009220 4.614175 0.000000 3.124795 4.207821 2.368675 1.392865 2.555800 1.404022 2.417782 2.979489 3.422961 2.712091 0.000000 4.918746 3.162331 3.788232 4.284671 3.087427 2.557641 1.437571 4.527461 3.665178 2.477538 3.780688 0.000000 6.377305 5.351897 2.405483 3.645424 5.093409 3.783639 2.499361 6.317386 5.723850 1.431734 4.142511 2.851771 0.000000 6.201653 4.233740 4.228011 5.063859 4.483010 3.812525 2.458921 5.910531 4.966459 2.829127 4.869855 1.396808 2.449385 0.000000 6.842749 5.227945 3.691617 4.812842 5.329549 4.301196 2.862106 6.690660 5.867987 2.448194 5.022488 2.463731 1.394274 1.433223 0.000000 2.865075 2.679010 4.908811 4.608030 1.108810 2.156551 2.731569 2.164991 2.158560 4.145215 3.399790 2.724761 5.153454 4.075799 5.126462 0.000000 2.130924 4.008940 6.252343 5.449121 2.173036 3.514328 4.705655 1.111077 2.742977 5.940719 4.065600 5.084894 7.183444 6.465583 7.403875 2.426182 0.000000 2.039042 4.170772 5.239097 4.194189 2.206587 2.928636 4.355248 1.103997 2.737880 5.294542 2.878676 5.194173 6.680487 6.566412 7.215937 3.092621 1.787904 0.000000 4.077607 2.037401 6.188208 5.626848 2.191595 3.492287 4.365509 2.652684 1.103993 5.662062 4.338612 4.481223 6.752113 5.776708 6.800459 2.520662 2.411358 2.908338 0.000000 4.147971 2.134805 4.967174 4.318474 2.197082 2.760184 3.733415 2.829176 1.110637 4.722683 3.198631 4.317317 5.915270 5.569111 6.268322 3.080396 3.222576 2.598411 1.799155 0.000000 2.771696 4.660478 3.303433 2.077936 2.801910 2.185966 3.432973 2.656316 3.589901 3.798785 1.092070 4.720134 5.226635 5.890437 6.108107 3.768960 3.732299 2.223843 4.329061 3.203351 0.000000 4.737541 2.678796 4.697020 4.978662 2.771672 2.827760 2.199473 4.192386 3.228703 3.475444 4.205106 1.093700 3.945231 2.157898 3.450969 2.122055 4.528155 4.975986 3.835656 4.098026 4.988627 0.000000 7.137038 6.322978 2.570746 3.917520 6.026077 4.624935 3.472152 7.163745 6.652116 2.165587 4.717633 3.945502 1.094360 3.460119 2.187000 6.168418 8.089712 7.435297 7.709137 6.728036 5.758210 5.039090 0.000000 6.908110 4.613846 5.323006 6.142373 5.141528 4.710559 3.450844 6.571456 5.512981 3.924583 5.866294 2.159531 3.434113 1.095522 2.189312 4.560502 6.985014 7.307742 6.190953 6.229535 6.850656 2.478445 4.362410 0.000000 7.895843 6.145057 4.568863 5.775879 6.400878 5.396186 3.956954 7.770539 6.891330 3.445330 6.085603 3.446488 2.164520 2.191882 1.095014 6.142043 8.459612 8.310008 7.801947 7.299904 7.174743 4.341470 2.535984 2.511200 0.000000 0.990451 5.156967 5.364597 4.716396 2.705642 3.202181 4.122477 2.023337 4.152440 5.099847 3.608182 4.626422 6.249605 5.839150 6.560836 2.643216 2.446198 2.878402 4.344274 4.655196 3.507247 4.379579 7.060173 6.453675 7.569897 0.000000 5.315634 0.990699 4.630128 4.652815 2.810656 2.875041 2.809524 4.236410 2.025885 3.818694 3.880398 2.746960 4.554211 3.686913 4.501082 3.057120 4.626391 4.498020 2.876264 2.383224 4.500222 2.606882 5.477900 4.193244 5.409000 5.440581 0.000000 0.8596286 0.4770733 0.3721103 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= 171 171 171 172 172 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 6555 NPrTT= 33762 LenC2= 6134 LenP2D= 21073. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 6.25D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 171 171 171 171 171 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -685.161235301907 -685.192491527146 -0.031256225239 -685.334938193241 -0.142446666095 -685.349618105763 -0.014679912522 -685.361257801724 -0.011639695960 -685.363890510924 -0.002632709200 -685.364023322998 -0.000132812074 -685.364042136613 -0.000018813615 -685.364045140777 -0.000003004163 -685.364068408241 -0.000023267464 -685.364068573506 -0.000000165265 -685.364068664066 -0.000000090559 -685.364068818471 -0.000000154406 -685.364068824811 -0.000000006339 -685.364068825304 -0.000000000493 -685.364068825370 -0.000000000066 -685.364068825379 -0.000000000009 -685.364068825 17 6.828055119252e+02 -3.551515119096e+03 1.206783198122e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 402653184 MDV= 286633740 LenX= 286633740 LenY= 286603023 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.74887617e-01 -1.85271934e+00 4.61827026e-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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.002802094 0.012033130 -0.023599750 -0.009842442 -0.016256224 0.019386383 -0.078213490 -0.019118975 0.012353676 0.068855788 0.035468456 -0.014776862 0.010719725 -0.005728469 -0.003794726 0.001396258 -0.009731742 -0.000363089 0.002120248 -0.004543153 0.001366713 0.004430903 0.003119242 0.004373646 0.008735249 -0.004881889 -0.000994995 -0.002036096 0.004766759 -0.001032813 -0.000521090 0.005503220 -0.000810153 0.020566771 -0.001221333 -0.002182268 0.003993322 0.021646834 -0.005385953 -0.015479964 -0.008034157 0.003052378 -0.006476582 -0.016563158 0.004605381 0.005920734 0.008957686 0.003332336 0.002504057 -0.001746214 0.007962902 0.001072522 -0.004570646 0.005547192 0.000543050 0.005052601 -0.005099826 0.003615815 0.005457922 -0.003980706 -0.003463593 -0.000353848 0.000221372 -0.002502078 -0.002200098 0.000728642 0.000073332 0.002029672 -0.000442113 0.000598449 -0.003155214 0.000655606 -0.003405380 -0.000210842 0.000377503 -0.004653553 -0.007299655 -0.003608050 -0.005749860 0.001580095 0.002107571 0.078213490 0.014456875 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -685.377987721802 -685.378007424814 -0.000019703012 -685.378006908587 0.000000516228 -685.378007806610 -0.000000898023 -685.378007855744 -0.000000049134 -685.378007892012 -0.000000036268 -685.378007893326 -0.000000001314 -685.378007893473 -0.000000000147 -685.378007893468 0.000000000005 -685.378007893462 0.000000000005 -685.378007893 10 6.821111408741e+02 -3.524161594106e+03 1.193555290225e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 402653184 MDV= 286633740 LenX= 286633740 LenY= 286603023 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= 15225 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 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 V V V V V -18.778490 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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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 1.13236 0.85947 0.94881 0.90508 1.28653 1.13469 1.01346 0.47872 0.35999 0.29438 1.13235 0.85949 0.94708 0.90540 1.04546 1.17645 1.21562 0.26555 0.43090 0.45307 1.16010 0.82985 0.91685 0.82251 1.00505 0.99695 0.81020 0.12281 0.16388 0.25501 1.16010 0.82990 0.91848 0.81026 0.85873 1.14138 0.81290 -0.04970 0.29514 0.27581 1.17429 0.81399 0.72035 0.63529 0.86027 0.91022 0.86759 0.05716 0.16521 0.06181 1.17440 0.81384 0.75539 0.40398 0.90700 0.91268 0.75794 -0.19847 -0.11145 0.19353 1.17434 0.81376 0.75046 0.47872 0.91655 0.91446 0.77758 -0.11825 -0.14631 0.22448 1.17440 0.81421 0.73705 0.64394 0.89594 0.96678 0.71992 0.13292 0.23057 0.06171 1.17443 0.81419 0.74276 0.62734 0.85432 0.91589 0.80395 0.14181 0.18983 0.08712 1.17438 0.81376 0.76490 0.41953 0.93567 0.86210 0.78231 0.01548 0.08386 0.21403 1.17440 0.81396 0.76276 0.56864 0.91690 0.89998 0.77536 0.15508 0.17061 0.21564 1.17436 0.81398 0.75167 0.56004 0.94197 0.90945 0.76742 0.11150 0.11598 0.24391 1.17441 0.81400 0.75728 0.55670 0.92381 0.93553 0.74600 0.12786 0.05516 0.20859 1.17443 0.81408 0.75637 0.54653 0.91502 0.93421 0.74929 -0.02207 0.14852 0.23551 1.17442 0.81414 0.75655 0.53609 0.93645 0.91073 0.75564 0.11900 -0.01453 0.23083 0.51342 0.25938 0.51439 0.27871 0.51582 0.27442 0.51577 0.26270 0.51268 0.28200 0.51501 0.21722 0.51388 0.21490 0.50965 0.22346 0.51490 0.24889 0.51446 0.24672 0.48890 0.17286 0.48567 0.15304 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 O O N N C C C C C C C C C C C H H H H H H H H H H H H -0.413489 -0.431364 -0.083204 -0.052998 -0.266197 0.391161 0.214218 -0.377449 -0.351639 -0.066031 -0.453329 -0.390288 -0.299345 -0.251879 -0.219319 0.227199 0.206899 0.209765 0.221525 0.205312 0.267776 0.271216 0.266893 0.236217 0.238823 0.338238 0.361287 0.00000 2.88799887e-01 -1.95537173e+00 3.94455214e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7341 -4.9701 1.0026 5.1230 -77.1918 -98.4136 -95.5080 6.0886 -2.1579 10.5155 13.1793 -8.0425 -5.1368 6.0886 -2.1579 10.5155 -41.1605 -42.2159 6.7194 0.9797 -16.2960 22.7378 -24.9853 0.3897 6.1426 21.7763 -2216.7116 -1108.9722 -712.3783 6.4474 156.3577 77.0718 204.8021 132.2348 244.0689 -550.2951 -615.5857 -306.8131 85.9355 -3.9447 -11.3676 0 -685.3780079 4.235E-9 7.425E-5 9.7984781,-5.9793757,-3.8191024,4.5267,-1.6043469,7.8180491 C01 [X(C11H12N2O2)] 0.2887999 -1.9553717 0.3944552 @ -0.000004262 0.000112218 -0.000014568 0.000066062 -0.000068301 0.000083779 0.000011537 0.000184415 -0.000042021 -0.000144711 0.000131310 -0.000010726 -0.000013745 -0.000028760 0.000009816 -0.000005979 0.000097655 -0.000013539 -0.000097784 -0.000009304 0.000001482 0.000035052 0.000018636 -0.000063403 -0.000027616 0.000013616 -0.000025164 -0.000038384 -0.000290415 0.000065766 0.000172411 -0.000236449 0.000058464 0.000150302 0.000100401 -0.000003643 0.000090582 0.000157120 -0.000050905 -0.000143362 0.000030778 0.000001416 0.000006424 -0.000160226 0.000031814 -0.000006119 0.000023479 0.000024484 0.000006374 -0.000018456 0.000023208 0.000000870 -0.000014590 0.000006872 -0.000012568 -0.000003457 -0.000009923 0.000025926 0.000008938 0.000018947 -0.000012173 0.000027720 0.000000569 -0.000008615 -0.000029625 -0.000021982 0.000002332 0.000004332 -0.000004147 0.000001871 -0.000008742 0.000003230 0.000002932 -0.000001348 -0.000005710 0.000014759 -0.000071357 -0.000016577 -0.000072118 0.000030411 -0.000047539 192.1298999999999 AuxInfo=1/0/N:14,15,12,13,11,8,9,5,7,6,10,4,3,1,2/E:(6,7)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,11.3,12.2,13.2/rA:27OON2N2CC3C3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;;s5;s6;s1s5;s2s5;s3s7;s4s6;s7;s10;s12;s13s14;s5;s8;s8;s9;s9;s11;s12;s13;s14;s15;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000269726 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H12N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.1298999999999 0 1 AuxInfo=1/0/N:14,15,12,13,11,8,9,5,7,6,10,4,3,1,2/E:(6,7)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,11.3,12.2,13.2/rA:27OON2N2CC3C3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;;s5;s6;s1s5;s2s5;s3s7;s4s6;s7;s10;s12;s13s14;s5;s8;s8;s9;s9;s11;s12;s13;s14;s15;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3329.inp" -scrdir="/scratch/" chk=000269726-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 000269726 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 16 16 14 14 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 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 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 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 (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| 0.000302 0.000087 0.029549 0.008075 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.751006e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 963.1171242479 174 408 174 54 54 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 27 27 27 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 0 192.1298999999999 AuxInfo=1/0/N:14,15,12,13,11,8,9,5,7,6,10,4,3,1,2/E:(6,7)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,11.3,12.2,13.2/rA:27OON2N2CC3C3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;;s5;s6;s1s5;s2s5;s3s7;s4s6;s7;s10;s12;s13s14;s5;s8;s8;s9;s9;s11;s12;s13;s14;s15;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.049068 0.000000 5.158757 5.335163 0.000000 4.299761 5.194830 1.348766 0.000000 2.532918 2.537355 4.390754 3.868279 0.000000 3.008887 3.122420 2.868777 2.484125 1.524609 0.000000 4.187977 3.337077 2.510675 2.852071 2.597495 1.442321 0.000000 1.463769 3.836937 5.203077 4.353692 1.551577 2.585239 3.893888 0.000000 3.859061 1.462060 5.129648 4.638307 1.564880 2.547132 3.382014 2.520494 0.000000 5.097080 4.538780 1.400939 2.368095 3.887481 2.459692 1.449804 5.009220 4.614175 0.000000 3.124794 4.207821 2.368675 1.392865 2.555801 1.404022 2.417783 2.979488 3.422962 2.712092 0.000000 4.918746 3.162332 3.788232 4.284671 3.087428 2.557641 1.437571 4.527461 3.665178 2.477538 3.780689 0.000000 6.377305 5.351898 2.405483 3.645424 5.093410 3.783639 2.499361 6.317386 5.723850 1.431734 4.142512 2.851772 0.000000 6.201653 4.233741 4.228011 5.063859 4.483011 3.812526 2.458921 5.910531 4.966460 2.829127 4.869856 1.396808 2.449385 0.000000 6.842749 5.227946 3.691617 4.812842 5.329550 4.301195 2.862106 6.690660 5.867987 2.448194 5.022488 2.463732 1.394273 1.433223 0.000000 2.865075 2.679010 4.908811 4.608029 1.108810 2.156551 2.731568 2.164991 2.158560 4.145214 3.399790 2.724760 5.153454 4.075799 5.126462 0.000000 2.130923 4.008939 6.252343 5.449121 2.173036 3.514329 4.705655 1.111077 2.742977 5.940719 4.065600 5.084893 7.183444 6.465583 7.403875 2.426182 0.000000 2.039042 4.170772 5.239096 4.194189 2.206587 2.928637 4.355248 1.103997 2.737880 5.294542 2.878676 5.194173 6.680487 6.566413 7.215937 3.092621 1.787904 0.000000 4.077607 2.037401 6.188208 5.626848 2.191595 3.492288 4.365510 2.652685 1.103992 5.662062 4.338612 4.481223 6.752114 5.776709 6.800460 2.520662 2.411358 2.908339 0.000000 4.147971 2.134806 4.967174 4.318474 2.197082 2.760184 3.733416 2.829176 1.110637 4.722684 3.198631 4.317318 5.915270 5.569112 6.268322 3.080396 3.222576 2.598412 1.799155 0.000000 2.771696 4.660478 3.303433 2.077937 2.801910 2.185966 3.432973 2.656316 3.589901 3.798785 1.092070 4.720135 5.226636 5.890438 6.108107 3.768960 3.732299 2.223842 4.329061 3.203351 0.000000 4.737541 2.678796 4.697021 4.978662 2.771672 2.827760 2.199474 4.192386 3.228703 3.475444 4.205107 1.093700 3.945232 2.157899 3.450970 2.122055 4.528154 4.975986 3.835656 4.098027 4.988627 0.000000 7.137038 6.322978 2.570746 3.917520 6.026078 4.624935 3.472152 7.163745 6.652116 2.165587 4.717634 3.945503 1.094360 3.460120 2.187000 6.168418 8.089712 7.435297 7.709137 6.728036 5.758211 5.039091 0.000000 6.908110 4.613846 5.323007 6.142373 5.141528 4.710559 3.450843 6.571455 5.512981 3.924583 5.866295 2.159531 3.434113 1.095522 2.189313 4.560502 6.985013 7.307742 6.190953 6.229535 6.850657 2.478446 4.362411 0.000000 7.895842 6.145057 4.568864 5.775879 6.400878 5.396185 3.956953 7.770539 6.891329 3.445330 6.085603 3.446488 2.164519 2.191881 1.095013 6.142043 8.459612 8.310008 7.801946 7.299904 7.174743 4.341470 2.535985 2.511200 0.000000 0.990451 5.156967 5.364596 4.716396 2.705641 3.202181 4.122477 2.023337 4.152440 5.099846 3.608182 4.626421 6.249605 5.839151 6.560836 2.643216 2.446198 2.878402 4.344274 4.655196 3.507247 4.379578 7.060173 6.453674 7.569896 0.000000 5.315633 0.990699 4.630128 4.652816 2.810656 2.875041 2.809524 4.236409 2.025885 3.818694 3.880398 2.746961 4.554212 3.686913 4.501083 3.057119 4.626391 4.498019 2.876264 2.383224 4.500222 2.606883 5.477901 4.193245 5.408999 5.440581 0.000000 C11H12N2O2 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 0 192.1298999999999 AuxInfo=1/0/N:14,15,12,13,11,8,9,5,7,6,10,4,3,1,2/E:(6,7)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,11.3,12.2,13.2/rA:27OON2N2CC3C3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;;s5;s6;s1s5;s2s5;s3s7;s4s6;s7;s10;s12;s13s14;s5;s8;s8;s9;s9;s11;s12;s13;s14;s15;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8596285 0.4770732 0.3721103 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= 6555 NPrTT= 33762 LenC2= 6134 LenP2D= 21073. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 6.25D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 171 171 171 171 171 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -685.186621927923 -685.201651594819 -0.015029666896 -685.338788476763 -0.137136881944 -685.353007452360 -0.014218975598 -685.373774542955 -0.020767090595 -685.377503467992 -0.003728925036 -685.377881244468 -0.000377776477 -685.377927090317 -0.000045845849 -685.377934853268 -0.000007762951 -685.378042272197 -0.000107418929 -685.378042227985 0.000000044212 -685.378042510167 -0.000000282182 -685.378042597275 -0.000000087108 -685.378042614871 -0.000000017596 -685.378042616434 -0.000000001563 -685.378042616489 -0.000000000055 -685.378042616503 -0.000000000013 -685.378042616462 0.000000000040 -685.378042616 18 6.821108559849e+02 -3.524160875517e+03 1.193554852668e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699333. IVT= 111808 IEndB= 111808 NGot= 402653184 MDV= 286633452 LenX= 286633452 LenY= 286602735 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= 15225 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595578. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.71D-15 1.19D-09 XBig12= 4.34D+02 1.12D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.71D-15 1.19D-09 XBig12= 1.40D+02 1.74D+00. 81 vectors produced by pass 2 Test12= 7.71D-15 1.19D-09 XBig12= 6.00D-01 8.48D-02. 81 vectors produced by pass 3 Test12= 7.71D-15 1.19D-09 XBig12= 3.29D-04 1.74D-03. 58 vectors produced by pass 4 Test12= 7.71D-15 1.19D-09 XBig12= 5.67D-08 2.00D-05. 5 vectors produced by pass 5 Test12= 7.71D-15 1.19D-09 XBig12= 7.59D-12 3.89D-07. 2 vectors produced by pass 6 Test12= 7.71D-15 1.19D-09 XBig12= 1.95D-15 4.49D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 389 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.283 -9.302 144.372 -10.242 20.191 87.429 361.419 -26.821 333.555 -24.714 74.025 154.287 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1357.400S 2018-02-27T11:15:06.000+01:00 -18.77848 -18.77631 -14.03777 -14.03749 -9.96978 -9.96790 -9.95733 -9.95159 -9.95077 -9.94381 -9.94001 -9.93427 -9.93178 -9.93161 -9.92745 -0.94759 -0.94425 -0.93977 -0.80706 -0.77949 -0.73628 -0.71783 -0.69319 -0.62711 -0.62354 -0.59981 -0.58162 -0.54088 -0.50448 -0.49079 -0.47961 -0.47581 -0.44070 -0.43218 -0.41699 -0.41177 -0.40636 -0.40068 -0.39474 -0.38672 -0.36303 -0.35005 -0.34212 -0.33395 -0.32939 -0.30189 -0.29276 -0.28706 -0.26041 -0.25884 -0.24846 -0.23317 -0.22439 -0.18508 -0.11189 -0.07453 -0.04363 0.01045 0.01709 0.03246 0.06672 0.07709 0.09145 0.09255 0.10421 0.11158 0.11791 0.12126 0.13241 0.13855 0.14602 0.15332 0.16390 0.17101 0.18340 0.18865 0.19248 0.19518 0.22213 0.22915 0.23196 0.24177 0.24412 0.26023 0.26604 0.28240 0.28604 0.29822 0.31014 0.32267 0.32657 0.32950 0.34515 0.34993 0.35333 0.36345 0.36706 0.37313 0.37733 0.38739 0.39180 0.39739 0.40291 0.41146 0.42400 0.42800 0.44401 0.45515 0.49448 0.49682 0.51316 0.51771 0.53703 0.54344 0.56280 0.58389 0.58747 0.59960 0.60641 0.64347 0.65443 0.67474 0.67905 0.69396 0.72780 0.75283 0.76922 0.80906 0.81447 0.83766 0.85310 0.87537 0.89098 0.90098 0.91195 0.92013 0.94212 0.96156 0.97036 0.99944 1.01103 1.03954 1.06276 1.09136 1.09800 1.11892 1.14770 1.15643 1.17643 1.20691 1.23997 1.28536 1.32529 1.34281 1.39368 1.46007 1.51209 1.62954 1.67989 22.27110 22.46670 22.50638 22.55011 22.56216 22.60423 22.62913 22.64998 22.66671 22.72906 22.76077 31.44868 31.55548 41.46304 41.47991 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 O O N N C C C C C C C C C C C H H H H H H H H H H H H -0.413494 -0.431352 -0.083118 -0.052989 -0.265908 0.391139 0.214402 -0.377502 -0.351893 -0.066245 -0.453445 -0.390318 -0.299286 -0.251924 -0.219313 0.227131 0.206923 0.209780 0.221580 0.205371 0.267803 0.271179 0.266886 0.236222 0.238837 0.338240 0.361294 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 C C C C C C C C C C C -0.075253 -0.070058 -0.083118 -0.052989 -0.038777 0.391139 0.214402 0.039201 0.075057 -0.066245 -0.185642 -0.119140 -0.032400 -0.015702 0.019525 0.00000 1.61042753e-01 1.87123040e+00 7.31509104e-01 1.83283307e+02 -9.30185049e+00 1.44372476e+02 -1.02417590e+01 2.01906161e+01 8.74285659e+01 -0.0009 -0.0009 0.0003 2.5999 8.2687 10.7635 41.2423 67.3263 88.1056 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.1991 67.2993 88.0885 117.4699 148.2728 170.7354 175.3624 195.8747 248.6822 288.3304 337.8798 366.6007 383.1104 411.8324 434.9005 461.8711 475.9080 503.5946 536.6943 590.3555 602.1439 659.8354 687.8770 776.0174 793.6062 802.8704 835.2477 880.8840 893.2328 910.7615 941.4336 967.2597 974.2336 998.4096 1003.2949 1017.2458 1024.9550 1029.7693 1074.9048 1087.8836 1119.2048 1151.5642 1162.1467 1172.1622 1186.3293 1228.2159 1252.7488 1261.1796 1290.1106 1327.8869 1334.6978 1348.1862 1372.8649 1391.2038 1394.1282 1409.8063 1442.2553 1465.4058 1488.1247 1493.6010 1511.0482 1557.9240 1617.9646 2960.5681 2966.0336 2990.0061 3062.8850 3068.2209 3136.3469 3150.8706 3165.0770 3175.4037 3180.8338 3560.4025 3563.7420 6.2402 5.2344 3.6070 3.1987 5.2981 4.0313 3.2079 3.3341 4.7304 1.4961 2.0838 1.1572 5.8241 4.4447 4.4676 3.7972 3.7693 5.4237 7.5638 3.5153 4.2482 3.5309 4.4144 1.3677 3.2541 5.9226 6.2578 1.5699 1.3918 1.6830 3.6563 2.9487 1.5711 3.9416 1.3530 3.3145 2.8890 2.0926 2.9583 2.8651 2.7015 1.6629 1.5141 1.3390 1.2426 3.4213 1.2492 1.5975 1.7271 1.2960 1.2348 1.3518 1.2335 1.6720 2.1142 1.8401 3.0217 1.0991 1.1197 2.8674 4.9188 6.5586 6.1352 1.0674 1.0681 1.0809 1.0950 1.0991 1.0862 1.0893 1.0953 1.1001 1.0919 1.0663 1.0664 0.0062 0.0140 0.0165 0.0260 0.0686 0.0692 0.0581 0.0754 0.1724 0.0733 0.1402 0.0916 0.5036 0.4442 0.4979 0.4773 0.5030 0.8104 1.2836 0.7218 0.9075 0.9057 1.2307 0.4853 1.2075 2.2493 2.5722 0.7177 0.6543 0.8225 1.9093 1.6254 0.8786 2.3149 0.8024 2.0208 1.7882 1.3074 2.0139 1.9978 1.9937 1.2992 1.2049 1.0840 1.0303 3.0408 1.1551 1.4971 1.6936 1.3464 1.2960 1.4477 1.3698 1.9066 2.4211 2.1548 3.7033 1.3907 1.4609 3.7689 6.6171 9.3789 9.4627 5.5122 5.5363 5.6936 6.0522 6.0963 6.2950 6.3719 6.4645 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