Gaussian 09 GINC-KIMIK2068 CBGUSER 000192061 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 160.0865 0 1 AuxInfo=1/0/N:12,8,10,7,6,9,11,5,4,2,1,3/CRV:6.3,7.3,10.1,12.1/rA:26OO1O1NNCCCC3CC3CHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s2s5s7;s5;s1s3s6;s10;s6;s7;s7;s4;s8;s8;s8;s10;s10;s5;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29176.inp" -scrdir="/scratch/" chk=000192061.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 000192061 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 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 11 26 9 11 6 7 16 9 10 22 8 11 13 9 14 15 17 18 19 12 20 21 23 24 25 1.3862 0.9917 1.2219 1.2029 1.4957 1.4816 1.0307 1.3907 1.4855 1.0127 1.5248 1.5323 1.126 1.5305 1.1161 1.1192 1.0985 1.0979 1.1009 1.5259 1.1133 1.1189 1.098 1.0954 1.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 6 6 7 9 9 10 4 4 4 8 8 11 4 4 4 9 9 14 6 6 6 17 17 18 2 2 5 5 5 5 12 12 20 1 1 3 10 10 10 23 23 24 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 26 7 16 16 10 22 22 8 11 13 11 13 13 9 14 15 14 15 15 17 18 19 18 19 19 5 7 7 12 20 21 20 21 21 3 6 6 23 24 25 24 25 25 112.7442 112.6698 109.8886 109.8639 121.0789 121.8974 116.4269 111.3684 104.7788 112.9135 109.6529 109.5356 108.4268 113.2306 107.0002 109.1704 109.8919 111.1259 106.0965 111.3053 111.4937 111.8211 107.3428 107.9464 106.6856 121.7834 122.5596 115.6442 111.3296 108.3846 108.8539 110.7367 110.3883 107.0178 119.3374 108.7106 131.9373 111.574 112.4655 110.7379 107.4851 107.0158 107.2952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 7 7 7 16 16 16 6 6 6 16 16 16 10 10 22 22 9 9 9 22 22 22 4 4 4 11 11 11 13 13 13 4 4 8 8 13 13 4 4 14 14 15 15 5 5 5 20 20 20 21 21 21 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 3 6 8 11 13 8 11 13 9 14 15 9 14 15 2 7 2 7 12 20 21 12 20 21 17 18 19 17 18 19 17 18 19 1 3 1 3 1 3 2 5 2 5 2 5 23 24 25 23 24 25 23 24 25 -2.3147 178.9154 -152.61 88.9184 -28.8841 -29.7424 -148.214 93.9835 75.3083 -163.4656 -49.0573 -47.5732 73.653 -171.9387 5.0594 -176.2115 175.8845 -5.3864 114.2298 -123.7423 -7.6773 -57.0756 64.9524 -178.9827 65.7872 -174.3821 -55.0372 -178.7079 -58.8771 60.4678 -59.8355 59.9953 179.3402 -82.2536 99.1881 158.1193 -20.439 38.5649 -139.9935 6.2037 -172.5146 -113.3785 67.9033 129.4986 -49.2196 -60.0615 60.8109 -179.152 179.2829 -59.8447 60.1924 60.9515 -178.1761 -58.139 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 156 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 26 26 26 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= 5050 NPrTT= 25494 LenC2= 4636 LenP2D= 15668. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 3.78D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00015 0.00085 0.00233 0.00341 0.00394 0.00452 0.00595 0.00888 0.01721 0.01788 0.01887 0.03268 0.04036 0.04183 0.04763 0.05004 0.05300 0.05345 0.05511 0.05658 0.05666 0.05753 0.06375 0.07026 0.09474 0.10103 0.12040 0.12664 0.13286 0.14468 0.15751 0.15942 0.16001 0.16008 0.16070 0.16080 0.16244 0.18143 0.19248 0.21185 0.21877 0.22531 0.22815 0.24127 0.25380 0.26088 0.27409 0.29512 0.29568 0.30003 0.30561 0.31556 0.31992 0.32186 0.32280 0.32727 0.33588 0.33641 0.33856 0.33917 0.33933 0.34078 0.34258 0.35619 0.36275 0.42900 0.45682 0.46566 0.48376 0.49291 0.81738 1.00552 RFO step: Lambda=-3.17466981D-08. 1 2 3 0.00594730 0.00002196 0.00000000 0.00001537 0.00000099 0.00000099 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 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 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 2.66668 1.88268 2.40116 2.35733 2.81496 2.76783 1.94219 2.61291 2.78660 1.93226 2.90235 2.90030 2.10280 2.93937 2.09354 2.08833 2.08644 2.08372 2.08579 2.91504 2.09317 2.08493 2.08605 2.09065 2.08871 1.89870 2.02811 1.92062 1.94315 2.15023 2.06860 2.06417 1.92684 1.86873 1.94453 1.93178 1.90632 1.88518 1.97627 1.89477 1.90475 1.88043 1.93094 1.87344 1.90958 1.93834 1.92728 1.89570 1.91324 1.87917 2.15052 2.12212 2.01025 1.96578 1.90862 1.84934 1.92430 1.93184 1.88075 2.11901 1.93310 2.23088 1.93120 1.94828 1.92235 1.89013 1.88996 1.88012 -0.04125 3.08093 -2.60520 1.57387 -0.48383 -0.37688 -2.48100 1.74449 1.19382 -3.00195 -0.96517 -1.02335 1.06407 3.10084 0.05498 -3.06075 -3.10765 0.05980 2.00719 -2.13002 -0.10729 -1.11342 1.03255 3.05529 1.12616 -3.06453 -0.98114 -3.09108 -0.99858 1.08480 -1.01769 1.07481 -3.12500 -1.29278 1.82785 2.88945 -0.27311 0.80329 -2.35927 0.38539 -2.78160 -1.71022 1.40597 2.52996 -0.63704 -1.04891 1.05744 -3.13800 3.09709 -1.07974 1.00801 1.01781 3.12416 -1.07128 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 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 0.00001 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 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 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 0.00001 0.00001 0.00001 0.00001 -0.00007 0.00005 -0.00001 0.00004 -0.00002 0.00000 0.00001 0.00004 0.00005 -0.00004 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00005 0.00004 0.00001 0.00001 0.00002 -0.00002 -0.00004 -0.00003 0.00004 -0.00006 0.00013 -0.00008 -0.00005 0.00000 0.00004 0.00004 -0.00005 0.00006 -0.00009 -0.00001 -0.00006 -0.00002 -0.00008 0.00007 0.00010 0.00004 0.00004 -0.00006 0.00000 -0.00003 0.00002 0.00005 -0.00006 0.00000 -0.00009 0.00012 -0.00007 -0.00011 0.00030 -0.00015 -0.00002 0.00001 0.00001 0.00013 0.00002 -0.00003 -0.00003 0.00000 -0.00010 0.00009 0.00008 -0.00041 -0.00037 -0.00030 -0.00046 -0.00042 -0.00036 -0.00030 -0.00045 -0.00037 -0.00029 -0.00044 -0.00036 -0.00003 -0.00014 0.00083 0.00072 0.00577 0.00566 0.00550 0.00491 0.00480 0.00464 0.00013 0.00018 0.00019 0.00015 0.00020 0.00020 0.00004 0.00009 0.00009 0.00046 0.00046 0.00047 0.00046 0.00049 0.00048 0.00372 0.00383 0.00385 0.00396 0.00374 0.00385 0.00009 0.00015 0.00002 0.00007 0.00013 0.00000 0.00014 0.00020 0.00007 0.00005 0.00000 0.00000 -0.00003 0.00002 0.00006 0.00001 -0.00004 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 0.00000 0.00001 0.00001 0.00001 -0.00003 0.00000 -0.00005 0.00002 0.00002 -0.00002 0.00002 -0.00001 -0.00002 0.00008 -0.00005 0.00006 -0.00006 0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00002 -0.00002 -0.00005 0.00006 -0.00008 0.00010 0.00004 -0.00001 0.00001 -0.00006 -0.00002 -0.00001 0.00003 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00009 -0.00011 -0.00001 -0.00001 -0.00002 0.00003 0.00003 0.00002 0.00007 -0.00002 -0.00006 0.00004 -0.00005 -0.00009 -0.00007 0.00013 -0.00009 0.00011 0.00119 0.00119 0.00120 0.00121 0.00122 0.00122 -0.00031 -0.00033 -0.00032 -0.00036 -0.00038 -0.00037 -0.00033 -0.00035 -0.00034 -0.00070 -0.00073 -0.00068 -0.00072 -0.00069 -0.00072 -0.00013 -0.00032 -0.00005 -0.00025 0.00001 -0.00018 0.00011 0.00012 0.00011 0.00005 0.00006 0.00005 0.00012 0.00013 0.00012 0.00006 0.00001 0.00001 -0.00002 -0.00005 0.00010 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00005 0.00004 -0.00003 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00008 0.00006 0.00001 0.00001 0.00002 -0.00002 -0.00002 0.00000 0.00005 -0.00005 0.00015 -0.00006 -0.00007 0.00001 -0.00002 0.00006 -0.00003 0.00004 -0.00007 -0.00002 -0.00009 0.00006 -0.00013 0.00013 0.00005 0.00006 0.00001 -0.00006 -0.00002 -0.00004 0.00004 0.00004 -0.00010 0.00006 -0.00017 0.00022 -0.00003 -0.00011 0.00031 -0.00021 -0.00004 0.00000 0.00004 0.00013 0.00000 -0.00004 -0.00001 0.00001 -0.00010 0.00000 -0.00003 -0.00041 -0.00037 -0.00032 -0.00043 -0.00039 -0.00034 -0.00022 -0.00046 -0.00042 -0.00025 -0.00049 -0.00045 -0.00010 -0.00001 0.00074 0.00083 0.00696 0.00685 0.00670 0.00612 0.00602 0.00586 -0.00018 -0.00015 -0.00014 -0.00021 -0.00018 -0.00017 -0.00029 -0.00026 -0.00025 -0.00024 -0.00027 -0.00022 -0.00025 -0.00021 -0.00024 0.00359 0.00350 0.00380 0.00372 0.00375 0.00366 0.00020 0.00027 0.00013 0.00012 0.00019 0.00004 0.00026 0.00033 0.00019 2.66674 1.88269 2.40117 2.35731 2.81491 2.76793 1.94220 2.61291 2.78660 1.93226 2.90237 2.90035 2.10284 2.93934 2.09352 2.08833 2.08645 2.08371 2.08578 2.91496 2.09322 2.08494 2.08606 2.09067 2.08869 1.89868 2.02811 1.92067 1.94311 2.15038 2.06854 2.06409 1.92684 1.86871 1.94459 1.93175 1.90636 1.88511 1.97624 1.89469 1.90481 1.88030 1.93108 1.87349 1.90965 1.93835 1.92722 1.89568 1.91321 1.87920 2.15056 2.12202 2.01031 1.96561 1.90884 1.84931 1.92418 1.93215 1.88054 2.11898 1.93310 2.23092 1.93133 1.94828 1.92232 1.89011 1.88997 1.88002 -0.04125 3.08090 -2.60562 1.57349 -0.48415 -0.37732 -2.48139 1.74415 1.19360 -3.00241 -0.96560 -1.02360 1.06357 3.10039 0.05488 -3.06076 -3.10691 0.06063 2.01414 -2.12317 -0.10059 -1.10730 1.03857 3.06115 1.12598 -3.06468 -0.98128 -3.09130 -0.99877 1.08463 -1.01798 1.07455 -3.12524 -1.29301 1.82758 2.88923 -0.27336 0.80309 -2.35951 0.38898 -2.77810 -1.70642 1.40968 2.53371 -0.63337 -1.04871 1.05771 -3.13787 3.09721 -1.07955 1.00805 1.01806 3.12449 -1.07109 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000006 0.025166 0.005948 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -2.734272e-07 Optimization completed on the basis of negligible forces. -- 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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 11 26 9 11 6 7 16 9 10 22 8 11 13 9 14 15 17 18 19 12 20 21 23 24 25 1.4111 0.9963 1.2706 1.2474 1.4896 1.4647 1.0278 1.3827 1.4746 1.0225 1.5359 1.5348 1.1128 1.5554 1.1079 1.1051 1.1041 1.1027 1.1038 1.5426 1.1077 1.1033 1.1039 1.1063 1.1053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 6 6 7 9 9 10 4 4 4 8 8 11 4 4 4 9 9 14 6 6 6 17 17 18 2 2 5 5 5 5 12 12 20 1 1 3 10 10 10 23 23 24 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 26 7 16 16 10 22 22 8 11 13 11 13 13 9 14 15 14 15 15 17 18 19 18 19 19 5 7 7 12 20 21 20 21 21 3 6 6 23 24 25 24 25 25 108.7875 116.2021 110.0436 111.3346 123.1992 118.5221 118.2681 110.3995 107.0702 111.4132 110.683 109.224 108.0129 113.2317 108.5626 109.1342 107.7409 110.6348 107.3403 109.4111 111.0588 110.4249 108.6155 109.6208 107.6683 123.2157 121.5886 115.1787 112.631 109.3557 105.9595 110.2542 110.6865 107.7591 121.4106 110.7585 127.82 110.6496 111.6279 110.1426 108.2964 108.287 107.723 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 26 7 7 7 16 16 16 6 6 6 16 16 16 10 10 22 22 9 9 9 22 22 22 4 4 4 11 11 11 13 13 13 4 4 8 8 13 13 4 4 14 14 15 15 5 5 5 20 20 20 21 21 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 12 12 12 12 12 12 12 12 3 6 8 11 13 8 11 13 9 14 15 9 14 15 2 7 2 7 12 20 21 12 20 21 17 18 19 17 18 19 17 18 19 1 3 1 3 1 3 2 5 2 5 2 5 23 24 25 23 24 25 23 24 -2.3635 176.5245 -149.2672 90.1759 -27.7214 -21.5939 -142.1507 99.9519 68.4009 -171.9989 -55.3003 -58.6337 60.9665 177.6651 3.15 -175.3682 -178.0553 3.4265 115.0034 -122.0414 -6.1472 -63.7942 59.161 175.0552 64.5243 -175.5844 -56.2154 -177.106 -57.2147 62.1544 -58.3094 61.5819 -179.0491 -74.0706 104.728 165.5532 -15.6482 46.0254 -135.176 22.0813 -159.374 -97.9887 80.556 144.9558 -36.4996 -60.0983 60.5867 -179.794 177.4504 -61.8646 57.7547 58.316 179.001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 160.0865 AuxInfo=1/0/N:12,8,10,7,6,9,11,5,4,2,1,3/CRV:6.3,7.3,10.1,12.1/rA:26OO1O1NNCCCC3CC3CHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s2s5s7;s5;s1s3s6;s10;s6;s7;s7;s4;s8;s8;s8;s10;s10;s5;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.701188 0.000000 2.236629 5.650704 0.000000 2.977587 2.795169 3.269750 0.000000 4.730779 2.284118 6.368254 3.767067 0.000000 2.373239 3.205536 2.501651 1.495696 4.354098 0.000000 3.080950 2.418321 4.211068 1.481614 2.473584 2.478003 0.000000 3.672108 3.874912 2.927707 2.494844 5.537197 1.524839 3.769569 0.000000 4.082702 1.221915 5.356631 2.515212 1.390696 3.159597 1.530463 4.233070 0.000000 6.029098 2.812669 7.660248 5.018712 1.485474 5.481989 3.870002 6.485997 2.504699 0.000000 1.386245 4.557527 1.202865 2.398780 5.199391 1.532260 3.166617 2.498910 4.217356 6.471102 0.000000 7.214346 3.868321 8.806414 5.949786 2.486781 6.672453 4.735574 7.661444 3.526682 1.525935 7.648655 0.000000 2.472634 2.801139 3.263925 2.194595 3.836455 1.125954 2.595634 2.177417 2.805519 4.813730 2.169395 6.145865 0.000000 3.833284 3.100550 4.816632 2.099454 2.827329 3.399038 1.116064 4.579647 2.179510 4.206871 3.922004 4.732671 3.682660 0.000000 2.303693 3.199077 3.911543 2.130019 2.716953 2.644579 1.119245 4.133021 2.197679 4.167802 2.844655 5.129000 2.617931 1.786330 0.000000 3.970354 2.557581 4.009682 1.030739 3.999040 2.085296 2.072540 2.516969 2.647603 5.070052 3.252832 5.896683 2.715639 2.480746 2.987322 0.000000 4.505924 3.423037 4.010664 2.813145 5.406463 2.179195 3.964646 1.098454 4.076047 6.160979 3.468774 7.290223 2.524697 4.753946 4.537405 2.464131 0.000000 3.871108 4.630484 2.987626 3.453562 6.228243 2.181138 4.614883 1.097915 5.010077 7.111048 2.750912 8.391211 2.528264 5.508005 4.796126 3.590802 1.769467 0.000000 4.103029 4.601469 2.823429 2.738376 6.226926 2.187482 4.186684 1.100895 4.884840 7.263258 2.769908 8.328027 3.110962 4.794573 4.599022 2.671434 1.778706 1.763934 0.000000 6.169779 3.580446 7.980716 5.667890 2.118777 5.918552 4.496837 6.979664 3.233905 1.113288 6.779092 2.184238 5.105463 4.943963 4.549790 5.850244 6.725558 7.473332 7.838787 0.000000 6.254383 2.356357 7.671603 4.973704 2.129043 5.318399 4.092575 6.096141 2.572760 1.118907 6.497016 2.184049 4.620100 4.559546 4.557094 4.855662 5.610748 6.691629 6.914911 1.794575 0.000000 4.688893 3.193914 6.478700 4.092835 1.012652 4.762442 2.641837 6.085853 2.108976 2.138004 5.349876 2.765428 4.331682 2.759348 2.602174 4.482178 6.098595 6.776562 6.701996 2.521692 3.023791 0.000000 7.366262 3.722358 8.750652 5.691600 2.765472 6.593748 4.588466 7.484567 3.472367 2.183162 7.641686 1.097988 6.225592 4.420188 5.181397 5.493795 7.057710 8.312803 8.042709 3.106918 2.546092 3.099907 0.000000 7.324952 4.603064 9.048008 6.325806 2.783443 7.105822 4.976090 8.233593 4.004467 2.192226 7.908008 1.095406 6.612987 4.839683 5.205422 6.402053 7.980905 8.968239 8.863014 2.553308 3.113852 2.650857 1.768683 0.000000 8.144613 4.570420 9.738933 6.888789 3.440043 7.524687 5.740257 8.424467 4.429293 2.172224 8.566697 1.097367 6.923082 5.794004 6.139049 6.771709 7.964105 9.107031 9.138947 2.530814 2.515302 3.784263 1.764931 1.766030 0.000000 0.991674 5.673070 2.363125 3.823781 5.531207 3.272560 3.908185 4.447560 4.990477 6.847802 1.991999 7.991046 3.435371 4.515780 3.037131 4.830443 5.364264 4.541776 4.749925 6.924085 7.150725 5.360131 8.170768 8.006062 8.937525 0.000000 2.1269940 0.3824085 0.3497459 -10.02693 -9.99745 -9.94282 -9.93660 -9.92999 -9.89331 -9.88318 -1.03008 -0.97331 -0.94240 -0.84271 -0.83232 -0.70779 -0.68932 -0.62558 -0.61365 -0.56829 -0.53636 -0.52433 -0.46866 -0.45253 -0.44525 -0.41996 -0.41526 -0.40454 -0.40035 -0.38568 -0.37333 -0.36262 -0.35158 -0.34815 -0.33469 -0.32981 -0.32245 -0.31363 -0.31093 -0.30489 -0.27416 -0.23529 -0.21776 -0.21370 -0.18083 -0.03636 -0.01537 0.04258 0.05307 0.07711 0.09617 0.10138 0.10342 0.12252 0.13030 0.13305 0.14476 0.15235 0.15499 0.16422 0.16640 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-0.00150 0.00098 0.00163 -0.02255 0.01241 -0.00864 0.00037 -0.00008 -0.00002 0.00009 -0.00020 -0.00041 -0.00026 0.00172 -0.00001 -0.00010 -0.00001 0.00063 0.01060 0.00094 -0.00201 -0.00137 -0.00871 -0.01587 0.01274 -0.01310 0.06360 -0.01147 -0.02682 0.08391 0.01157 0.03096 -0.00055 -0.01000 0.01420 -0.03476 -0.02105 0.01690 0.00028 -0.00694 -0.03232 0.01898 0.00709 0.02010 -0.07902 0.03750 -0.03686 -0.06980 -0.00196 0.01875 0.01018 -0.00453 -0.04822 0.03337 0.04951 1.35323 0.06582 0.21558 -0.17050 -0.12133 -0.04924 0.30119 0.11528 0.24234 0.29416 -0.49901 0.10947 -0.12301 -0.06967 0.02716 -0.28138 -0.00156 -0.02516 -0.35254 -0.35673 -0.25938 -0.00152 -0.05861 -0.04550 0.21572 -0.25247 -0.25044 0.08879 -0.23520 0.12658 -0.06583 0.14566 0.08662 0.16289 0.15694 0.30955 -0.12595 -0.47585 -0.29750 -0.46119 -0.11477 -0.35162 0.09421 -0.09194 0.06674 0.07963 0.06058 -0.05887 -0.10711 0.06272 -0.10369 0.05119 0.01571 0.32271 -0.00070 -0.01046 0.84872 1.44991 -0.20780 -0.09611 0.67979 0.63502 -0.08906 0.09571 -0.53607 0.50828 0.27107 0.51921 -0.09915 -0.05531 -0.12992 -0.10789 0.05425 0.22935 0.03697 -0.27823 0.09553 0.62411 -0.11408 0.33159 0.12327 0.33228 -0.25826 0.10794 0.24382 -0.24099 0.35863 -0.00269 0.00940 -0.00465 -0.07293 -0.00570 0.01048 -0.05362 -0.00122 0.01300 -0.00231 0.00149 0.00023 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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 1.13231 0.85944 0.94941 0.87651 1.21343 1.01426 1.23867 0.43499 0.22366 0.49887 1.13242 0.85929 0.96801 0.83809 1.26955 1.06578 1.08208 0.44130 0.20934 0.38490 1.13245 0.85922 0.97574 0.82259 1.08182 1.28436 1.04750 0.19979 0.42913 0.35947 1.15942 0.83093 0.83948 0.76616 0.99773 1.01380 1.01240 0.24866 0.20811 0.24652 1.15918 0.83118 0.82395 0.70831 0.98664 0.98093 1.13969 0.15462 0.15976 0.42458 1.17435 0.81408 0.73432 0.57724 0.87557 0.87243 0.85003 0.06762 0.05367 0.08425 1.17428 0.81414 0.72716 0.68615 0.82011 0.89557 0.93947 0.10127 0.16185 0.24293 1.17418 0.81434 0.72322 0.71080 0.91869 0.87763 0.93774 0.19320 0.16244 0.25168 1.17453 0.81415 0.79446 0.21822 0.86820 0.86709 0.76448 0.07832 0.05017 0.13917 1.17432 0.81435 0.73107 0.62276 0.79629 0.93765 0.89369 0.04235 0.20147 0.12359 1.17467 0.81385 0.81617 0.20527 0.86941 0.85469 0.71635 0.08536 0.10266 0.15680 1.17423 0.81437 0.72828 0.66537 0.89244 0.92361 0.90655 0.15610 0.21345 0.19396 0.50593 0.24671 0.50766 0.23986 0.50024 0.22613 0.49903 0.21070 0.51087 0.24951 0.51102 0.25988 0.50790 0.25007 0.51269 0.27186 0.50099 0.24355 0.50137 0.20361 0.51140 0.25284 0.51497 0.27872 0.51195 0.26351 0.47399 0.15632 -3.8778 2.5793 -0.6024 4.6961 -76.2750 -66.9169 -71.8231 -4.9904 -3.4681 -2.2536 -4.6033 4.7547 -0.1514 -4.9904 -3.4681 -2.2536 -133.6425 39.1733 41.2018 12.9014 2.1887 -6.1885 -7.6431 1.3364 10.1706 -7.3340 -3568.2671 -461.0214 -251.0041 -82.8434 32.2902 -9.5089 -11.1826 20.1976 13.1964 -569.6466 -578.8885 -119.9659 -11.4790 -13.1065 -11.9825 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 0 160.0865 AuxInfo=1/0/N:12,8,10,7,6,9,11,5,4,2,1,3/CRV:6.3,7.3,10.1,12.1/rA:26OO1O1NNCCCC3CC3CHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s2s5s7;s5;s1s3s6;s10;s6;s7;s7;s4;s8;s8;s8;s10;s10;s5;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.864418 0.000000 2.319979 5.764349 0.000000 2.974772 2.848907 3.347112 0.000000 4.617915 2.334779 6.330549 3.733090 0.000000 2.425305 3.288720 2.501914 1.489615 4.246197 0.000000 3.150814 2.470726 4.356607 1.464673 2.482189 2.508170 0.000000 3.757766 3.886678 2.895957 2.484497 5.422866 1.535857 3.766873 0.000000 4.114670 1.270637 5.419552 2.522295 1.382693 3.147739 1.555447 4.192043 0.000000 5.909714 2.891901 7.600114 5.017423 1.474607 5.396644 3.885833 6.399669 2.513791 0.000000 1.411147 4.664693 1.247444 2.432425 5.095513 1.534773 3.253185 2.525766 4.233902 6.359933 0.000000 7.095839 3.966595 8.833028 6.032870 2.510891 6.662514 4.774256 7.675921 3.569397 1.542573 7.601721 0.000000 2.565476 2.883091 3.249563 2.160440 3.666219 1.112754 2.618138 2.173136 2.755350 4.660548 2.156380 6.047822 0.000000 3.967173 3.024700 5.057831 2.098980 2.898730 3.434427 1.107854 4.552066 2.167239 4.247963 4.079027 4.801997 3.694111 0.000000 2.428616 3.299784 4.117268 2.104188 2.640387 2.731483 1.105097 4.204324 2.202767 4.101488 2.983875 5.023043 2.733361 1.782798 0.000000 3.970341 2.672142 4.007983 1.027765 4.091765 2.079589 2.072895 2.463925 2.747356 5.224134 3.252221 6.157316 2.721244 2.417682 2.974468 0.000000 4.567086 3.346466 3.984657 2.765720 5.246772 2.169107 3.892978 1.104097 3.968682 6.044021 3.479956 7.281651 2.487569 4.623521 4.541665 2.403293 0.000000 3.985269 4.649984 2.906621 3.447021 6.083996 2.189010 4.632326 1.102657 4.964279 6.978032 2.764387 8.351544 2.533117 5.509309 4.907233 3.547749 1.792243 0.000000 4.146758 4.596149 2.800165 2.714418 6.132079 2.181816 4.157443 1.103755 4.845205 7.204420 2.794838 8.382774 3.095086 4.747554 4.623948 2.565892 1.804366 1.781263 0.000000 5.987438 3.650484 7.812567 5.605221 2.117560 5.747658 4.509956 6.794339 3.235363 1.107656 6.572171 2.188480 4.872711 5.016202 4.505790 5.936042 6.515877 7.227671 7.682128 0.000000 6.198072 2.391336 7.626705 4.966351 2.070366 5.261563 4.079330 6.031269 2.539670 1.103299 6.420594 2.190712 4.511678 4.509592 4.508940 4.995864 5.512038 6.592837 6.869628 1.785966 0.000000 4.365347 3.230413 6.305328 3.972249 1.022509 4.523305 2.584258 5.865648 2.075465 2.155962 5.087747 2.867179 4.020943 2.887684 2.362898 4.508730 5.858422 6.509805 6.508719 2.519607 2.992894 0.000000 7.314293 3.802758 8.880090 5.838256 2.786427 6.662510 4.633957 7.587574 3.517763 2.190689 7.686355 1.103889 6.196721 4.460266 5.072794 5.817845 7.131725 8.369653 8.190334 3.106816 2.530266 3.220053 0.000000 7.114786 4.696074 9.020835 6.368864 2.806141 7.039798 4.989828 8.199785 4.034738 2.204882 7.794980 1.106324 6.458039 4.935422 5.039407 6.623933 7.930607 8.875013 8.870469 2.564414 3.117972 2.754881 1.791455 0.000000 8.021228 4.671616 9.744381 6.979023 3.457918 7.513740 5.785865 8.439986 4.473312 2.185288 8.507417 1.105300 6.820229 5.862323 6.049203 7.050593 7.964861 9.058620 9.201404 2.515276 2.542786 3.871307 1.790518 1.786094 0.000000 0.996271 5.851386 2.385585 3.812840 5.483480 3.291129 4.008869 4.482863 5.061125 6.781309 1.972169 7.918849 3.514504 4.703809 3.203460 4.799933 5.388244 4.603150 4.733561 6.803891 7.134552 5.115865 8.158362 7.846256 8.855812 0.000000 1.9749116 0.3859887 0.3505932 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= 146 146 146 146 146 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5050 NPrTT= 25494 LenC2= 4637 LenP2D= 15650. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 3.89D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 145 145 146 146 146 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -609.230869156269 -609.333430721592 -0.102561565323 -609.417932001926 -0.084501280335 -608.878638701483 0.539293300444 -609.519942398421 -0.641303696938 -609.555377760331 -0.035435361910 -609.566070559320 -0.010692798988 -609.566341378244 -0.000270818924 -609.566346569452 -0.000005191207 -609.566348735546 -0.000002166095 -609.566377153706 -0.000028418159 -609.566377251161 -0.000000097456 -609.566377259153 -0.000000007992 -609.566377324543 -0.000000065390 -609.566377331634 -0.000000007091 -609.566377331738 -0.000000000104 -609.566377331744 -0.000000000006 -609.566377331744 0.000000000000 -609.566377332 18 6.071537659137e+02 -2.885818702102e+03 9.393552351275e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 402653184 MDV= 341775244 LenX= 341775244 LenY= 341752899 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.52564601e+00 1.01478582e+00 -2.36986996e-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 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.024000548 0.016747808 -0.010844766 0.006996977 -0.067740340 -0.009751493 0.068911365 -0.006007245 0.021674796 -0.007964418 0.002409684 -0.008808195 -0.005536201 -0.014701136 -0.003766549 0.003375427 -0.001863406 0.000094055 0.010080177 0.013354490 0.014232991 0.003259908 -0.006552754 0.002081036 -0.011309026 0.060511732 0.003265999 0.005969931 -0.001191035 -0.007294481 -0.050861063 -0.003529151 -0.020511961 -0.005505608 -0.003290779 0.003076839 0.004387319 0.000476556 0.008185031 -0.002035690 -0.001315111 -0.004484122 -0.001506865 -0.008543152 0.003805010 0.000972480 -0.000332798 -0.000260342 -0.004813145 -0.001583680 -0.000139396 0.001551750 0.000968325 -0.003856607 0.000724605 0.002691088 0.002508561 -0.000512104 -0.001701655 0.002671578 0.002524573 0.011003998 0.003539757 0.003510382 0.007947617 0.002175266 0.002807093 -0.002223761 0.003225093 -0.001117066 0.007342136 0.000316794 -0.004366131 -0.002042179 -0.003201533 0.004455878 -0.000835250 0.002066639 0.068911365 0.015817224 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -609.577843081885 -609.577877236847 -0.000034154963 -609.577893074096 -0.000015837248 -609.577892034350 0.000001039745 -609.577893425666 -0.000001391316 -609.577893436834 -0.000000011168 -609.577893464202 -0.000000027368 -609.577893465281 -0.000000001078 -609.577893465303 -0.000000000022 -609.577893465306 -0.000000000003 -609.577893465 10 6.067352905582e+02 -2.875001727488e+03 9.341872189961e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 402653184 MDV= 341775244 LenX= 341775244 LenY= 341752899 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.810375 -18.765887 -18.734320 -14.031073 -13.990662 -10.032138 -9.998239 -9.946075 -9.938347 -9.933404 -9.897679 -9.886261 -1.013990 -0.945818 -0.934607 -0.846390 -0.834166 -0.708852 -0.690132 -0.624698 -0.611719 -0.572734 -0.537117 -0.522480 -0.466574 -0.455167 -0.446794 -0.421750 -0.417969 -0.408573 -0.400080 -0.379972 -0.370434 -0.361244 -0.349065 -0.344659 -0.335949 -0.331516 -0.324264 -0.314916 -0.314043 -0.305796 -0.275098 -0.236706 -0.219700 -0.208696 -0.179029 -0.051250 -0.023059 0.036877 0.048733 0.077356 0.094167 0.097871 0.102076 0.121594 0.126530 0.129773 0.138123 0.143410 0.154425 0.162684 0.165080 0.180359 0.184125 0.184892 0.191028 0.194125 0.197541 0.201250 0.229018 0.235858 0.244549 0.254226 0.263932 0.268043 0.280097 0.284856 0.310292 0.314418 0.327190 0.336853 0.360112 0.376796 0.385499 0.390443 0.405456 0.417661 0.429892 0.454319 0.465834 0.494457 0.506783 0.515617 0.524581 0.560729 0.578776 0.601081 0.614429 0.645343 0.657485 0.665480 0.725003 0.735217 0.774722 0.800959 0.809740 0.817230 0.839162 0.845504 0.850716 0.868210 0.898682 0.928886 0.933973 0.949166 0.964567 1.019177 1.029652 1.061830 1.073696 1.086610 1.099371 1.112242 1.114655 1.130941 1.149815 1.210550 1.237343 1.307824 1.365395 1.393055 1.465586 1.586746 1.676933 1.722043 22.381356 22.419588 22.512122 22.568691 22.613413 22.621414 22.652363 31.468480 31.503302 41.451149 41.528653 41.560741 29.116324 29.117030 29.117949 22.046039 22.049107 15.957446 15.958294 15.958456 15.959460 15.956627 15.957404 15.956212 2.510729 2.440936 2.861446 2.096042 1.799287 1.511380 1.519615 1.589599 1.585468 1.501596 1.599713 1.751537 1.337924 1.391504 1.175281 1.366734 1.520095 2.260399 1.090667 1.416724 1.486014 1.571748 1.751245 1.795327 1.295760 1.341403 1.616027 1.252668 1.291914 1.545875 2.396242 2.381780 1.989446 2.323486 1.851687 2.340127 2.115402 1.546753 1.312955 1.267703 1.121000 1.257434 1.199460 1.558196 1.459732 1.581466 1.962712 1.442242 0.912826 1.008237 1.398035 1.319025 1.355692 1.070992 1.394528 1.365647 1.383378 1.245842 1.855560 1.565106 1.418987 1.329412 1.451643 1.682181 1.547175 1.459258 1.433710 1.880911 1.598387 1.831809 1.920399 2.452549 2.441099 2.168227 2.088838 2.251986 2.170092 2.310935 2.274714 2.482964 2.559250 2.101973 3.068202 2.132059 2.417748 2.540739 2.389998 2.452162 2.351566 2.161316 2.283370 2.460925 2.621268 2.921245 2.741844 2.651936 2.791319 2.632686 2.874460 2.932236 2.907729 2.817406 2.919463 3.041127 3.022275 2.715285 2.613774 2.553716 2.602941 2.723070 2.685810 2.672219 2.750384 2.803672 2.851997 2.714322 2.957049 2.738254 2.859348 3.513196 3.708673 4.824697 5.121560 5.175755 57.408894 57.404542 57.407724 57.395994 57.383903 57.388765 57.383650 80.072980 80.073098 105.854520 105.843290 105.844243 6.067352905582D+02 PT1947.700S 2017-10-19T11:06:37.000+02:00 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 O O O N N C C C C C C C H H H H H H H H H H H H H H -0.441548 -0.250763 -0.192060 -0.323214 -0.368825 -0.103563 -0.562931 -0.763920 0.231221 -0.337523 0.204776 -0.668351 0.247361 0.252483 0.273626 0.290268 0.239616 0.229099 0.242031 0.215447 0.255459 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1.01918 1.02965 1.06183 1.07370 1.08661 1.09937 1.11224 1.11465 1.13094 1.14982 1.21055 1.23734 1.30782 1.36540 1.39306 1.46559 1.58675 1.67693 1.72204 22.38136 22.41959 22.51212 22.56869 22.61341 22.62141 22.65236 31.46848 31.50330 41.45115 41.52865 41.56074 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 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 -18.81037 -18.76589 -18.73432 -14.03107 -13.99066 -10.03214 -9.99824 -9.94608 -9.93835 -9.93340 -9.89768 -9.88626 -1.01399 -0.94582 -0.93461 -0.84639 -0.83417 -0.70885 -0.69013 -0.62470 -0.61172 -0.57273 -0.53712 -0.52248 -0.46657 -0.45517 -0.44679 -0.42175 -0.41797 -0.40857 -0.40008 -0.37997 -0.37043 -0.36124 -0.34907 -0.34466 -0.33595 -0.33152 -0.32426 -0.31492 -0.31404 -0.30580 -0.27510 -0.23671 -0.21970 -0.20870 -0.17903 -0.05125 -0.02306 0.03688 0.04873 0.07736 0.09417 0.09787 0.10208 0.12159 0.12653 0.12977 0.13812 0.14341 0.15442 0.16268 0.16508 0.18036 0.18412 0.18489 0.19103 0.19413 0.19754 0.20125 0.22902 0.23586 0.24455 0.25423 0.26393 0.26804 0.28010 0.28486 0.31029 0.31442 0.32719 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5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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 1.13238 0.85937 0.95391 0.89101 1.18672 1.00141 1.25311 0.42140 0.22472 0.51186 1.13252 0.85921 0.97107 0.86055 1.25095 1.03154 1.09581 0.45256 0.22365 0.41024 1.13254 0.85915 0.97888 0.84770 1.05545 1.29292 1.02628 0.20936 0.44565 0.37726 1.15933 0.83105 0.83249 0.74321 1.01015 1.04448 0.99439 0.25162 0.24372 0.20971 1.15918 0.83117 0.82550 0.70156 0.99958 0.97426 1.13225 0.16828 0.15507 0.40977 1.17434 0.81409 0.73501 0.57345 0.89079 0.86817 0.84174 0.07872 0.05422 0.07375 1.17428 0.81416 0.72954 0.67262 0.81014 0.90371 0.94185 0.09549 0.16405 0.24131 1.17421 0.81434 0.72350 0.71366 0.91666 0.86897 0.93607 0.18324 0.15821 0.25463 1.17461 0.81416 0.79334 0.24892 0.85066 0.85880 0.75341 0.09427 0.03863 0.14407 1.17431 0.81434 0.73250 0.61864 0.79372 0.94695 0.89481 0.03553 0.19450 0.13166 1.17476 0.81387 0.81768 0.22973 0.86074 0.84170 0.69487 0.07215 0.10158 0.17498 1.17426 0.81439 0.72723 0.67478 0.87999 0.91706 0.90789 0.14684 0.20833 0.20238 0.51162 0.24476 0.51029 0.23417 0.50931 0.23583 0.49899 0.20251 0.50834 0.25330 0.50892 0.26112 0.50682 0.25570 0.51442 0.26884 0.50710 0.23415 0.49695 0.20425 0.50904 0.25771 0.51055 0.28621 0.50875 0.26982 0.47318 0.15344 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 O O O N N C C C C C C C H H H H H H H H H H H H H H -0.435887 -0.288090 -0.225191 -0.320157 -0.356628 -0.104291 -0.547139 -0.743499 0.229133 -0.336957 0.217931 -0.653135 0.243614 0.255544 0.254862 0.298503 0.238356 0.229960 0.237484 0.216740 0.258751 0.298800 0.233248 0.203231 0.221430 0.373387 0.00000 -1.49314927e+00 1.14015893e+00 -2.53990802e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7952 2.8980 -0.6456 4.8186 -77.6373 -68.5912 -70.8574 -5.3708 -0.2180 -1.7384 -5.2753 3.7707 1.5046 -5.3708 -0.2180 -1.7384 -135.6944 45.4744 42.4189 15.7658 2.8619 1.7480 -8.0260 1.6431 8.2151 -6.4142 -3554.6231 -487.7663 -268.2603 -83.9508 107.6524 -14.1618 0.9197 41.7325 22.7098 -571.4307 -578.3757 -128.5593 -3.2763 -1.8288 -16.5320 0 -609.5778935 6.727E-9 8.222E-6 -3.922092,2.8034578,1.1186343,-3.9930464,-0.1620577,-1.2924273 C01 [X(C7H14N2O3)] -1.4931493 1.1401589 -0.2539908 @ -0.000011479 0.000013122 -0.000007987 0.000001178 -0.000003961 0.000006549 -0.000017289 0.000008569 -0.000002635 0.000003283 -0.000000892 -0.000008869 0.000005459 -0.000006146 -0.000010162 -0.000014158 -0.000013447 0.000001100 0.000016965 -0.000008468 0.000002067 0.000002627 -0.000000216 -0.000001649 -0.000012128 0.000011238 -0.000003685 -0.000003472 -0.000002949 0.000011507 0.000038073 -0.000025936 0.000017107 0.000000817 0.000012719 -0.000008886 0.000001173 -0.000000282 0.000001247 -0.000002722 0.000004225 0.000000160 -0.000002783 0.000003828 -0.000001577 0.000003291 0.000010486 0.000000009 -0.000000128 -0.000000323 0.000002432 -0.000004690 -0.000003459 -0.000000524 -0.000000418 0.000002032 -0.000001860 0.000000689 -0.000001479 -0.000003293 0.000001790 0.000000506 0.000001180 -0.000001350 -0.000001702 0.000003144 -0.000004386 0.000003448 0.000004942 -0.000002968 -0.000003543 -0.000000035 0.000000803 0.000001483 0.000002433 0.000001822 0.000001151 -0.000002715 160.0865 AuxInfo=1/0/N:12,8,10,7,6,9,11,5,4,2,1,3/CRV:6.3,7.3,10.1,12.1/rA:26OO1O1NNCCCC3CC3CHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s2s5s7;s5;s1s3s6;s10;s6;s7;s7;s4;s8;s8;s8;s10;s10;s5;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000192061 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C7H14N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 160.0865 0 1 AuxInfo=1/0/N:12,8,10,7,6,9,11,5,4,2,1,3/CRV:6.3,7.3,10.1,12.1/rA:26OO1O1NNCCCC3CC3CHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s2s5s7;s5;s1s3s6;s10;s6;s7;s7;s4;s8;s8;s8;s10;s10;s5;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30054.inp" -scrdir="/scratch/" chk=000192061-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 000192061 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 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000136 0.000034 0.071704 0.022910 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.674787e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 724.5013327401 148 344 148 47 47 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 26 26 26 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 0 160.0865 AuxInfo=1/0/N:12,8,10,7,6,9,11,5,4,2,1,3/CRV:6.3,7.3,10.1,12.1/rA:26OO1O1NNCCCC3CC3CHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s2s5s7;s5;s1s3s6;s10;s6;s7;s7;s4;s8;s8;s8;s10;s10;s5;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.864417 0.000000 2.319979 5.764348 0.000000 2.974772 2.848906 3.347112 0.000000 4.617915 2.334779 6.330550 3.733090 0.000000 2.425305 3.288720 2.501914 1.489615 4.246198 0.000000 3.150813 2.470726 4.356607 1.464673 2.482189 2.508170 0.000000 3.757765 3.886678 2.895957 2.484497 5.422867 1.535857 3.766873 0.000000 4.114669 1.270637 5.419553 2.522296 1.382693 3.147740 1.555448 4.192044 0.000000 5.909714 2.891901 7.600114 5.017423 1.474607 5.396645 3.885833 6.399668 2.513791 0.000000 1.411147 4.664693 1.247444 2.432425 5.095513 1.534772 3.253184 2.525766 4.233901 6.359933 0.000000 7.095839 3.966595 8.833028 6.032870 2.510890 6.662514 4.774256 7.675921 3.569397 1.542573 7.601721 0.000000 2.565476 2.883090 3.249563 2.160440 3.666219 1.112754 2.618138 2.173136 2.755350 4.660548 2.156380 6.047821 0.000000 3.967173 3.024701 5.057831 2.098980 2.898731 3.434428 1.107855 4.552066 2.167240 4.247964 4.079026 4.801997 3.694111 0.000000 2.428616 3.299784 4.117269 2.104188 2.640387 2.731483 1.105097 4.204325 2.202768 4.101488 2.983875 5.023043 2.733361 1.782799 0.000000 3.970340 2.672141 4.007983 1.027764 4.091765 2.079589 2.072895 2.463926 2.747356 5.224134 3.252221 6.157315 2.721244 2.417682 2.974468 0.000000 4.567085 3.346466 3.984656 2.765720 5.246772 2.169107 3.892978 1.104097 3.968682 6.044021 3.479955 7.281651 2.487569 4.623521 4.541665 2.403293 0.000000 3.985268 4.649984 2.906620 3.447021 6.083997 2.189010 4.632326 1.102657 4.964279 6.978032 2.764387 8.351544 2.533117 5.509309 4.907233 3.547749 1.792243 0.000000 4.146757 4.596148 2.800164 2.714417 6.132079 2.181815 4.157443 1.103755 4.845205 7.204420 2.794837 8.382774 3.095086 4.747555 4.623948 2.565892 1.804366 1.781263 0.000000 5.987439 3.650484 7.812567 5.605222 2.117561 5.747659 4.509957 6.794339 3.235363 1.107656 6.572171 2.188480 4.872710 5.016203 4.505790 5.936042 6.515877 7.227671 7.682128 0.000000 6.198072 2.391336 7.626705 4.966352 2.070366 5.261564 4.079331 6.031270 2.539670 1.103299 6.420594 2.190712 4.511678 4.509593 4.508941 4.995864 5.512038 6.592837 6.869629 1.785966 0.000000 4.365347 3.230413 6.305328 3.972249 1.022508 4.523305 2.584258 5.865648 2.075464 2.155962 5.087747 2.867178 4.020942 2.887684 2.362898 4.508730 5.858421 6.509805 6.508719 2.519607 2.992894 0.000000 7.314293 3.802758 8.880090 5.838256 2.786427 6.662511 4.633958 7.587574 3.517762 2.190688 7.686354 1.103889 6.196721 4.460266 5.072795 5.817845 7.131725 8.369653 8.190334 3.106816 2.530266 3.220052 0.000000 7.114786 4.696074 9.020836 6.368865 2.806141 7.039799 4.989828 8.199785 4.034738 2.204882 7.794980 1.106324 6.458039 4.935422 5.039408 6.623933 7.930608 8.875014 8.870469 2.564414 3.117973 2.754881 1.791455 0.000000 8.021228 4.671617 9.744381 6.979023 3.457918 7.513740 5.785865 8.439986 4.473311 2.185288 8.507416 1.105300 6.820229 5.862323 6.049203 7.050593 7.964861 9.058620 9.201403 2.515275 2.542786 3.871307 1.790518 1.786094 0.000000 0.996272 5.851386 2.385585 3.812840 5.483480 3.291129 4.008869 4.482863 5.061126 6.781309 1.972169 7.918848 3.514504 4.703809 3.203460 4.799933 5.388245 4.603150 4.733561 6.803891 7.134552 5.115865 8.158362 7.846256 8.855812 0.000000 C7H14N2O3 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 0 160.0865 AuxInfo=1/0/N:12,8,10,7,6,9,11,5,4,2,1,3/CRV:6.3,7.3,10.1,12.1/rA:26OO1O1NNCCCC3CC3CHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s2s5s7;s5;s1s3s6;s10;s6;s7;s7;s4;s8;s8;s8;s10;s10;s5;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9749120 0.3859887 0.3505933 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= 5050 NPrTT= 25494 LenC2= 4637 LenP2D= 15650. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 3.89D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 145 145 145 146 146 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -609.235756943321 -609.327638013236 -0.091881069915 -609.387174054622 -0.059536041386 -608.899965504675 0.487208549947 -609.546211819936 -0.646246315260 -609.574984494180 -0.028772674245 -609.577632911339 -0.002648417158 -609.577873419828 -0.000240508490 -609.577900903789 -0.000027483961 -609.577904845011 -0.000003941222 -609.577875837267 0.000029007744 -609.577875934866 -0.000000097599 -609.577875933079 0.000000001787 -609.577875969941 -0.000000036862 -609.577875981393 -0.000000011453 -609.577875981530 -0.000000000137 -609.577875981520 0.000000000010 -609.577875981529 -0.000000000010 -609.577875982 18 6.067353349737e+02 -2.875001837980e+03 9.341872942846e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532089. IVT= 86338 IEndB= 86338 NGot= 402653184 MDV= 341774996 LenX= 341774996 LenY= 341752651 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= 11026 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62453440. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.86D-15 1.23D-09 XBig12= 1.27D+02 5.14D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.86D-15 1.23D-09 XBig12= 8.58D+01 3.79D+00. 78 vectors produced by pass 2 Test12= 5.86D-15 1.23D-09 XBig12= 1.71D-01 5.70D-02. 78 vectors produced by pass 3 Test12= 5.86D-15 1.23D-09 XBig12= 7.84D-05 1.13D-03. 42 vectors produced by pass 4 Test12= 5.86D-15 1.23D-09 XBig12= 5.65D-09 8.56D-06. 5 vectors produced by pass 5 Test12= 5.86D-15 1.23D-09 XBig12= 3.67D-13 6.68D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 359 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 125.773 -8.116 98.640 -2.106 -1.014 76.065 182.876 -23.630 182.343 -7.468 -1.115 122.385 (Enter /mnt/data/applications/G09/g09/l716.exe) PT832.400S 2017-10-19T11:10:10.000+02:00 -18.81038 -18.76589 -18.73432 -14.03106 -13.99066 -10.03214 -9.99823 -9.94608 -9.93834 -9.93340 -9.89768 -9.88626 -1.01399 -0.94581 -0.93461 -0.84638 -0.83417 -0.70885 -0.69013 -0.62470 -0.61172 -0.57273 -0.53711 -0.52248 -0.46657 -0.45517 -0.44679 -0.42175 -0.41797 -0.40858 -0.40008 -0.37997 -0.37043 -0.36124 -0.34907 -0.34466 -0.33595 -0.33152 -0.32427 -0.31492 -0.31404 -0.30579 -0.27510 -0.23671 -0.21970 -0.20869 -0.17902 -0.05125 -0.02305 0.03687 0.04874 0.07736 0.09417 0.09787 0.10209 0.12159 0.12653 0.12977 0.13812 0.14341 0.15443 0.16269 0.16508 0.18037 0.18413 0.18489 0.19103 0.19413 0.19755 0.20125 0.22902 0.23587 0.24458 0.25424 0.26394 0.26805 0.28011 0.28486 0.31029 0.31441 0.32719 0.33686 0.36010 0.37681 0.38550 0.39047 0.40548 0.41770 0.42992 0.45432 0.46586 0.49446 0.50678 0.51563 0.52457 0.56074 0.57877 0.60108 0.61444 0.64534 0.65749 0.66549 0.72501 0.73522 0.77475 0.80097 0.80974 0.81724 0.83917 0.84553 0.85072 0.86822 0.89869 0.92889 0.93398 0.94917 0.96457 1.01917 1.02965 1.06183 1.07369 1.08661 1.09937 1.11224 1.11466 1.13094 1.14981 1.21056 1.23734 1.30782 1.36538 1.39304 1.46560 1.58674 1.67692 1.72204 22.38135 22.41959 22.51213 22.56869 22.61341 22.62141 22.65236 31.46849 31.50330 41.45115 41.52865 41.56075 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 O O O N N C C C C C C C H H H H H H H H H H H H H H -0.435869 -0.288136 -0.225204 -0.320181 -0.356688 -0.104167 -0.547222 -0.743580 0.229318 -0.336944 0.217931 -0.653136 0.243614 0.255537 0.254867 0.298494 0.238368 0.229957 0.237499 0.216733 0.258734 0.298780 0.233245 0.203232 0.221433 0.373384 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O N N C C C C C C C -0.062485 -0.288136 -0.225204 -0.021687 -0.057908 0.139447 -0.036817 -0.037757 0.229318 0.138524 0.217931 0.004774 0.00000 1.41520530e+00 -1.25993186e+00 -5.57254420e-02 1.25773239e+02 -8.11617719e+00 9.86398560e+01 -2.10568426e+00 -1.01440364e+00 7.60648948e+01 -17.0850 -5.1868 -0.0005 0.0002 0.0005 4.5963 11.8614 34.8854 40.3210 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -10.3065 34.8058 40.2303 48.4108 66.2671 111.0708 150.7196 199.5206 221.7246 236.9717 263.4822 282.9194 315.0250 336.1736 376.9655 441.9391 499.8830 539.2960 567.3731 587.8061 597.0543 615.6572 686.6288 714.8901 780.3343 787.1255 878.4348 890.5544 897.5087 988.2880 1020.7202 1038.0182 1063.6737 1096.0835 1114.8853 1135.6702 1142.6806 1170.2481 1217.6812 1243.1423 1255.6710 1278.0205 1312.3325 1322.2666 1343.3969 1352.9597 1388.1105 1392.1904 1442.5091 1467.8874 1468.2511 1473.0100 1473.7744 1481.0954 1483.0639 1496.4068 1618.7820 1676.1573 2936.5193 2981.3967 2987.7139 2990.7791 2999.4006 3054.1340 3064.4679 3084.1787 3096.1522 3101.5080 3106.1132 3469.6021 3501.7432 3534.9179 2.9659 3.9212 5.1702 6.8479 4.2489 3.7759 3.1905 1.6191 1.0751 2.1179 3.5472 1.9352 2.4001 3.4830 3.2365 3.3020 3.4320 2.7516 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