Gaussian 09 GINC-KIMIK2158 CBGUSER 000150396 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 284.20709999999985 0 1 AuxInfo=1/0/N:19,20,17,18,10,13,15,16,14,12,11,7,6,9,8,4,5,2,3,1/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.2,16.1,17.1,18.1,19.1/rA:28SO1O1O1O1NN2NNCC3C3CC3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s2s3;s4s5;s6;s1s6s7;s6s8;s1s10;s7s12;s14;s9s15;s15;s16;s17;s18s19;s10;s10;s13;s13;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11019.inp" -scrdir="/scratch/" chk=000150396.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000150396 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 32 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 4 5 6 6 6 7 7 8 9 10 10 10 12 13 13 14 15 15 16 17 17 18 18 19 19 20 11 13 8 8 9 9 10 11 12 11 14 12 16 13 21 22 14 23 24 15 16 17 18 19 25 20 26 20 27 28 1.7181 1.8441 1.265 1.2651 1.2528 1.2528 1.4447 1.3553 1.3505 1.3055 1.3841 1.399 1.4241 1.5338 1.0925 1.0949 1.3851 1.0934 1.0952 1.4326 1.3988 1.3985 1.3949 1.3949 1.0878 1.3949 1.087 1.3949 1.086 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 11 10 10 11 11 2 2 3 4 4 5 6 6 6 13 13 21 1 1 6 6 6 8 1 1 1 10 10 23 7 7 12 14 14 16 9 9 15 15 15 19 16 16 20 17 17 20 18 18 19 1 6 6 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 13 11 12 12 14 3 12 12 5 16 16 13 21 22 21 22 22 6 7 7 8 14 14 10 23 24 23 24 24 12 15 15 16 17 17 15 18 18 19 25 25 20 26 26 20 27 27 19 28 28 91.7244 117.9545 133.4535 108.5574 103.0548 120.3784 119.8121 119.8095 122.3608 118.8206 118.8185 106.4544 110.3566 107.6905 110.1527 111.634 110.4494 112.6693 134.4002 112.9294 123.7127 103.5098 132.7755 106.5043 111.2118 107.8551 112.0182 110.4793 108.6894 111.9484 122.9782 125.073 121.7808 118.7466 119.4726 121.298 118.4406 120.2613 120.2695 120.8289 118.9016 119.9931 122.3817 117.6252 119.9928 120.0097 119.9974 120.0106 120.0343 119.9551 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 13 13 11 11 11 11 11 11 12 12 12 10 10 12 12 10 10 11 11 14 14 11 11 2 2 3 3 4 4 5 5 6 6 6 21 21 21 22 22 22 6 6 8 8 7 7 12 12 14 14 17 17 14 14 16 16 9 9 15 15 15 15 25 25 16 16 26 26 17 17 27 27 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 11 11 13 13 13 10 10 10 10 10 10 11 11 11 11 12 12 12 12 11 11 14 14 12 12 12 12 16 16 16 16 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 6 7 10 23 24 13 21 22 13 21 22 1 7 1 7 8 14 8 14 1 6 12 15 6 14 6 14 15 18 15 18 1 23 24 1 23 24 1 23 24 7 15 7 15 16 17 16 17 9 18 9 18 19 25 19 25 20 26 20 26 20 27 20 27 19 28 19 28 18 28 18 28 10.1618 -169.4284 -18.56 -140.8648 100.0479 -16.5432 -136.0647 103.305 165.8813 46.3598 -74.2704 2.3041 -178.0138 -179.5523 0.1298 -1.8176 177.7212 -179.5586 -0.0197 179.4151 -0.1743 0.1614 179.9215 179.3962 0.0071 -0.6367 179.9741 -179.9431 0.0129 0.0262 179.9822 21.84 143.6345 -95.0333 141.4941 -96.7114 24.6208 -95.4182 26.3763 147.7085 -0.0885 -179.8426 179.3889 -0.3651 90.2909 -89.7249 -89.9811 90.0032 -0.0548 179.99 179.9611 0.0059 -179.993 0.0225 -0.0084 -179.9929 -179.9552 0.0423 0.0013 179.9987 0.0038 -179.999 179.9886 -0.0142 -0.006 179.9976 179.9965 0.0001 0.0034 179.9999 -179.9938 0.0026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 162 168 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 28 28 28 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= 9870 NPrTT= 51164 LenC2= 8758 LenP2D= 28754. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.39D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00296 0.00421 0.00656 0.01363 0.01656 0.01749 0.01959 0.01978 0.02054 0.02110 0.02124 0.02139 0.02152 0.02157 0.02158 0.02162 0.02340 0.03880 0.04316 0.04529 0.05318 0.05607 0.05963 0.08606 0.09133 0.09609 0.10316 0.11072 0.11418 0.15107 0.15988 0.16001 0.16008 0.19153 0.21975 0.22063 0.22664 0.23795 0.24018 0.24619 0.24925 0.25024 0.25054 0.25174 0.25314 0.26535 0.27896 0.28820 0.30140 0.31407 0.34238 0.34316 0.34426 0.34531 0.35080 0.35242 0.35269 0.35332 0.37880 0.38978 0.40875 0.41525 0.42395 0.43371 0.44856 0.45781 0.46071 0.46395 0.46631 0.47500 0.50582 0.52448 0.58699 0.62746 0.76023 0.77885 0.81149 0.82766 RFO step: Lambda=-8.71198225D-08. 1 2 0.00103984 0.00000059 0.00000045 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 3.39406 3.63971 2.44962 2.46891 2.43348 2.43935 2.79449 2.60967 2.65131 2.55060 2.64762 2.68611 2.81289 2.93154 2.07743 2.08729 2.68484 2.07645 2.07870 2.79491 2.68830 2.68368 2.66516 2.66514 2.06730 2.66229 2.06545 2.67085 2.06878 2.06812 1.53264 2.04857 2.37575 1.85232 1.83406 2.16264 2.06399 2.05638 2.16113 2.05688 2.06435 1.83236 1.92914 1.90852 1.94782 1.95586 1.88988 1.99125 2.31724 1.97436 2.13244 1.85358 2.29613 1.87791 1.88035 1.86193 1.95495 1.95332 1.93063 1.90975 2.07655 2.29413 2.20978 2.03188 2.04152 2.12633 2.02550 2.12900 2.12258 2.05894 2.10164 2.08977 2.06916 2.12415 2.09551 2.08878 2.09888 2.08682 2.09210 2.10415 0.21523 -2.95668 -0.41909 -2.53000 1.67972 -0.38763 -2.49039 1.71385 2.89692 0.79416 -1.28478 0.06685 -3.05054 3.10545 -0.01194 -0.05968 3.03836 -3.06918 0.02886 -3.12200 -0.01050 0.02892 3.09983 -3.13019 0.06730 0.03050 -3.05518 2.84786 -0.36613 -0.33581 2.73339 0.50770 2.57109 -1.53232 2.59806 -1.62173 0.55804 -1.56216 0.50123 2.68101 -0.03642 -3.09549 3.05590 -0.00317 2.32761 -0.81590 -0.90296 2.23672 -0.13009 3.08818 3.01342 -0.05149 -3.10438 0.03090 0.03549 -3.11242 -3.04047 0.08584 0.02861 -3.12826 0.00302 3.13852 -3.13210 0.00340 0.01200 3.13711 -3.11382 0.01129 -0.02748 3.13071 3.12024 -0.00476 -0.00002 0.00001 0.00004 0.00003 0.00007 0.00008 0.00002 0.00006 -0.00002 0.00001 -0.00004 0.00003 -0.00003 0.00000 0.00000 0.00001 0.00007 0.00001 0.00000 0.00003 0.00004 -0.00003 -0.00003 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00004 -0.00001 0.00002 0.00001 0.00001 -0.00003 0.00004 -0.00005 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00004 -0.00004 -0.00003 0.00003 0.00000 0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00011 0.00001 0.00001 -0.00004 0.00001 0.00002 0.00003 -0.00001 0.00005 -0.00002 0.00004 0.00001 -0.00006 -0.00001 0.00003 0.00007 0.00000 0.00002 0.00005 0.00000 0.00000 -0.00002 0.00003 0.00000 0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00008 0.00005 0.00000 0.00000 0.00002 0.00001 -0.00003 -0.00003 0.00004 0.00001 -0.00002 0.00003 -0.00004 0.00012 -0.00013 0.00004 0.00002 -0.00001 0.00000 0.00006 0.00000 -0.00005 -0.00008 0.00001 -0.00003 0.00001 0.00011 -0.00002 0.00001 0.00013 -0.00014 -0.00015 0.00008 0.00007 -0.00009 0.00012 -0.00003 -0.00005 0.00005 0.00000 0.00000 0.00007 -0.00007 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00014 0.00022 -0.00013 -0.00010 -0.00006 -0.00049 -0.00063 -0.00067 -0.00020 -0.00034 -0.00038 0.00040 0.00011 0.00020 -0.00009 -0.00037 -0.00030 -0.00010 -0.00002 -0.00020 0.00016 -0.00017 -0.00034 0.00037 0.00027 0.00038 0.00027 0.00049 0.00044 0.00076 0.00070 0.00034 0.00030 0.00036 0.00042 0.00038 0.00045 0.00047 0.00043 0.00049 0.00012 0.00030 0.00021 0.00039 -0.00090 -0.00086 -0.00110 -0.00106 0.00000 0.00005 -0.00005 0.00000 0.00002 0.00004 0.00006 0.00008 -0.00001 -0.00002 -0.00007 -0.00008 -0.00007 -0.00001 -0.00008 -0.00002 0.00006 0.00007 0.00007 0.00008 0.00001 0.00000 -0.00006 -0.00006 -0.00002 0.00006 0.00003 0.00004 0.00006 0.00008 0.00004 0.00006 -0.00005 0.00000 -0.00011 0.00001 -0.00006 -0.00007 0.00000 0.00001 0.00007 0.00001 -0.00002 0.00003 0.00005 -0.00009 -0.00005 0.00004 0.00001 0.00002 0.00002 -0.00004 0.00000 0.00000 -0.00005 -0.00014 0.00013 0.00000 0.00002 0.00003 0.00005 -0.00008 0.00019 -0.00016 -0.00004 -0.00003 -0.00003 -0.00006 0.00013 -0.00007 0.00006 0.00003 -0.00001 -0.00002 -0.00013 -0.00001 0.00014 -0.00010 -0.00002 0.00002 -0.00005 0.00010 0.00005 0.00001 0.00012 -0.00013 -0.00010 0.00011 -0.00001 0.00008 -0.00012 0.00004 -0.00002 -0.00006 0.00007 -0.00004 0.00000 0.00004 0.00002 0.00000 -0.00002 0.00000 -0.00003 0.00003 0.00006 0.00024 -0.00034 -0.00022 -0.00027 -0.00054 -0.00066 -0.00067 -0.00037 -0.00049 -0.00051 0.00027 0.00013 0.00017 0.00002 -0.00016 -0.00016 0.00000 0.00000 -0.00022 -0.00004 0.00004 0.00013 0.00063 0.00064 0.00056 0.00056 -0.00042 -0.00024 -0.00082 -0.00065 0.00054 0.00042 0.00052 0.00055 0.00044 0.00054 0.00067 0.00055 0.00065 -0.00003 -0.00015 -0.00004 -0.00016 -0.00022 -0.00010 -0.00009 0.00002 0.00026 0.00007 0.00014 -0.00004 -0.00010 -0.00013 0.00001 -0.00003 -0.00014 -0.00010 0.00004 0.00008 0.00003 -0.00006 0.00006 -0.00002 -0.00001 0.00002 -0.00005 -0.00002 -0.00003 -0.00005 0.00006 0.00003 -0.00008 0.00017 0.00004 0.00005 0.00002 0.00009 0.00006 0.00009 -0.00006 0.00005 -0.00013 0.00004 -0.00004 -0.00013 -0.00001 0.00004 0.00014 0.00002 0.00000 0.00009 0.00005 -0.00009 -0.00007 0.00007 0.00001 0.00004 0.00002 -0.00003 0.00001 0.00000 -0.00006 -0.00022 0.00018 0.00000 0.00002 0.00005 0.00006 -0.00011 0.00016 -0.00013 -0.00004 -0.00005 -0.00001 -0.00010 0.00025 -0.00020 0.00010 0.00005 -0.00002 -0.00002 -0.00007 -0.00001 0.00009 -0.00018 -0.00001 -0.00001 -0.00004 0.00021 0.00002 0.00002 0.00025 -0.00027 -0.00025 0.00020 0.00005 -0.00001 0.00000 0.00001 -0.00006 -0.00001 0.00008 -0.00004 0.00007 -0.00003 0.00002 0.00001 -0.00002 0.00003 -0.00004 0.00002 -0.00009 0.00046 -0.00047 -0.00032 -0.00033 -0.00103 -0.00129 -0.00135 -0.00057 -0.00084 -0.00089 0.00068 0.00024 0.00037 -0.00007 -0.00054 -0.00046 -0.00010 -0.00002 -0.00042 0.00012 -0.00013 -0.00021 0.00101 0.00091 0.00093 0.00084 0.00007 0.00020 -0.00007 0.00006 0.00088 0.00073 0.00089 0.00097 0.00082 0.00098 0.00113 0.00098 0.00114 0.00009 0.00016 0.00018 0.00024 -0.00112 -0.00096 -0.00120 -0.00104 0.00025 0.00012 0.00009 -0.00004 -0.00008 -0.00010 0.00007 0.00005 -0.00015 -0.00012 -0.00002 0.00000 -0.00004 -0.00006 -0.00002 -0.00004 0.00005 0.00009 0.00002 0.00006 -0.00002 -0.00005 0.00000 -0.00003 3.39398 3.63989 2.44966 2.46896 2.43350 2.43944 2.79455 2.60976 2.65125 2.55064 2.64749 2.68615 2.81285 2.93141 2.07742 2.08733 2.68498 2.07647 2.07870 2.79499 2.68835 2.68358 2.66509 2.66520 2.06731 2.66233 2.06547 2.67083 2.06878 2.06812 1.53257 2.04834 2.37593 1.85232 1.83408 2.16269 2.06406 2.05627 2.16129 2.05675 2.06431 1.83231 1.92914 1.90842 1.94807 1.95565 1.88998 1.99130 2.31722 1.97434 2.13237 1.85357 2.29622 1.87773 1.88033 1.86192 1.95492 1.95353 1.93065 1.90977 2.07680 2.29386 2.20953 2.03208 2.04157 2.12632 2.02550 2.12901 2.12252 2.05893 2.10172 2.08973 2.06923 2.12412 2.09552 2.08879 2.09886 2.08685 2.09205 2.10417 0.21514 -2.95623 -0.41956 -2.53031 1.67939 -0.38866 -2.49169 1.71251 2.89635 0.79333 -1.28566 0.06752 -3.05030 3.10582 -0.01200 -0.06021 3.03790 -3.06928 0.02884 -3.12242 -0.01038 0.02879 3.09962 -3.12919 0.06822 0.03144 -3.05435 2.84793 -0.36593 -0.33588 2.73345 0.50858 2.57182 -1.53143 2.59903 -1.62091 0.55902 -1.56103 0.50221 2.68215 -0.03633 -3.09534 3.05608 -0.00293 2.32649 -0.81686 -0.90416 2.23568 -0.12984 3.08830 3.01352 -0.05152 -3.10446 0.03080 0.03555 -3.11238 -3.04062 0.08572 0.02859 -3.12826 0.00298 3.13846 -3.13212 0.00336 0.01205 3.13719 -3.11379 0.01135 -0.02750 3.13066 3.12024 -0.00479 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000018 0.004330 0.001040 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.277780e-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 R29 R30 1 1 2 3 4 5 6 6 6 7 7 8 9 10 10 10 12 13 13 14 15 15 16 17 17 18 18 19 19 20 11 13 8 8 9 9 10 11 12 11 14 12 16 13 21 22 14 23 24 15 16 17 18 19 25 20 26 20 27 28 1.7961 1.9261 1.2963 1.3065 1.2877 1.2908 1.4788 1.381 1.403 1.3497 1.4011 1.4214 1.4885 1.5513 1.0993 1.1045 1.4208 1.0988 1.1 1.479 1.4226 1.4201 1.4103 1.4103 1.094 1.4088 1.093 1.4134 1.0947 1.0944 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 11 10 10 11 11 2 2 3 4 4 5 6 6 6 13 13 21 1 1 6 6 6 8 1 1 1 10 10 23 7 7 12 14 14 16 9 9 15 15 15 19 16 16 20 17 17 20 18 18 19 1 6 6 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 13 11 12 12 14 3 12 12 5 16 16 13 21 22 21 22 22 6 7 7 8 14 14 10 23 24 23 24 24 12 15 15 16 17 17 15 18 18 19 25 25 20 26 26 20 27 27 19 28 28 87.8136 117.3744 136.1203 106.1304 105.0837 123.91 118.2581 117.8221 123.8234 117.8504 118.2786 104.9865 110.5318 109.3501 111.6019 112.0623 108.2824 114.0902 132.7681 113.1226 122.1798 106.2023 131.5588 107.5965 107.736 106.6809 112.0105 111.917 110.6168 109.4208 118.9776 131.4439 126.6112 116.4184 116.9703 121.8297 116.0526 121.9826 121.6151 117.9687 120.4151 119.7352 118.5542 121.7046 120.0638 119.6782 120.2571 119.5661 119.8684 120.5587 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 13 13 11 11 11 11 11 11 12 12 12 10 10 12 12 10 10 11 11 14 14 11 11 2 2 3 3 4 4 5 5 6 6 6 21 21 21 22 22 22 6 6 8 8 7 7 12 12 14 14 17 17 14 14 16 16 9 9 15 15 15 15 25 25 16 16 26 26 17 17 27 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 11 11 13 13 13 10 10 10 10 10 10 11 11 11 11 12 12 12 12 11 11 14 14 12 12 12 12 16 16 16 16 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 6 7 10 23 24 13 21 22 13 21 22 1 7 1 7 8 14 8 14 1 6 12 15 6 14 6 14 15 18 15 18 1 23 24 1 23 24 1 23 24 7 15 7 15 16 17 16 17 9 18 9 18 19 25 19 25 20 26 20 26 20 27 20 27 19 28 19 28 18 28 18 12.3318 -169.4054 -24.0122 -144.9581 96.2411 -22.2096 -142.6889 98.1967 165.9815 45.5022 -73.6122 3.8301 -174.7833 177.9295 -0.684 -3.4192 174.0853 -175.851 1.6535 -178.8774 -0.6018 1.6572 177.6072 -179.3469 3.8563 1.7476 -175.0492 163.1702 -20.9774 -19.2405 156.6118 29.089 147.3126 -87.7956 148.8578 -92.9185 31.9733 -89.5052 28.7185 153.6103 -2.0867 -177.3587 175.0904 -0.1817 133.3621 -46.7477 -51.7358 128.1544 -7.4538 176.9397 172.6565 -2.9499 -177.8678 1.7702 2.0332 -178.3287 -174.2061 4.9183 1.6393 -179.2363 0.1732 179.8242 -179.4561 0.1949 0.6875 179.743 -178.4085 0.647 -1.5747 179.3765 178.7764 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 284.20709999999985 AuxInfo=1/0/N:19,20,17,18,10,13,15,16,14,12,11,7,6,9,8,4,5,2,3,1/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.2,16.1,17.1,18.1,19.1/rA:28SO1O1O1O1NN2NNCC3C3CC3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s2s3;s4s5;s6;s1s6s7;s6s8;s1s10;s7s12;s14;s9s15;s15;s16;s17;s18s19;s10;s10;s13;s13;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.066662 0.000000 5.241215 2.195294 0.000000 6.891127 4.792358 6.077259 0.000000 4.777238 3.851932 4.519090 2.195212 0.000000 2.565861 3.556258 2.777634 5.565510 3.475549 0.000000 2.791949 4.300560 4.560524 4.742740 2.945823 2.218097 0.000000 4.986380 1.265008 1.265089 5.096766 3.625511 2.424533 3.670996 0.000000 5.805650 3.887746 5.106251 1.252785 1.252759 4.388707 3.550970 4.054747 0.000000 2.712996 4.382741 2.845250 6.734650 4.609603 1.444668 3.549430 3.122878 5.630599 0.000000 1.718099 4.491836 4.098883 5.521422 3.444744 1.355312 1.305523 3.541262 4.344064 2.399920 0.000000 3.768387 2.305932 2.305971 4.759440 2.946233 1.350457 2.295050 1.399048 3.565995 2.567958 2.196724 0.000000 1.844099 5.768823 4.343822 7.313245 5.119520 2.386404 3.855905 4.534195 6.261640 1.533809 2.557977 3.715688 0.000000 3.819507 2.969711 3.644611 4.145136 2.515190 2.148524 1.384082 2.551049 2.893156 3.585023 2.106274 1.385091 4.378868 0.000000 5.172294 2.975656 4.412187 3.584122 2.756431 3.542211 2.475180 3.161767 2.460631 4.953205 3.487674 2.500225 5.807666 1.432577 0.000000 6.001264 3.451972 5.066290 2.306042 2.305996 4.432399 3.364247 3.849250 1.424146 5.802191 4.377530 3.389764 6.590310 2.473828 1.398829 0.000000 5.948881 3.428744 5.027948 4.722139 4.152832 4.379666 3.318006 3.812931 3.730527 5.729082 4.324180 3.347356 6.655829 2.436218 1.398502 2.416097 0.000000 7.332505 4.225898 6.131470 2.695472 3.556728 5.768471 4.618085 4.911321 2.421994 7.137354 5.709123 4.649421 7.970778 3.745303 2.422609 1.394886 2.789877 0.000000 7.289691 4.206989 6.099863 4.924122 4.957742 5.728065 4.584503 4.882942 4.213687 7.078066 5.668322 4.618615 8.025046 3.720577 2.422431 2.789889 1.394894 2.416182 0.000000 7.894672 4.555101 6.585170 4.090193 4.720190 6.313169 5.116157 5.351017 3.705250 7.691358 6.251084 5.151364 8.603251 4.229377 2.797132 2.415958 2.415943 1.394919 1.394898 0.000000 3.597353 4.256489 2.444762 6.650022 4.615445 2.092519 4.244761 3.024144 5.653430 1.092485 3.209381 2.864610 2.168110 4.053563 5.317875 5.983629 6.196058 7.300319 7.475454 7.958169 0.000000 3.249636 4.542445 2.915288 7.518529 5.454041 2.060854 4.059759 3.327517 6.366320 1.094877 2.986168 2.969520 2.188512 4.019603 5.320897 6.333460 5.858316 7.600906 7.209786 7.981619 1.796689 0.000000 2.460773 6.563741 4.959535 8.400825 6.206946 3.278012 4.758837 5.308949 7.335961 2.192179 3.457528 4.595869 1.093425 5.307447 6.737865 7.603663 7.473045 8.971019 8.860587 9.530172 2.775853 2.392711 0.000000 2.416302 6.107307 4.673371 7.138627 4.991429 2.938143 4.309285 4.903513 6.210990 2.174242 3.104906 4.155420 1.095155 4.806707 6.190028 6.768558 7.198601 8.162942 8.522938 8.946800 2.334696 3.039572 1.778307 0.000000 5.715675 3.697565 4.985028 5.698646 4.837457 4.251930 3.366309 3.891020 4.623138 5.495103 4.203600 3.390146 6.425194 2.664460 2.167550 3.409157 1.087773 3.877508 2.143746 3.394233 6.085751 5.440395 7.123584 7.110356 0.000000 8.100791 4.960858 6.850623 2.416258 3.922998 6.584154 5.461916 5.685169 2.676242 7.917290 6.525893 5.492107 8.706538 4.648545 3.422516 2.179754 3.876198 1.086996 3.384599 2.129204 7.988895 8.459111 9.741508 8.789305 4.963569 0.000000 8.001050 4.915210 6.775764 5.985335 6.023838 6.491982 5.385514 5.618428 5.299652 7.791468 6.433369 5.419648 8.762147 4.589009 3.405936 3.875891 2.154167 3.400272 1.086002 2.154039 8.240695 7.798208 9.527708 9.343152 2.463811 4.274774 0.000000 8.964210 5.439277 7.540690 4.739353 5.674812 7.394478 6.178830 6.331524 4.575020 8.764656 7.331040 6.215428 9.689073 5.315503 3.883299 3.400508 3.399963 2.154586 2.153725 1.086167 9.009040 9.036946 10.615119 10.023426 4.287712 2.442696 2.480202 0.000000 0.5665586 0.2280345 0.2133976 -14.22164 -14.22128 -14.09293 -14.02178 -10.00852 -10.00193 -9.97926 -9.97910 -9.97380 -9.96717 -9.95517 -9.93916 -9.93749 -9.93624 -9.93472 -7.73470 -5.75748 -5.75239 -5.74345 -1.15259 -1.14129 -1.01957 -0.98276 -0.96751 -0.88486 -0.84072 -0.82674 -0.76403 -0.76150 -0.73845 -0.71577 -0.67587 -0.65858 -0.62139 -0.58866 -0.57608 -0.55222 -0.54449 -0.51302 -0.50142 -0.49642 -0.49240 -0.48036 -0.47353 -0.46730 -0.46047 -0.44333 -0.43894 -0.43541 -0.42101 -0.41522 -0.41183 -0.39452 -0.38355 -0.36131 -0.35647 -0.34197 -0.33401 -0.29435 -0.28686 -0.27543 -0.27199 -0.26877 -0.26587 -0.26233 -0.25985 -0.25165 -0.23869 -0.23274 -0.21064 -0.13735 -0.12865 -0.07045 -0.04682 -0.03343 -0.01849 0.00221 0.02532 0.05467 0.07106 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0.70920 1.05525 0.59275 0.52944 -0.70463 0.03895 -0.09397 -1.34249 -1.52866 -1.28107 -0.78082 2.54872 0.96835 0.59955 1.55090 0.35982 1.54900 -1.39196 1.33773 1.32430 0.17294 -0.22533 -0.30771 0.25347 -0.00137 0.00786 -0.00181 -0.04435 -0.07879 0.01454 0.05646 -0.07113 -0.01589 -0.09496 0.04586 0.00120 -0.00116 -0.11610 -0.00968 -0.03486 -0.05334 -0.00296 0.00854 0.00548 0.00826 -0.03474 0.02959 -0.00856 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74104 1.22735 0.97778 1.00680 1.09107 0.83787 1.79006 1.80303 1.80412 0.21166 0.20942 0.20937 0.60017 0.76930 0.78136 0.25079 0.65143 0.68275 1.13269 0.85887 0.98562 0.92782 0.95033 1.22058 1.14266 0.20728 0.39149 0.38802 1.13266 0.85891 0.98202 0.92659 1.07878 1.16818 1.07736 0.26713 0.36988 0.36003 1.13267 0.85888 0.98597 0.92112 1.18063 1.07020 1.06981 0.32699 0.34546 0.30024 1.13265 0.85887 0.98323 0.93109 0.91161 1.13344 1.28240 0.15682 0.38380 0.41203 1.15909 0.83098 0.83744 0.61262 0.99978 1.03467 1.11041 0.09904 0.15233 0.30757 1.15973 0.83026 0.88644 0.76003 0.94371 1.03239 0.96698 -0.09411 0.19187 0.24382 1.15949 0.83058 0.89351 0.57190 0.96964 1.00619 1.00262 0.04460 0.21820 0.26633 1.15951 0.83049 0.89727 0.58755 0.96891 0.99487 1.00990 0.05728 0.26464 0.19727 1.17424 0.81426 0.73897 0.58712 0.75461 0.92205 0.99195 0.04764 0.06684 0.21694 1.17420 0.81405 0.78209 0.43752 0.94490 0.84639 0.85699 0.05220 0.16881 0.19991 1.17406 0.81408 0.75783 0.19941 0.85940 0.87709 0.92874 -0.00384 0.02063 0.12853 1.17425 0.81419 0.71867 0.79975 0.93190 0.85131 0.90174 0.16877 0.14329 0.22013 1.17425 0.81371 0.76327 0.42306 0.94450 0.84441 0.83285 -0.14027 0.13311 0.22949 1.17424 0.81369 0.76128 0.38664 0.93002 0.82801 0.89241 -0.14950 0.08827 -0.05099 1.17426 0.81373 0.76447 0.35554 0.94731 0.84722 0.83225 -0.12035 0.14685 0.04344 1.17436 0.81393 0.75678 0.54218 0.93655 0.80730 0.88622 0.09101 0.18706 0.15176 1.17435 0.81396 0.75575 0.56321 0.92728 0.80174 0.90197 0.12058 0.17787 0.14516 1.17440 0.81406 0.76094 0.52777 0.93016 0.79403 0.89131 -0.00827 0.19711 0.14729 1.17438 0.81409 0.75679 0.53045 0.95511 0.79939 0.87124 0.12731 0.15239 0.02267 0.51030 0.20472 0.51577 0.22281 0.51034 0.20336 0.51266 0.18442 0.51630 0.22600 0.50998 0.20087 0.51849 0.23452 0.51779 0.23528 -2.1788 -0.9464 -3.7365 4.4277 -82.2049 -138.9535 -126.1700 -3.8094 -9.7253 7.6607 33.5713 -23.1774 -10.3939 -3.8094 -9.7253 7.6607 42.9053 -14.6171 7.5618 35.4558 -20.1289 -3.8893 32.5368 -34.6370 -17.0302 -10.7493 -3897.9330 -1431.9134 -1039.0420 78.8852 -181.6343 128.6781 80.1368 -143.4948 39.7852 -1081.8297 -987.7242 -433.6098 64.8760 -37.4672 -6.4227 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 0 284.20709999999985 AuxInfo=1/0/N:19,20,17,18,10,13,15,16,14,12,11,7,6,9,8,4,5,2,3,1/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.2,16.1,17.1,18.1,19.1/rA:28SO1O1O1O1NN2NNCC3C3CC3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s2s3;s4s5;s6;s1s6s7;s6s8;s1s10;s7s12;s14;s9s15;s15;s16;s17;s18s19;s10;s10;s13;s13;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.224934 0.000000 5.357203 2.297157 0.000000 7.901637 3.390735 5.253621 0.000000 5.789407 3.053236 4.151302 2.274890 0.000000 2.675391 3.628621 2.778833 5.772814 3.870284 0.000000 2.887862 4.318029 4.590127 5.516419 3.738060 2.278761 0.000000 5.136062 1.296282 1.306491 4.246646 3.171041 2.472474 3.699217 0.000000 6.658274 2.856667 4.593797 1.287741 1.290846 4.636548 4.232963 3.459122 0.000000 2.814741 4.520650 2.888055 6.913701 5.013967 1.478782 3.636607 3.231526 5.875660 0.000000 1.796059 4.547021 4.117755 6.207410 4.216649 1.380976 1.349717 3.586270 4.957579 2.443741 0.000000 3.897576 2.333562 2.336853 4.550079 2.949622 1.403013 2.303314 1.421427 3.451244 2.673236 2.225337 0.000000 1.926054 5.885616 4.399904 7.887106 5.774790 2.404115 3.924259 4.629865 6.773905 1.551302 2.582936 3.791880 0.000000 3.967729 2.979618 3.708895 4.336503 2.811989 2.258183 1.401062 2.591992 3.094749 3.728841 2.183786 1.420754 4.491896 0.000000 5.314552 3.125481 4.623147 3.668703 2.878032 3.717411 2.481575 3.342947 2.544213 5.171986 3.582858 2.643411 5.967837 1.479000 0.000000 6.469066 3.044025 4.964786 2.380108 2.388007 4.642150 3.710155 3.676250 1.488518 6.035716 4.716823 3.407392 6.917026 2.592447 1.422588 0.000000 5.747142 4.227237 5.695319 4.800349 4.261919 4.594169 2.960664 4.462570 3.809026 6.021689 4.190681 3.706128 6.712417 2.464399 1.420141 2.423440 0.000000 7.730778 4.054270 6.178560 2.747589 3.596846 6.001946 4.885108 4.902553 2.459427 7.402955 6.002593 4.749962 8.290261 3.871608 2.477536 1.410343 2.815236 0.000000 7.129043 5.015678 6.788905 5.001667 5.042572 5.964312 4.333255 5.525114 4.288024 7.392473 5.592084 4.970974 8.117475 3.783457 2.470967 2.805774 1.410329 2.438720 0.000000 8.019907 4.938656 6.994088 4.154639 4.780966 6.563487 5.139221 5.706222 3.764746 7.997750 6.371236 5.398412 8.821841 4.337704 2.862858 2.438206 2.446168 1.408824 1.413355 0.000000 3.751068 4.402618 2.488871 6.721601 4.899478 2.129706 4.368864 3.136096 5.819388 1.099329 3.289173 2.978500 2.206979 4.218621 5.585524 6.228386 6.604851 7.609195 7.923801 8.363888 0.000000 3.298589 4.719818 2.976638 7.493125 5.772556 2.118779 4.132378 3.468357 6.481740 1.104545 3.017200 3.101122 2.216704 4.171953 5.546053 6.490385 6.239370 7.792845 7.586999 8.275288 1.786161 0.000000 2.491283 6.717433 5.037637 8.919209 6.844395 3.321040 4.838052 5.435740 7.818406 2.211695 3.492598 4.702119 1.098809 5.443844 6.917937 7.920229 7.571240 9.279615 8.980881 9.754263 2.791986 2.431343 0.000000 2.477089 6.191233 4.748797 7.816266 5.626377 2.909560 4.315461 4.976135 6.753712 2.211433 3.076647 4.182026 1.100000 4.853219 6.290887 7.090256 7.165929 8.484343 8.544849 9.134956 2.432559 3.099991 1.807922 0.000000 5.179935 4.761156 5.866955 5.770713 4.940336 4.417778 2.669350 4.747653 4.693576 5.765882 3.820318 3.811693 6.326985 2.616137 2.161203 3.411463 1.093968 3.909175 2.178984 3.440182 6.500478 5.887333 7.092578 6.891202 0.000000 8.603799 4.468999 6.660140 2.371972 3.858809 6.764268 5.811425 5.445665 2.615704 8.115465 6.867708 5.477600 9.039182 4.746542 3.451148 2.158084 3.907672 1.092990 3.441946 2.190410 8.200609 8.549352 10.052158 9.149549 5.001486 0.000000 7.643283 5.972031 7.663464 6.071877 6.111758 6.725347 4.989867 6.437099 5.381775 8.119813 6.240414 5.835144 8.777955 4.635867 3.455528 3.900411 2.171732 3.433507 1.094749 2.180671 8.737067 8.232757 9.578904 9.272955 2.506219 4.355419 0.000000 9.081528 5.852755 7.982197 4.797251 5.722799 7.654166 6.205421 6.709672 4.629275 9.083063 7.453186 6.474768 9.914511 5.431651 3.957227 3.430040 3.441069 2.172137 2.183601 1.094401 9.437643 9.338150 10.842380 10.225539 4.349932 2.528351 2.521400 0.000000 0.5615581 0.2244613 0.1857706 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= 218 218 218 218 218 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 9870 NPrTT= 51164 LenC2= 8674 LenP2D= 28305. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.93D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 217 217 217 217 217 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1339.96039038499 -1339.81058827339 0.149802111599 -1340.32759035636 -0.517002082975 -1339.55049988551 0.777090470850 -1340.39085394661 -0.840354061101 -1340.47160831696 -0.080754370348 -1340.48032745519 -0.008719138232 -1340.48295781809 -0.002630362901 -1340.48350040661 -0.000542588516 -1340.48357354259 -0.000073135979 -1340.48358514042 -0.000011597835 -1340.48357301985 0.000012120576 -1340.48357151229 0.000001507553 -1340.48357330321 -0.000001790912 -1340.48357342412 -0.000000120912 -1340.48357355746 -0.000000133338 -1340.48357356603 -0.000000008578 -1340.48357356955 -0.000000003511 -1340.48357356970 -0.000000000151 -1340.48357356969 0.000000000003 -1340.48357356970 -0.000000000011 -1340.48357357 21 1.337264033978e+03 -6.570193612105e+03 2.182031097489e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323400966. IVT= 173166 IEndB= 173166 NGot= 2818572288 MDV= 2500866523 LenX= 2500866523 LenY= 2500815906 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.57199233e-01 -3.72348374e-01 -1.47004559e+00 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 16 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.026848359 0.041459276 -0.030425113 0.046477900 -0.004766853 -0.002505905 -0.047532831 -0.015211932 0.014717823 0.036066937 0.017256401 0.031512146 -0.053285766 0.006124024 0.005811346 -0.038788039 -0.004956782 0.017482004 0.038408337 0.008277758 -0.014384903 0.008461137 0.005850321 -0.002967151 0.004390973 -0.001516219 -0.002470302 -0.011435814 -0.010702449 0.004257625 -0.018624349 -0.006426304 0.008427701 0.009196720 -0.006809639 -0.005072739 -0.006116344 -0.004281607 0.014480347 0.011080933 0.005645691 -0.005704881 0.010858379 -0.001487832 -0.006654856 0.018055402 -0.011350122 -0.018323967 0.000975944 -0.002792129 -0.005968074 0.018243109 0.001257384 0.004149658 0.003214905 -0.005622093 -0.008845256 0.007609735 -0.000254529 0.000707790 -0.001351663 -0.005879565 0.001960436 -0.005469536 -0.007165549 0.000369550 -0.001866204 0.000075046 -0.004385892 -0.000962865 0.002981822 0.003063231 -0.005516651 -0.000280607 -0.000996202 -0.002967158 0.004033716 0.006183365 0.002044680 -0.003262906 -0.004896824 0.005680487 -0.000194322 0.000479045 0.053285766 0.015691672 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1340.51841391180 -1340.51844342815 -0.000029516346 -1340.51844097959 0.000002448553 -1340.51844375803 -0.000002778436 -1340.51844371501 0.000000043020 -1340.51844391673 -0.000000201716 -1340.51844392212 -0.000000005392 -1340.51844392242 -0.000000000299 -1340.51844392272 -0.000000000306 -1340.51844392276 -0.000000000039 -1340.51844392 10 1.335456761205e+03 -6.488436182329e+03 2.142458462530e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323400966. IVT= 173166 IEndB= 173166 NGot= 2818572288 MDV= 2500866523 LenX= 2500866523 LenY= 2500815906 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.140171 -18.801740 -18.801000 -18.798690 -18.797663 -14.217433 -14.212732 -14.105275 -14.031339 -10.020714 -10.014749 -9.990533 -9.987414 -9.984351 -9.977417 -9.963810 -9.940983 -9.939925 -9.939278 -9.938464 -7.740883 -5.763863 -5.759728 -5.749689 -1.112160 -1.108398 -0.996215 -0.956067 -0.950914 -0.872237 -0.824291 -0.805650 -0.749879 -0.744199 -0.731367 -0.709082 -0.662620 -0.646591 -0.614517 -0.584959 -0.569780 -0.555696 -0.534039 -0.505327 -0.495553 -0.490217 -0.475379 -0.467043 -0.465905 -0.457108 -0.452729 -0.440977 -0.433549 -0.428062 -0.414846 -0.412113 -0.406763 -0.390261 -0.385784 -0.358512 -0.354358 -0.342112 -0.340679 -0.295000 -0.286966 -0.271370 -0.269694 -0.266837 -0.264264 -0.255779 -0.254475 -0.252385 -0.239735 -0.236450 -0.216887 -0.146593 -0.130382 -0.073380 -0.061448 -0.055247 -0.039327 -0.007603 -0.001294 0.047124 0.056880 0.060656 0.073279 0.075158 0.078546 0.103277 0.113518 0.114954 0.116011 0.123182 0.135568 0.139516 0.149054 0.154379 0.168234 0.179451 0.191306 0.195186 0.201716 0.208230 0.220220 0.225081 0.227912 0.235636 0.241184 0.251361 0.258339 0.264540 0.270683 0.274872 0.284468 0.296940 0.307092 0.311859 0.315900 0.331180 0.332783 0.339904 0.349795 0.353697 0.357096 0.364209 0.374123 0.383097 0.396777 0.399491 0.409135 0.414402 0.435676 0.443626 0.445798 0.460295 0.469029 0.477875 0.488984 0.505757 0.512970 0.523968 0.545284 0.558308 0.559968 0.572321 0.586905 0.587550 0.590767 0.592806 0.602391 0.613386 0.619349 0.632465 0.643407 0.659584 0.667534 0.685683 0.700687 0.719331 0.723166 0.751629 0.763487 0.788861 0.795945 0.812635 0.824703 0.846444 0.856680 0.871870 0.890712 0.897460 0.903954 0.913702 0.927905 0.956721 0.969469 0.976017 0.992338 1.008410 1.020319 1.043324 1.074017 1.098899 1.116900 1.137828 1.153700 1.204176 1.217451 1.253850 1.280227 1.336651 1.367537 1.408803 1.454578 1.492442 1.573371 1.626444 1.742014 1.759926 5.076220 5.096091 5.152147 7.413619 22.280343 22.412632 22.453313 22.478657 22.544938 22.553452 22.566984 22.637282 22.645663 22.688128 22.749164 31.329976 31.351612 31.446198 31.531494 41.455123 41.470603 41.551148 41.557265 191.673964 121.096027 29.116547 29.116484 29.116679 29.117103 22.046828 22.046852 22.044080 22.046177 15.953838 15.953749 15.958431 15.953854 15.953613 15.956953 15.953235 15.953662 15.955176 15.955673 15.954070 18.393190 17.454386 17.459738 17.474186 2.487451 2.471099 1.825008 2.815539 2.791659 1.927840 1.609016 1.901226 1.879386 1.841175 1.939083 1.810881 1.990340 1.885239 1.677071 1.937789 1.633729 1.731870 1.882756 1.844896 1.935500 1.682259 1.557587 1.813021 1.761006 1.792759 1.941140 2.118551 1.683910 1.809841 1.411837 1.468158 1.604610 1.522146 1.266760 1.171741 1.442924 1.797141 1.483714 1.463397 1.677317 2.310194 2.160613 1.763443 2.207362 2.303026 1.821497 1.936833 2.491936 2.464284 1.950292 2.399833 2.570988 1.599650 2.052460 1.799364 2.124846 2.357099 2.171311 2.325743 1.542366 2.748610 2.538441 1.989317 1.757858 1.992802 1.939907 1.548745 1.432305 1.452737 1.836834 1.445380 1.924915 2.086748 1.682840 1.913843 2.139488 1.765303 1.467592 1.981364 1.859245 1.612723 1.926999 1.657945 1.558089 1.502280 1.776922 1.493011 1.691038 1.677457 2.199548 2.068515 1.707459 1.702966 2.093497 1.968142 1.823415 1.787528 2.329049 1.848481 1.665817 1.999392 1.596476 1.777900 2.091698 2.086151 2.196660 2.399455 2.688893 2.438144 2.347666 2.189817 2.236349 2.380422 2.545689 2.425533 2.326379 2.589668 2.114771 2.558682 2.421060 2.427766 2.367061 2.284395 2.539109 2.097613 2.946207 2.158333 2.247714 2.384417 2.314713 2.216659 2.410505 2.431173 2.563172 2.352074 2.532338 2.338276 2.480830 2.350595 2.468826 2.572256 2.437941 2.751992 2.741695 2.723674 2.840198 2.926294 2.740844 2.813213 2.692783 2.856667 2.892623 2.726443 2.764389 2.832857 2.822510 2.826314 2.818312 2.901019 2.651471 2.819323 2.732178 2.714075 3.104736 2.786077 2.766801 3.904046 3.759193 3.948443 3.164163 4.294603 4.915529 4.989368 5.345470 5.378516 13.838348 13.881097 13.873488 29.791179 57.407969 57.403796 57.408902 57.408713 57.405767 57.400514 57.382958 57.400840 57.400683 57.392987 57.383012 80.068220 80.066339 80.072156 80.069199 105.852634 105.848580 105.838941 105.837861 495.278136 1.335456761205D+03 PT7982.900S Sun Sep 3 00:05:12 2017 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 S O O O O N N N N C C C C C C C C C C C H H H H H H H H 0.354615 -0.205350 -0.221544 -0.191969 -0.185951 -0.143924 0.078881 0.036944 0.032305 -0.314612 -0.277064 0.244073 -0.723998 -0.018383 0.325953 0.195293 -0.347151 -0.381865 -0.228826 -0.203808 0.284978 0.261424 0.286298 0.302919 0.257696 0.289149 0.246985 0.246929 0.00000 -14.21743 -14.21273 -14.10527 -14.03134 -10.02071 -10.01475 -9.99053 -9.98741 -9.98435 -9.97742 -9.96381 -9.94098 -9.93992 -9.93928 -9.93846 -7.74088 -5.76386 -5.75973 -5.74969 -1.11216 -1.10840 -0.99621 -0.95607 -0.95091 -0.87224 -0.82429 -0.80565 -0.74988 -0.74420 -0.73137 -0.70908 -0.66262 -0.64659 -0.61452 -0.58496 -0.56978 -0.55570 -0.53404 -0.50533 -0.49555 -0.49022 -0.47538 -0.46704 -0.46591 -0.45711 -0.45273 -0.44098 -0.43355 -0.42806 -0.41485 -0.41211 -0.40676 -0.39026 -0.38578 -0.35851 -0.35436 -0.34211 -0.34068 -0.29500 -0.28697 -0.27137 -0.26969 -0.26684 -0.26426 -0.25578 -0.25448 -0.25238 -0.23974 -0.23645 -0.21689 -0.14659 -0.13038 -0.07338 -0.06145 -0.05525 -0.03933 -0.00760 -0.00129 0.04712 0.05688 0.06066 0.07328 0.07516 0.07855 0.10328 0.11352 0.11495 0.11601 0.12318 0.13557 0.13952 0.14905 0.15438 0.16823 0.17945 0.19131 0.19519 0.20172 0.20823 0.22022 0.22508 0.22791 0.23564 0.24118 0.25136 0.25834 0.26454 0.27068 0.27487 0.28447 0.29694 0.30709 0.31186 0.31590 0.33118 0.33278 0.33990 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74110 1.22726 0.97887 1.00646 1.09832 0.85416 1.78836 1.80855 1.79721 0.21224 0.20904 0.21086 0.57257 0.83242 0.68684 0.28354 0.82563 0.55780 1.13276 0.85882 0.98937 0.94262 0.90737 1.17483 1.20459 0.19435 0.39833 0.40194 1.13275 0.85885 0.98783 0.93565 1.03153 1.11702 1.13904 0.26818 0.38379 0.37741 1.13277 0.85880 0.99252 0.93183 1.10644 1.10261 1.07544 0.32072 0.37747 0.29240 1.13275 0.85882 0.98933 0.94042 0.91799 1.01253 1.35756 0.21292 0.33725 0.44975 1.15921 0.83097 0.83515 0.67215 0.97586 1.07052 1.03998 0.11188 0.27503 0.19591 1.15982 0.83021 0.88921 0.79067 0.92064 0.95963 1.02484 -0.04392 0.25373 0.24816 1.15959 0.83054 0.88978 0.62537 0.95238 0.99117 0.98728 0.03824 0.25658 0.22735 1.15967 0.83045 0.89359 0.65892 0.94926 0.96189 0.99296 0.10319 0.26790 0.16104 1.17432 0.81427 0.74031 0.60964 0.72769 0.93140 0.97435 0.04991 0.11463 0.16040 1.17436 0.81415 0.77515 0.46548 0.91239 0.83937 0.81509 0.06829 0.19142 0.15674 1.17421 0.81407 0.75724 0.27289 0.82496 0.89849 0.87364 -0.01527 0.09340 0.05191 1.17435 0.81419 0.71979 0.80560 0.91619 0.90887 0.80723 0.16279 0.22097 0.15355 1.17435 0.81387 0.76223 0.43630 0.92110 0.81992 0.83467 -0.10925 0.14961 0.13262 1.17431 0.81377 0.75576 0.45010 0.89894 0.79549 0.91776 -0.13734 0.18693 -0.14230 1.17439 0.81378 0.76390 0.41444 0.94055 0.83599 0.78952 -0.13077 0.18607 -0.03407 1.17440 0.81395 0.75620 0.57103 0.93725 0.75405 0.91549 0.07862 0.22276 0.11895 1.17438 0.81400 0.75518 0.57525 0.91722 0.75297 0.94598 0.11051 0.21148 0.11474 1.17443 0.81410 0.75807 0.54163 0.91728 0.74568 0.93712 -0.00302 0.22780 0.12544 1.17441 0.81412 0.75683 0.54109 0.94874 0.75407 0.90182 0.12894 0.21974 -0.03088 0.50559 0.20848 0.51007 0.22591 0.50798 0.21384 0.50925 0.18802 0.51148 0.22238 0.50629 0.20895 0.51408 0.24406 0.51371 0.24162 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 S O O O O N N N N C C C C C C C C C C C H H H H H H H H 0.308774 -0.204991 -0.232061 -0.191009 -0.209320 -0.166669 -0.032987 0.041719 0.021135 -0.296904 -0.212459 0.254461 -0.683528 0.064590 0.286571 0.246204 -0.342700 -0.371718 -0.238536 -0.208882 0.285926 0.264024 0.278183 0.302730 0.266141 0.284765 0.241864 0.244678 0.00000 -1.16570046e+00 -9.82068165e-02 -1.97480631e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9629 -0.2496 -5.0195 5.8340 -79.6109 -131.0427 -134.5832 -1.3956 -11.3636 8.7447 35.4681 -15.9638 -19.5043 -1.3956 -11.3636 8.7447 21.4927 5.7705 -24.7175 26.0964 -0.0952 -17.1195 38.2635 -3.5315 -4.0154 -7.9342 -4191.3416 -737.6131 -1767.2787 46.9431 -312.3653 90.8479 196.0434 -323.7413 191.5145 -1028.0329 -1186.2547 -458.3547 97.2737 -49.5109 -14.6668 0 -1340.5184439 9.309E-9 3.138E-5 26.3696346,-11.8686819,-14.5009528,-1.0376004,-8.4485314,6.5014777 C01 [X(C11H8N4O4S1)] -1.1657005 -0.0982068 -1.9748063 @ 0.000015256 -0.000003347 -0.000004399 0.000033382 0.000001650 0.000016941 -0.000034789 -0.000002291 0.000004282 0.000071887 -0.000008393 0.000023636 -0.000065021 0.000046493 -0.000012513 0.000048110 -0.000043130 0.000110193 0.000014096 -0.000017587 0.000052045 -0.000004102 -0.000017260 0.000005371 -0.000001112 -0.000041902 -0.000035986 -0.000042911 0.000016073 -0.000000504 -0.000030722 0.000006690 -0.000075899 -0.000023633 0.000017184 0.000011504 0.000016133 0.000011878 0.000008666 -0.000014106 0.000077678 -0.000108865 0.000012257 -0.000054312 -0.000069054 0.000028452 0.000021309 0.000046405 -0.000009997 0.000002315 0.000022899 -0.000025231 0.000016871 0.000022570 0.000024630 0.000000752 0.000015287 -0.000007035 -0.000006766 -0.000025960 0.000010329 -0.000009590 -0.000000574 -0.000004673 -0.000000435 -0.000019178 -0.000006510 -0.000008904 -0.000001297 -0.000005685 0.000001708 -0.000007533 -0.000010454 -0.000002449 0.000005742 0.000004932 0.000004194 0.000009067 0.000002760 -0.000005142 -0.000001218 0.000003758 -0.000003284 0.000008372 284.20709999999985 AuxInfo=1/0/N:19,20,17,18,10,13,15,16,14,12,11,7,6,9,8,4,5,2,3,1/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.2,16.1,17.1,18.1,19.1/rA:28SO1O1O1O1NN2NNCC3C3CC3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s2s3;s4s5;s6;s1s6s7;s6s8;s1s10;s7s12;s14;s9s15;s15;s16;s17;s18s19;s10;s10;s13;s13;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2159 CBGUSER 000150396 EM64L-G09RevD.01 3-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H8N4O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.20709999999985 0 1 AuxInfo=1/0/N:19,20,17,18,10,13,15,16,14,12,11,7,6,9,8,4,5,2,3,1/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.2,16.1,17.1,18.1,19.1/rA:28SO1O1O1O1NN2NNCC3C3CC3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s2s3;s4s5;s6;s1s6s7;s6s8;s1s10;s7s12;s14;s9s15;s15;s16;s17;s18s19;s10;s10;s13;s13;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32181.inp" -scrdir="/scratch/" chk=000150396-Freq.chk nprocshared=12 mem=21GB #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 000150396 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 32 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000167 0.000048 0.017794 0.006087 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.280454e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1670.0025090797 224 524 224 75 75 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 28 28 28 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 0 284.20709999999985 AuxInfo=1/0/N:19,20,17,18,10,13,15,16,14,12,11,7,6,9,8,4,5,2,3,1/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.2,16.1,17.1,18.1,19.1/rA:28SO1O1O1O1NN2NNCC3C3CC3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s2s3;s4s5;s6;s1s6s7;s6s8;s1s10;s7s12;s14;s9s15;s15;s16;s17;s18s19;s10;s10;s13;s13;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.224934 0.000000 5.357203 2.297157 0.000000 7.901638 3.390735 5.253621 0.000000 5.789407 3.053236 4.151302 2.274890 0.000000 2.675391 3.628621 2.778833 5.772815 3.870285 0.000000 2.887862 4.318029 4.590127 5.516419 3.738060 2.278761 0.000000 5.136062 1.296282 1.306491 4.246645 3.171040 2.472474 3.699217 0.000000 6.658275 2.856668 4.593798 1.287741 1.290846 4.636549 4.232963 3.459122 0.000000 2.814741 4.520650 2.888055 6.913701 5.013967 1.478781 3.636607 3.231527 5.875660 0.000000 1.796059 4.547021 4.117755 6.207410 4.216649 1.380976 1.349716 3.586270 4.957579 2.443741 0.000000 3.897576 2.333561 2.336852 4.550079 2.949622 1.403014 2.303315 1.421427 3.451245 2.673236 2.225338 0.000000 1.926054 5.885617 4.399904 7.887107 5.774791 2.404115 3.924259 4.629866 6.773906 1.551303 2.582937 3.791881 0.000000 3.967730 2.979617 3.708894 4.336504 2.811990 2.258184 1.401062 2.591991 3.094749 3.728842 2.183786 1.420754 4.491897 0.000000 5.314552 3.125481 4.623147 3.668703 2.878032 3.717412 2.481575 3.342947 2.544213 5.171985 3.582858 2.643411 5.967837 1.479000 0.000000 6.469066 3.044024 4.964785 2.380108 2.388007 4.642150 3.710155 3.676250 1.488518 6.035716 4.716823 3.407392 6.917027 2.592447 1.422589 0.000000 5.747142 4.227237 5.695318 4.800349 4.261919 4.594169 2.960664 4.462570 3.809026 6.021689 4.190681 3.706128 6.712417 2.464399 1.420141 2.423440 0.000000 7.730778 4.054270 6.178559 2.747589 3.596846 6.001946 4.885108 4.902552 2.459426 7.402955 6.002593 4.749962 8.290262 3.871608 2.477536 1.410343 2.815236 0.000000 7.129043 5.015677 6.788905 5.001667 5.042572 5.964312 4.333255 5.525114 4.288023 7.392473 5.592084 4.970974 8.117475 3.783456 2.470967 2.805774 1.410329 2.438720 0.000000 8.019907 4.938657 6.994089 4.154640 4.780967 6.563488 5.139221 5.706222 3.764746 7.997750 6.371236 5.398413 8.821841 4.337704 2.862859 2.438207 2.446169 1.408825 1.413355 0.000000 3.751068 4.402618 2.488871 6.721601 4.899478 2.129706 4.368864 3.136096 5.819388 1.099329 3.289173 2.978500 2.206980 4.218621 5.585524 6.228386 6.604851 7.609195 7.923801 8.363888 0.000000 3.298589 4.719818 2.976638 7.493125 5.772556 2.118778 4.132377 3.468357 6.481740 1.104545 3.017200 3.101122 2.216704 4.171953 5.546052 6.490385 6.239370 7.792844 7.586999 8.275288 1.786161 0.000000 2.491283 6.717433 5.037637 8.919210 6.844395 3.321040 4.838053 5.435741 7.818407 2.211696 3.492598 4.702120 1.098809 5.443845 6.917938 7.920230 7.571241 9.279615 8.980881 9.754264 2.791986 2.431343 0.000000 2.477089 6.191233 4.748796 7.816266 5.626377 2.909559 4.315460 4.976135 6.753712 2.211432 3.076647 4.182026 1.099999 4.853220 6.290887 7.090256 7.165929 8.484343 8.544849 9.134957 2.432559 3.099990 1.807921 0.000000 5.179935 4.761156 5.866955 5.770713 4.940336 4.417779 2.669351 4.747653 4.693576 5.765882 3.820319 3.811693 6.326985 2.616137 2.161203 3.411463 1.093968 3.909175 2.178983 3.440181 6.500478 5.887333 7.092579 6.891203 0.000000 8.603799 4.468999 6.660140 2.371972 3.858808 6.764268 5.811425 5.445664 2.615703 8.115465 6.867707 5.477599 9.039182 4.746541 3.451148 2.158084 3.907672 1.092989 3.441946 2.190410 8.200609 8.549351 10.052158 9.149549 5.001485 0.000000 7.643283 5.972031 7.663464 6.071877 6.111758 6.725347 4.989867 6.437099 5.381775 8.119813 6.240414 5.835144 8.777955 4.635867 3.455529 3.900412 2.171732 3.433508 1.094750 2.180671 8.737067 8.232757 9.578905 9.272955 2.506218 4.355419 0.000000 9.081528 5.852755 7.982197 4.797251 5.722799 7.654166 6.205421 6.709672 4.629274 9.083063 7.453185 6.474767 9.914511 5.431651 3.957227 3.430040 3.441069 2.172137 2.183601 1.094400 9.437643 9.338149 10.842380 10.225538 4.349931 2.528350 2.521400 0.000000 C11H8N4O4S 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 0 284.20709999999985 AuxInfo=1/0/N:19,20,17,18,10,13,15,16,14,12,11,7,6,9,8,4,5,2,3,1/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.2,16.1,17.1,18.1,19.1/rA:28SO1O1O1O1NN2NNCC3C3CC3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s2s3;s4s5;s6;s1s6s7;s6s8;s1s10;s7s12;s14;s9s15;s15;s16;s17;s18s19;s10;s10;s13;s13;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5615581 0.2244613 0.1857706 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= 9870 NPrTT= 51164 LenC2= 8674 LenP2D= 28305. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.93D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 217 217 217 217 217 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1339.97304854632 -1339.69595499610 0.277093550215 -1340.32576416050 -0.629809164393 -1339.87289722338 0.452866937111 -1340.43617502480 -0.563277801420 -1340.50719692363 -0.071021898824 -1340.51307172059 -0.005874796965 -1340.51710792008 -0.004036199486 -1340.51824169277 -0.001133772689 -1340.51833873632 -0.000097043549 -1340.51835609769 -0.000017361369 -1340.51846230391 -0.000106206228 -1340.51846033099 0.000001972929 -1340.51846244387 -0.000002112887 -1340.51846186579 0.000000578078 -1340.51846286170 -0.000000995906 -1340.51846298551 -0.000000123810 -1340.51846299073 -0.000000005218 -1340.51846299184 -0.000000001116 -1340.51846299193 -0.000000000083 -1340.51846299200 -0.000000000077 -1340.51846299 21 1.335456710015e+03 -6.488436107082e+03 2.142458424996e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323401330. IVT= 173530 IEndB= 173530 NGot= 2818572288 MDV= 2500866159 LenX= 2500866159 LenY= 2500815542 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= 25200 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 2818571780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323236419. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.28D-14 1.15D-09 XBig12= 9.15D+02 1.82D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.28D-14 1.15D-09 XBig12= 1.54D+03 1.02D+01. 84 vectors produced by pass 2 Test12= 1.28D-14 1.15D-09 XBig12= 2.61D+00 1.64D-01. 84 vectors produced by pass 3 Test12= 1.28D-14 1.15D-09 XBig12= 4.64D-03 7.95D-03. 79 vectors produced by pass 4 Test12= 1.28D-14 1.15D-09 XBig12= 1.84D-06 8.68D-05. 25 vectors produced by pass 5 Test12= 1.28D-14 1.15D-09 XBig12= 2.03D-10 1.17D-06. 3 vectors produced by pass 6 Test12= 1.28D-14 1.15D-09 XBig12= 4.80D-14 3.50D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 443 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.442 5.958 195.511 13.765 2.565 105.930 593.221 -15.512 522.665 42.978 -26.740 207.053 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1882.500S Sun Sep 3 00:07:51 2017 -88.14018 -18.80173 -18.80100 -18.79869 -18.79766 -14.21743 -14.21273 -14.10527 -14.03134 -10.02072 -10.01475 -9.99054 -9.98741 -9.98435 -9.97743 -9.96381 -9.94098 -9.93992 -9.93927 -9.93846 -7.74089 -5.76387 -5.75973 -5.74969 -1.11216 -1.10840 -0.99622 -0.95606 -0.95091 -0.87224 -0.82429 -0.80565 -0.74988 -0.74420 -0.73137 -0.70908 -0.66262 -0.64659 -0.61452 -0.58496 -0.56978 -0.55570 -0.53404 -0.50533 -0.49555 -0.49022 -0.47538 -0.46704 -0.46590 -0.45711 -0.45273 -0.44098 -0.43355 -0.42806 -0.41485 -0.41211 -0.40676 -0.39026 -0.38579 -0.35851 -0.35436 -0.34212 -0.34068 -0.29500 -0.28697 -0.27137 -0.26969 -0.26684 -0.26426 -0.25578 -0.25447 -0.25238 -0.23974 -0.23645 -0.21689 -0.14659 -0.13038 -0.07338 -0.06146 -0.05525 -0.03933 -0.00760 -0.00129 0.04713 0.05689 0.06066 0.07328 0.07516 0.07855 0.10328 0.11351 0.11495 0.11601 0.12318 0.13556 0.13952 0.14905 0.15438 0.16824 0.17945 0.19132 0.19521 0.20178 0.20824 0.22022 0.22510 0.22791 0.23562 0.24119 0.25136 0.25834 0.26454 0.27067 0.27487 0.28446 0.29695 0.30710 0.31184 0.31590 0.33118 0.33281 0.33990 0.34978 0.35369 0.35710 0.36422 0.37413 0.38309 0.39677 0.39949 0.40914 0.41440 0.43567 0.44363 0.44580 0.46030 0.46905 0.47788 0.48899 0.50575 0.51298 0.52400 0.54527 0.55831 0.55997 0.57232 0.58689 0.58754 0.59078 0.59282 0.60239 0.61342 0.61936 0.63246 0.64342 0.65958 0.66754 0.68569 0.70068 0.71934 0.72317 0.75164 0.76349 0.78887 0.79594 0.81264 0.82473 0.84648 0.85669 0.87188 0.89072 0.89747 0.90398 0.91370 0.92789 0.95670 0.96947 0.97600 0.99234 1.00841 1.02032 1.04333 1.07401 1.09888 1.11690 1.13783 1.15371 1.20419 1.21747 1.25389 1.28023 1.33670 1.36753 1.40882 1.45458 1.49244 1.57339 1.62646 1.74203 1.75993 5.07620 5.09610 5.15213 7.41362 22.28034 22.41263 22.45331 22.47865 22.54494 22.55345 22.56697 22.63728 22.64566 22.68813 22.74917 31.32998 31.35162 31.44620 31.53150 41.45512 41.47061 41.55115 41.55726 191.67396 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 S O O O O N N N N C C C C C C C C C C C H H H H H H H H 0.308855 -0.204991 -0.232074 -0.191024 -0.209346 -0.166833 -0.033002 0.041675 0.021202 -0.296852 -0.212592 0.254626 -0.683492 0.064659 0.286621 0.246035 -0.342770 -0.371605 -0.238536 -0.208865 0.285900 0.264020 0.278189 0.302733 0.266156 0.284765 0.241861 0.244682 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S O O O O N N N N C C C C C C C C C C C 0.308855 -0.204991 -0.232074 -0.191024 -0.209346 -0.166833 -0.033002 0.041675 0.021202 0.253068 -0.212592 0.254626 -0.102569 0.064659 0.286621 0.246035 -0.076614 -0.086840 0.003325 0.035817 0.00000 1.39710834e+00 -1.70573384e+00 -6.38365695e-01 2.75442037e+02 5.95800604e+00 1.95511157e+02 1.37650780e+01 2.56540183e+00 1.05930430e+02 -7.3398 -0.0006 0.0013 0.0013 3.7232 6.6018 30.8219 52.8882 61.1046 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.7432 52.8853 61.1015 76.9196 91.8145 111.4101 134.9603 138.9221 172.6943 176.4075 219.0201 244.5551 269.4781 280.3097 351.3625 367.0704 383.7387 404.7784 429.8211 461.3491 484.2962 532.3552 566.8742 611.1044 624.5283 637.0970 660.2298 672.4215 677.4447 689.5871 715.7984 744.3278 751.0277 765.9931 784.2413 805.5215 859.2622 893.1431 965.5666 974.4644 987.6212 1000.4574 1012.4462 1039.5335 1056.7974 1107.8003 1123.9845 1143.0924 1170.0925 1176.2784 1185.1085 1217.7103 1231.4253 1261.6605 1272.1119 1290.6911 1303.1454 1329.0312 1347.6184 1372.3127 1383.5961 1390.3308 1422.2560 1431.3652 1453.8895 1456.2380 1481.2807 1528.6880 1576.4281 1614.7798 3026.7524 3062.3682 3118.0550 3145.7529 3149.8784 3161.4058 3174.3932 3186.8790 9.9741 6.0962 10.5136 8.5345 5.8044 6.0960 7.6900 2.8512 8.7404 6.6899 5.5010 6.2912 6.0315 9.8475 8.6862 13.2845 9.2715 5.4281 5.6106 6.2997 6.1856 5.8509 7.7604 5.8820 8.3212 6.6370 6.0201 7.0911 6.9352 4.2152 7.0090 4.9974 7.0465 8.1448 1.4186 8.2384 1.8278 1.3979 3.4664 1.4120 4.0437 1.3487 1.4710 3.0031 3.8966 4.9147 3.9680 1.9268 1.3481 1.0795 1.2529 11.4574 5.3312 1.7334 1.6219 1.5819 3.7709 10.8133 7.8862 10.5923 5.1300 2.8164 7.8761 2.6666 1.3578 1.9208 1.1437 6.7921 6.3462 7.4655 1.0658 1.0589 1.0995 1.0867 1.1095 1.0915 1.0964 1.0977 0.0056 0.0100 0.0231 0.0298 0.0288 0.0446 0.0825 0.0324 0.1536 0.1227 0.1555 0.2217 0.2581 0.4559 0.6318 1.0546 0.8044 0.5240 0.6107 0.7900 0.8548 0.9770 1.4693 1.2942 1.9122 1.5872 1.5461 1.8891 1.8752 1.1810 2.1159 1.6313 2.3417 2.8156 0.5141 3.1495 0.7951 0.6570 1.9041 0.7900 2.3239 0.7953 0.8884 1.9121 2.5640 3.5536 2.9535 1.4833 1.0875 0.8800 1.0368 10.0097 4.7631 1.6257 1.5464 1.5526 3.7729 11.2532 8.4383 11.7529 5.7861 3.2076 9.3867 3.2189 1.6911 2.3999 1.4785 9.3517 9.2921 11.4693 5.7528 5.8508 6.2983 6.3361 6.4858 6.4272 6.5093 6.5684 0.8483 4.7037 1.3501 3.1158 3.2187 1.5077 0.1185 0.1809 4.2450 8.1228 1.9270 0.7116 1.7147 3.8051 2.0138 1.1228 0.8952 0.3402 1.1689 0.8180 1.8531 1.6315 4.9229 5.4809 4.2709 4.4704 4.8841 24.9764 2.8735 2.6924 11.6922 0.4340 15.2729 8.1501 61.2881 7.9906 4.6165 1.6960 3.4303 2.1027 1.3553 1.6190 1.6618 1.6084 22.3653 44.4384 66.4923 15.3366 5.6969 2.4844 18.1686 160.6617 106.5818 78.3912 1.3662 34.8631 115.5081 195.2499 153.4761 247.4788 10.5742 5.1235 148.3720 10.0413 29.9905 53.7641 14.7179 35.3997 9.6558 1.2557 13.1469 16.0390 3.1486 2.5858 5.2724 10.6815 6.6345 8.2135 16 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.02 -0.08 -0.19 0.02 0.05 0.08 0.02 0.12 0.31 -0.04 0.16 -0.38 -0.13 0.10 -0.02 0.01 0.01 0.05 0.02 -0.04 -0.09 0.01 0.07 0.16 -0.06 0.10 -0.16 0.00 0.03 0.07 0.01 -0.04 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