Gaussian 09 GINC-KIMIK2097 CBGUSER 000124929 EM64L-G09RevD.01 26-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 228.1140999999999 0 1 AuxInfo=1/0/N:17,16,15,12,13,10,9,14,11,7,8,3,6,4,1,2,5/CRV:2.3,3.3,4.3,6.3,8.3,9.3,13.1,14.1/rA:31OOOO1OO1CCCC3C3C3CC3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;;s4s8s10;s9s10;s5s10;s5s6;s14;s15;s16;s7;s8;s9;s12;s13;s13;s1;s2;s3;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19201.inp" -scrdir="/scratch/" chk=000124929.chk nprocshared=8 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 000124929 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R31 1 1 2 2 3 3 4 5 5 6 7 7 7 8 8 9 9 10 10 10 12 13 13 14 15 15 16 16 17 17 17 7 24 8 25 9 26 11 13 14 14 8 9 18 11 19 12 20 11 12 13 21 22 23 15 16 27 17 28 29 30 31 1.4313 0.971 1.4159 0.9726 1.4244 0.9724 1.2301 1.4168 1.3668 1.2208 1.524 1.5301 1.0953 1.5224 1.0964 1.5024 1.0966 1.4982 1.3433 1.4957 1.0879 1.097 1.0971 1.4788 1.3394 1.0847 1.4936 1.0867 1.0943 1.0946 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 7 8 9 13 1 1 1 8 8 9 2 2 2 7 7 11 3 3 3 7 7 12 11 11 12 4 4 8 9 9 10 5 5 5 10 10 22 5 5 6 14 14 16 15 15 17 16 16 16 29 29 30 1 2 3 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 24 25 26 14 8 9 18 9 18 18 7 11 19 11 19 19 7 12 20 12 20 20 12 13 13 8 10 10 10 21 21 10 22 23 22 23 23 6 15 15 16 27 27 17 28 28 29 30 31 30 31 31 109.2744 107.571 107.4874 116.0011 109.6634 109.5101 105.8347 109.975 110.9464 110.8232 110.6075 109.0837 108.0119 110.7569 110.2771 108.0201 109.9384 109.1453 107.3677 112.4859 109.9909 107.7583 118.8933 117.6625 123.4413 121.8773 120.3633 117.726 124.7974 116.3246 118.8773 109.8914 109.1596 109.6821 110.7965 109.2697 108.0117 126.4179 108.1555 125.4265 119.9501 118.5559 121.494 123.3601 120.6077 116.0322 109.8923 112.305 109.8966 108.16 108.3229 108.1588 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 24 25 25 25 26 26 26 14 14 14 13 13 1 1 1 9 9 9 18 18 18 1 1 1 8 8 8 18 18 18 2 2 7 7 19 19 3 3 7 7 20 20 12 12 13 13 11 11 13 13 11 11 11 12 12 12 5 5 6 6 14 14 27 27 15 15 15 28 28 28 1 1 1 2 2 2 3 3 3 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 16 16 7 7 7 8 8 8 9 9 9 13 13 13 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 8 9 18 7 11 19 7 12 20 10 22 23 6 15 2 11 19 2 11 19 2 11 19 3 12 20 3 12 20 3 12 20 4 10 4 10 4 10 10 21 10 21 10 21 4 8 4 8 9 21 9 21 5 22 23 5 22 23 16 27 16 27 17 28 17 28 29 30 31 29 30 31 -64.348 56.4138 175.9193 -173.5184 64.4261 -52.7482 56.8741 -179.3051 -62.7625 -179.9939 -58.2965 59.8635 -0.0068 -179.9644 -57.7226 63.3457 -177.1357 -178.2025 -57.1342 62.3844 58.8317 179.9 -60.5814 49.3153 -72.5373 167.3406 169.8877 48.0351 -72.0871 -67.0741 171.0733 50.9512 -22.4905 159.6037 -144.4557 37.6385 94.6786 -83.2272 -141.228 39.0482 -18.9263 161.3499 102.4783 -77.2456 174.3993 -7.6617 -6.1991 171.7399 -2.1006 177.6167 178.5345 -1.7482 -59.0477 -179.7627 61.3448 120.3245 -0.3905 -119.2831 179.9597 -0.0211 0.0016 -179.9792 -179.9827 0.0083 -0.0025 179.9885 120.4414 -0.0024 -120.4476 -59.55 -179.9938 59.5609 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 186 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 31 31 31 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= 8515 NPrTT= 43764 LenC2= 7324 LenP2D= 23850. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.13D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00350 0.00431 0.00513 0.00832 0.00851 0.01039 0.01046 0.01110 0.01445 0.01520 0.01573 0.01672 0.01773 0.02022 0.02145 0.02884 0.03092 0.03718 0.04070 0.04840 0.05679 0.05751 0.06366 0.06560 0.06906 0.07030 0.07063 0.07377 0.07420 0.08165 0.08645 0.11291 0.11841 0.13713 0.13935 0.15357 0.15922 0.15998 0.16005 0.16029 0.16054 0.16629 0.16806 0.18223 0.18626 0.20003 0.20181 0.21371 0.22023 0.22148 0.22903 0.23945 0.24741 0.24997 0.25493 0.25581 0.28639 0.29541 0.30112 0.31822 0.32513 0.32935 0.33312 0.33528 0.33956 0.34028 0.34109 0.34183 0.34297 0.34328 0.34388 0.35069 0.35126 0.35240 0.35546 0.38116 0.41495 0.42459 0.43329 0.49253 0.51614 0.51962 0.54527 0.55360 0.58010 0.88304 0.89566 RFO step: Lambda=-1.82335967D-06. 1 2 3 0.00215241 0.00000289 0.00000000 0.00000445 0.00000375 0.00000375 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 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 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 2.77547 1.87594 2.75571 1.89166 2.77226 1.88424 2.39632 2.82554 2.66826 2.37288 2.90588 2.91928 2.09309 2.91044 2.10260 2.86821 2.09227 2.79814 2.58739 2.84440 2.07563 2.08626 2.08666 2.79420 2.57508 2.06891 2.84191 2.07985 2.09310 2.08435 2.09320 1.86813 1.85521 1.84864 2.01171 1.90916 1.84451 1.91812 1.95325 1.91349 1.92417 1.88153 1.91723 1.93040 1.94720 1.91047 1.87750 1.91669 1.92028 1.83397 1.97999 1.90526 1.90183 2.07902 2.05596 2.14635 2.07119 2.16077 2.05121 2.18689 1.99634 2.09971 1.86388 1.89298 1.88881 1.95263 1.95528 1.90777 2.14117 1.91626 2.22572 2.11072 2.03905 2.13342 2.18606 2.04743 2.04969 1.92996 1.95881 1.93041 1.89294 1.85467 1.89351 0.84838 2.95404 -1.25323 2.48502 0.35989 -1.71001 -0.70556 1.48576 -2.75262 2.76196 -1.41401 0.65387 0.02927 -3.12064 -0.98931 1.11714 -3.09005 -3.02734 -0.92090 1.15510 1.11513 -3.06161 -0.98561 0.76805 -1.38872 2.77007 2.84471 0.68795 -1.43645 -1.30385 2.82257 0.69817 -0.32914 2.80645 -2.41458 0.72101 1.77309 -1.37451 -2.39804 0.71952 -0.24324 2.87432 1.88307 -1.28255 2.86812 -0.26714 -0.21004 2.93789 0.02153 -3.09471 3.09623 -0.02002 -1.29989 2.91459 0.76523 1.90776 -0.16094 -2.31030 -3.13028 0.01224 0.00249 -3.13817 -3.13962 0.00050 0.00100 3.14112 2.11621 -0.00004 -2.11733 -1.02391 -3.14016 1.02574 -0.00030 0.00034 -0.00068 0.00000 -0.00015 0.00001 0.00007 -0.00031 -0.00028 -0.00015 0.00008 0.00012 0.00007 -0.00006 0.00010 0.00003 0.00000 -0.00014 -0.00004 0.00001 0.00001 0.00001 0.00001 -0.00004 -0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00015 -0.00006 0.00000 0.00003 -0.00003 0.00006 0.00000 -0.00004 -0.00001 0.00002 -0.00005 0.00002 0.00004 0.00001 -0.00001 -0.00002 -0.00002 0.00006 -0.00003 -0.00007 0.00007 -0.00001 0.00002 -0.00001 -0.00002 -0.00006 0.00004 0.00002 0.00004 -0.00003 -0.00002 -0.00005 0.00004 0.00004 0.00000 0.00001 -0.00004 0.00005 0.00001 -0.00006 -0.00003 0.00002 0.00001 -0.00004 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00002 -0.00004 -0.00003 -0.00005 0.00002 -0.00003 -0.00004 0.00003 0.00002 0.00002 -0.00002 0.00002 0.00003 0.00004 0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00001 -0.00001 0.00003 0.00001 0.00003 0.00001 -0.00001 0.00001 -0.00002 -0.00004 -0.00002 -0.00004 -0.00004 0.00000 0.00000 0.00002 0.00002 0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00004 0.00001 -0.00001 0.00004 -0.00001 -0.00002 0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00036 0.00001 -0.00053 -0.00008 -0.00009 0.00006 0.00000 -0.00055 -0.00024 0.00024 0.00022 0.00032 0.00011 0.00069 0.00007 0.00008 0.00002 -0.00008 -0.00001 0.00008 -0.00002 0.00005 0.00007 0.00001 -0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00002 0.00025 0.00043 -0.00015 0.00027 0.00023 0.00003 -0.00010 0.00017 0.00005 -0.00038 0.00004 0.00019 0.00020 0.00039 -0.00014 -0.00067 -0.00009 -0.00013 0.00027 0.00009 -0.00034 0.00021 0.00014 -0.00002 -0.00008 -0.00021 -0.00007 0.00028 0.00010 -0.00020 0.00010 0.00006 0.00017 0.00013 -0.00007 -0.00010 -0.00017 0.00006 0.00002 -0.00008 0.00001 -0.00001 0.00000 -0.00004 0.00000 0.00004 -0.00003 -0.00006 0.00001 0.00002 0.00003 0.00004 -0.00124 -0.00090 -0.00138 0.00062 0.00001 0.00059 0.00057 0.00052 0.00086 0.00018 0.00023 0.00019 0.00062 0.00084 0.00121 0.00169 0.00102 0.00093 0.00141 0.00074 0.00126 0.00175 0.00107 -0.00083 -0.00065 -0.00075 -0.00044 -0.00027 -0.00036 -0.00053 -0.00036 -0.00045 -0.00190 -0.00160 -0.00232 -0.00201 -0.00195 -0.00165 -0.00011 0.00010 -0.00026 -0.00005 -0.00047 -0.00027 0.00188 0.00157 0.00118 0.00086 -0.00038 -0.00059 0.00037 0.00016 0.00001 -0.00020 0.00015 -0.00073 -0.00095 -0.00059 0.00005 0.00021 0.00028 0.00044 0.00024 0.00021 0.00007 0.00004 0.00011 0.00015 0.00013 0.00014 0.00018 0.00016 -0.00046 0.00038 -0.00147 -0.00001 -0.00028 0.00003 0.00002 -0.00077 -0.00057 -0.00022 0.00005 0.00034 0.00014 -0.00026 0.00024 0.00003 -0.00003 -0.00033 -0.00008 0.00006 0.00004 0.00003 0.00005 -0.00003 -0.00005 0.00000 0.00003 -0.00004 -0.00003 0.00001 -0.00004 -0.00056 -0.00026 0.00010 0.00014 -0.00027 0.00049 0.00039 -0.00013 -0.00046 0.00003 0.00025 0.00002 0.00040 -0.00058 -0.00031 0.00023 -0.00012 0.00032 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0.00025 0.00043 0.00031 0.00011 -0.00001 -0.00041 -0.00010 0.00014 0.00002 0.00007 0.00012 -0.00002 -0.00006 0.00002 0.00005 -0.00002 -0.00002 0.00001 -0.00002 -0.00031 0.00017 -0.00005 0.00041 -0.00005 0.00052 0.00030 0.00005 -0.00042 -0.00035 0.00028 0.00020 0.00061 -0.00018 -0.00046 -0.00044 -0.00022 0.00019 -0.00002 -0.00022 0.00029 0.00001 0.00008 -0.00006 -0.00002 -0.00035 0.00005 0.00031 0.00014 -0.00018 0.00004 0.00018 0.00054 0.00055 -0.00029 -0.00021 -0.00070 0.00020 0.00015 -0.00035 -0.00011 0.00007 0.00004 -0.00019 0.00013 0.00006 -0.00003 -0.00012 0.00000 0.00002 0.00013 0.00002 -0.00071 -0.00037 -0.00034 -0.00287 -0.00294 -0.00289 -0.00030 -0.00060 -0.00051 0.00183 0.00190 0.00167 0.00000 0.00058 0.00057 0.00089 -0.00007 -0.00007 0.00025 -0.00071 0.00064 0.00096 0.00000 -0.00022 -0.00014 -0.00021 0.00006 0.00014 0.00007 -0.00069 -0.00061 -0.00068 0.00018 -0.00019 -0.00019 -0.00056 0.00076 0.00039 0.00029 0.00030 -0.00001 0.00000 0.00022 0.00022 0.00023 0.00061 0.00027 0.00066 -0.00036 -0.00036 -0.00041 -0.00041 0.00219 0.00157 0.00286 0.00223 0.00162 0.00291 0.00046 0.00036 0.00109 0.00099 -0.00015 -0.00017 -0.00005 -0.00007 0.00053 0.00061 0.00067 0.00055 0.00063 0.00069 2.77465 1.87633 2.75371 1.89156 2.77189 1.88433 2.39634 2.82422 2.66745 2.37291 2.90615 2.91994 2.09335 2.91087 2.10291 2.86832 2.09225 2.79773 2.58729 2.84453 2.07565 2.08634 2.08678 2.79418 2.57502 2.06893 2.84196 2.07983 2.09308 2.08436 2.09318 1.86782 1.85538 1.84859 2.01213 1.90911 1.84503 1.91842 1.95330 1.91307 1.92382 1.88182 1.91742 1.93101 1.94702 1.91002 1.87706 1.91647 1.92047 1.83394 1.97977 1.90554 1.90183 2.07910 2.05590 2.14633 2.07084 2.16081 2.05152 2.18703 1.99616 2.09975 1.86407 1.89353 1.88936 1.95234 1.95508 1.90707 2.14137 1.91641 2.22537 2.11061 2.03912 2.13346 2.18587 2.04756 2.04976 1.92993 1.95869 1.93040 1.89296 1.85480 1.89353 0.84767 2.95367 -1.25357 2.48215 0.35694 -1.71290 -0.70586 1.48516 -2.75313 2.76379 -1.41211 0.65554 0.02926 -3.12005 -0.98874 1.11802 -3.09011 -3.02741 -0.92065 1.15440 1.11578 -3.06065 -0.98560 0.76783 -1.38886 2.76985 2.84478 0.68809 -1.43638 -1.30454 2.82196 0.69749 -0.32896 2.80626 -2.41477 0.72046 1.77385 -1.37412 -2.39775 0.71982 -0.24325 2.87432 1.88329 -1.28233 2.86834 -0.26652 -0.20977 2.93855 0.02117 -3.09507 3.09582 -0.02043 -1.29770 2.91617 0.76809 1.91000 -0.15932 -2.30740 -3.12982 0.01261 0.00358 -3.13718 -3.13977 0.00033 0.00094 3.14104 2.11674 0.00057 -2.11666 -1.02336 -3.13953 1.02643 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000685 0.000083 0.009146 0.002153 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.942853e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 3 4 5 5 6 7 7 7 8 8 9 9 10 10 10 12 13 13 14 15 15 16 16 17 17 17 7 24 8 25 9 26 11 13 14 14 8 9 18 11 19 12 20 11 12 13 21 22 23 15 16 27 17 28 29 30 31 1.4687 0.9927 1.4583 1.001 1.467 0.9971 1.2681 1.4952 1.412 1.2557 1.5377 1.5448 1.1076 1.5401 1.1126 1.5178 1.1072 1.4807 1.3692 1.5052 1.0984 1.104 1.1042 1.4786 1.3627 1.0948 1.5039 1.1006 1.1076 1.103 1.1077 -DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A51 A52 7 8 9 13 1 1 1 8 8 9 2 2 2 7 7 11 3 3 3 7 7 12 11 11 12 4 4 8 9 9 10 5 5 5 10 10 22 5 5 6 14 14 16 15 15 17 16 16 16 29 29 30 1 2 3 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 24 25 26 14 8 9 18 9 18 18 7 11 19 11 19 19 7 12 20 12 20 20 12 13 13 8 10 10 10 21 21 10 22 23 22 23 23 6 15 15 16 27 27 17 28 28 29 30 31 30 31 31 107.0361 106.2954 105.9194 115.2625 109.387 105.6825 109.9004 111.9128 109.635 110.2469 107.8039 109.8492 110.6038 111.5661 109.4621 107.5728 109.8182 110.0241 105.0786 113.4448 109.1632 108.9666 119.1192 117.7981 122.9766 118.6705 123.8028 117.5257 125.2994 114.382 120.3044 106.7925 108.4599 108.2208 111.8773 112.0294 109.3074 122.6802 109.7934 127.5244 120.9353 116.8289 122.2357 125.2521 117.3091 117.4388 110.5788 112.2317 110.6042 108.4577 106.2647 108.49 -DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 24 24 24 25 25 25 26 26 26 14 14 14 13 13 1 1 1 9 9 9 18 18 18 1 1 1 8 8 8 18 18 18 2 2 7 7 19 19 3 3 7 7 20 20 12 12 13 13 11 11 13 13 11 11 11 12 12 12 5 5 6 6 14 14 27 27 15 15 15 28 28 1 1 1 2 2 2 3 3 3 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 16 7 7 7 8 8 8 9 9 9 13 13 13 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 8 9 18 7 11 19 7 12 20 10 22 23 6 15 2 11 19 2 11 19 2 11 19 3 12 20 3 12 20 3 12 20 4 10 4 10 4 10 10 21 10 21 10 21 4 8 4 8 9 21 9 21 5 22 23 5 22 23 16 27 16 27 17 28 17 28 29 30 31 29 30 48.6087 169.2542 -71.8048 142.381 20.62 -97.9764 -40.4257 85.1279 -157.7136 158.2485 -81.0165 37.464 1.6768 -178.7994 -56.6831 64.0073 -177.0466 -173.454 -52.7636 66.1825 63.8925 -175.4172 -56.471 44.0059 -79.5678 158.7132 162.9902 39.4164 -82.3026 -74.705 161.7212 40.0022 -18.8583 160.7977 -138.345 41.3109 101.5906 -78.7535 -137.3978 41.2256 -13.9367 164.6867 107.8919 -73.4846 164.331 -15.3058 -12.0344 168.3288 1.2338 -177.3139 177.4009 -1.1469 -74.4784 166.9938 43.8442 109.3068 -9.221 -132.3706 -179.3518 0.7014 0.1429 -179.804 -179.8867 0.0288 0.0572 179.9727 121.2497 -0.0024 -121.3138 -58.6657 -179.9178 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1140999999999 AuxInfo=1/0/N:17,16,15,12,13,10,9,14,11,7,8,3,6,4,1,2,5/CRV:2.3,3.3,4.3,6.3,8.3,9.3,13.1,14.1/rA:31OOOO1OO1CCCC3C3C3CC3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;;s4s8s10;s9s10;s5s10;s5s6;s14;s15;s16;s7;s8;s9;s12;s13;s13;s1;s2;s3;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.816875 0.000000 2.734421 4.827579 0.000000 3.790604 2.691057 5.346648 0.000000 5.556202 5.264230 5.835806 2.919098 0.000000 7.214062 7.294267 7.405808 4.732596 2.310824 0.000000 1.431267 2.417867 2.420042 3.591657 5.133296 7.085698 0.000000 2.416386 1.415875 3.748882 2.410166 4.338617 6.458770 1.523968 0.000000 2.419211 3.756497 1.424393 4.151748 4.748526 6.587139 1.530116 2.501379 0.000000 3.275828 3.751086 3.581669 2.370800 2.384674 4.202021 2.900265 2.585469 2.522909 0.000000 2.932483 2.394169 4.159651 1.230084 2.977240 4.990245 2.506957 1.522437 2.925973 1.498169 0.000000 3.048529 4.192518 2.385327 3.558320 3.453593 5.126164 2.521282 2.865618 1.502397 1.343294 2.448210 0.000000 4.564842 4.946589 4.800136 2.829573 1.416828 2.728283 4.378336 3.939520 3.912653 1.495730 2.561721 2.501224 0.000000 6.789396 6.515366 7.034232 3.995339 1.366827 1.220827 6.467816 5.674734 6.037516 3.649439 4.264739 4.662143 2.360836 0.000000 7.786663 7.040707 8.066717 4.612228 2.305347 2.402115 7.292476 6.294154 6.937278 4.673236 5.016174 5.687874 3.629198 1.478778 0.000000 9.059907 8.315046 9.322543 5.828265 3.559591 2.859955 8.616268 7.617716 8.236552 5.944247 6.313948 6.942742 4.780502 2.441025 1.339434 0.000000 10.212672 9.164759 10.496940 6.821416 4.797101 4.353562 9.660385 8.548652 9.334876 7.147445 7.362309 8.134794 6.116730 3.846989 2.495034 1.493608 0.000000 2.025736 2.688149 2.749180 4.478269 6.130581 8.146585 1.095262 2.171519 2.175397 3.957470 3.465943 3.464561 5.447108 7.482347 8.225652 9.560030 10.535721 0.000000 3.366635 2.041312 4.114701 2.943162 4.430069 6.690416 2.163985 1.096442 2.764653 3.011030 2.133723 3.185655 4.302626 5.770522 6.184487 7.512982 8.311368 2.517922 0.000000 3.357635 4.132313 2.040571 4.651731 5.011284 6.974413 2.165882 2.844130 1.096597 3.095676 3.441450 2.112988 4.424505 6.304475 7.030133 8.330800 9.315414 2.458628 2.668332 0.000000 3.901103 5.279759 2.595317 4.458076 3.708576 5.020133 3.488101 3.948391 2.211395 2.097472 3.441827 1.087878 2.709310 4.724733 5.827796 6.993348 8.234573 4.348281 4.189005 2.640241 0.000000 5.081933 5.849060 4.785834 3.907792 2.056975 2.678680 4.906917 4.726887 4.129294 2.146133 3.492075 2.627240 1.097038 2.625024 3.970463 4.988661 6.375606 5.952512 5.037854 4.599607 2.370272 0.000000 4.609473 5.065383 5.286538 2.787353 2.063527 2.706001 4.734425 4.292964 4.509318 2.126968 2.834584 3.196027 1.097122 2.644396 3.985072 5.006987 6.391330 5.826315 4.855662 5.187697 3.458526 1.775245 0.000000 0.970984 3.155217 2.927392 3.366663 4.922187 6.399726 1.977073 2.624709 2.564744 2.710033 2.589266 2.679123 3.821658 6.076336 7.170815 8.402483 9.623320 2.842910 3.627907 3.607478 3.469063 4.327099 3.748975 0.000000 3.727626 0.972569 5.627208 2.517222 5.134042 7.180035 3.250638 1.944740 4.439445 4.047624 2.578745 4.691368 5.070111 6.314601 6.658599 7.892704 8.627593 3.545708 2.230003 4.700504 5.768480 6.052148 5.189688 3.940280 0.000000 2.922966 4.919306 0.972412 5.889344 6.637483 8.312328 2.545872 3.992413 1.951131 4.357086 4.703904 3.223085 5.666210 7.881795 8.849384 10.130519 11.254985 2.463291 4.290149 2.290134 3.521463 5.719280 6.142850 3.389331 5.767437 0.000000 7.598919 6.547871 7.913801 4.348530 2.447750 3.333083 6.950585 5.837764 6.678095 4.597757 4.727850 5.588592 3.864566 2.212854 1.084660 2.118613 2.746421 7.799649 5.577605 6.650947 5.858921 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5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13229 0.85946 0.94643 0.90054 1.15498 1.32498 0.98351 0.37315 0.48169 0.22273 1.13229 0.85948 0.94448 0.90925 1.18408 0.98140 1.30080 0.40696 0.21045 0.46499 1.13230 0.85948 0.94487 0.90611 0.99559 1.16083 1.30669 0.20876 0.42107 0.47603 1.13250 0.85915 0.97793 0.85304 1.14987 1.23678 0.99593 0.31738 0.32169 0.31082 1.13231 0.85929 0.94899 0.87998 1.00003 1.23394 1.22534 0.13752 0.41029 0.40504 1.13247 0.85922 0.97423 0.83686 1.27924 1.06251 1.06285 0.43266 0.30715 0.28459 1.17437 0.81401 0.74132 0.56909 0.92910 0.89443 0.75819 0.24884 0.04989 0.02654 1.17430 0.81398 0.74095 0.54954 0.89145 0.79801 0.92173 0.10370 0.04122 0.16294 1.17432 0.81405 0.74265 0.54622 0.83310 0.82482 0.94548 0.04984 0.02631 0.20021 1.17436 0.81384 0.75549 0.38443 0.90261 0.90625 0.79764 -0.05822 -0.10441 0.16007 1.17455 0.81363 0.78960 0.35784 0.85939 0.89949 0.73757 0.09591 0.14621 0.12258 1.17443 0.81386 0.75836 0.56536 0.89365 0.96253 0.73820 0.11216 0.17846 0.15814 1.17424 0.81414 0.74198 0.66163 0.79938 0.92525 0.93083 0.02938 0.17045 0.15603 1.17453 0.81401 0.80920 0.17952 0.83470 0.82339 0.83517 0.06361 0.11334 0.09850 1.17436 0.81405 0.75838 0.49803 0.92486 0.84812 0.86399 0.04258 0.21636 0.21826 1.17449 0.81410 0.76837 0.46260 0.93979 0.80242 0.83037 0.00981 0.14688 0.13305 1.17417 0.81434 0.72864 0.70019 0.91747 0.91625 0.91620 0.18753 0.18873 0.19043 0.51941 0.20925 0.51688 0.24819 0.51850 0.25427 0.51490 0.22192 0.51526 0.24821 0.51103 0.23694 0.49683 0.15667 0.49225 0.14588 0.49543 0.14862 0.51586 0.22443 0.51629 0.22119 0.50974 0.25346 0.51397 0.25512 0.50993 0.25565 1.2052 0.2623 5.3940 5.5332 -92.5320 -104.4968 -97.3300 -9.6191 -6.9541 -3.5191 5.5876 -6.3772 0.7896 -9.6191 -6.9541 -3.5191 110.2990 -19.6650 -5.7556 12.2068 -4.7029 89.1392 -21.7534 -1.2397 15.1032 9.3527 -5519.2377 -952.9755 -388.8332 -237.2397 -191.0745 66.9297 -8.7666 -9.7697 12.0010 -1357.0606 -1113.5345 -242.8165 26.4073 -8.2733 -23.8302 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1140999999999 AuxInfo=1/0/N:17,16,15,12,13,10,9,14,11,7,8,3,6,4,1,2,5/CRV:2.3,3.3,4.3,6.3,8.3,9.3,13.1,14.1/rA:31OOOO1OO1CCCC3C3C3CC3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;;s4s8s10;s9s10;s5s10;s5s6;s14;s15;s16;s7;s8;s9;s12;s13;s13;s1;s2;s3;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.800101 0.000000 2.654532 4.853763 0.000000 3.782643 2.686991 5.361786 0.000000 5.751425 5.440389 5.858607 3.296324 0.000000 7.237322 7.011850 7.598286 4.410538 2.342023 0.000000 1.468715 2.421240 2.464813 3.609029 5.190480 7.041642 0.000000 2.453798 1.458261 3.814372 2.419513 4.387422 6.228345 1.537727 0.000000 2.402118 3.806557 1.467019 4.211707 4.736919 6.679398 1.544816 2.554235 0.000000 3.390650 3.795194 3.649573 2.426879 2.408667 4.164260 2.954759 2.583095 2.565164 0.000000 2.991133 2.454329 4.190526 1.268077 3.109031 4.736893 2.545131 1.540138 2.967427 1.480711 0.000000 3.115451 4.238770 2.445548 3.620049 3.413339 5.251150 2.560451 2.883958 1.517792 1.369187 2.457708 0.000000 4.707151 5.006989 4.865325 2.912078 1.495214 2.744253 4.447015 3.946887 3.956171 1.505190 2.556734 2.526606 0.000000 6.938602 6.482568 7.183318 4.052817 1.411983 1.255675 6.499280 5.598640 6.113396 3.679617 4.225388 4.748103 2.455882 0.000000 7.982124 7.155591 8.172771 4.921468 2.365165 2.454557 7.344399 6.305751 6.986709 4.734187 5.116040 5.735487 3.745989 1.478626 0.000000 9.232582 8.321282 9.493607 5.994276 3.646627 2.949045 8.656229 7.571719 8.330304 6.015188 6.346125 7.049899 4.914806 2.472812 1.362674 0.000000 10.438205 9.296474 10.661491 7.152944 4.908635 4.452776 9.738985 8.586959 9.435485 7.257387 7.499994 8.241213 6.280728 3.895733 2.546391 1.503872 0.000000 2.119292 2.700185 2.847989 4.494805 6.125456 8.070445 1.107617 2.176252 2.190332 3.992473 3.499919 3.489700 5.496061 7.455403 8.192240 9.513627 10.511602 0.000000 3.415215 2.122842 4.241154 3.001626 4.363337 6.423394 2.177776 1.112648 2.848743 2.976840 2.155171 3.196530 4.265361 5.603361 6.073821 7.357450 8.226482 2.486186 0.000000 3.341168 4.273601 2.055012 4.848084 5.015231 7.149618 2.176054 2.981665 1.107181 3.191651 3.587041 2.149862 4.518279 6.425948 7.107236 8.468921 9.448268 2.399981 2.857696 0.000000 3.959315 5.334376 2.635316 4.544032 3.652339 5.324912 3.525792 3.977876 2.210553 2.144482 3.466095 1.098375 2.760738 4.895497 5.905333 7.177744 8.382393 4.371019 4.213756 2.633542 0.000000 5.168392 5.903542 4.840466 3.968031 2.121286 2.986834 4.974436 4.754358 4.183441 2.173203 3.489589 2.670399 1.104003 2.880839 4.175588 5.267770 6.645627 6.013064 5.062574 4.719768 2.446417 0.000000 4.872302 5.077464 5.478028 2.675658 2.118356 2.424996 4.877447 4.280219 4.644949 2.175244 2.764241 3.324426 1.104211 2.563806 3.973363 4.965187 6.402758 5.961043 4.771574 5.346523 3.641831 1.801174 0.000000 0.992702 2.307884 3.627420 3.663767 6.138476 7.516879 1.999223 2.517376 3.259856 3.909993 3.151107 3.904225 5.168138 7.243872 8.250297 9.454338 10.634747 2.435803 3.542145 4.113208 4.825454 5.766731 5.179917 0.000000 3.396148 1.001023 5.525262 2.091345 5.152225 6.484893 3.190019 1.986896 4.432319 3.819785 2.352304 4.557487 4.794712 6.027510 6.691855 7.769856 8.752516 3.643493 2.612538 4.961773 5.638688 5.781896 4.691931 2.853490 0.000000 2.070743 4.656532 0.997099 5.194144 6.106050 7.651303 2.456985 3.832415 1.987154 3.770726 4.149752 2.798097 4.957008 7.365160 8.459351 9.748574 10.983526 2.930349 4.489392 2.841525 3.104867 4.986980 5.382084 3.026728 5.283740 0.000000 7.837958 6.867663 7.920365 4.946375 2.476016 3.374377 7.020123 5.963798 6.656770 4.661305 4.980695 5.545708 3.969938 2.201411 1.094820 2.155705 2.830811 7.766529 5.552919 6.622996 5.768188 4.453609 4.410374 8.122619 6.500734 8.302373 0.000000 9.480895 8.719522 9.823977 6.222089 4.013101 2.611777 9.062667 8.020233 8.744447 6.307255 6.675619 7.388479 5.050342 2.643732 2.108169 1.100608 2.235705 9.988418 7.944644 9.000565 7.473439 5.326971 4.905300 9.687446 8.109034 9.994683 3.104125 0.000000 10.910036 9.572959 11.360819 7.427778 5.584731 4.945219 10.261437 9.014649 10.099677 7.859316 7.933533 8.938618 6.905586 4.517527 3.269793 2.158575 1.107622 11.025921 8.686143 10.159428 9.168616 7.370071 6.889070 11.014411 8.943932 11.622292 3.603373 2.595696 0.000000 10.306390 9.051994 10.447005 7.142293 4.925281 4.986012 9.472534 8.312411 9.169042 7.181732 7.380289 8.083928 6.387203 4.182168 2.709248 2.175640 1.102990 10.159627 7.821025 9.063880 8.260857 6.796185 6.655303 10.514454 8.582218 10.841849 2.540530 3.144528 1.793600 0.000000 11.249981 10.268043 11.300280 8.076809 5.581345 4.948266 10.559989 9.485170 10.137548 7.978671 8.364103 8.887295 6.910422 4.519126 3.270460 2.158934 1.107674 11.351660 9.127455 10.130509 8.908871 7.124358 7.062027 11.504492 9.749899 11.652765 3.603728 2.596723 1.772289 1.794007 0.000000 0.9752950 0.1882319 0.1742357 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= 190 190 191 191 191 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 8515 NPrTT= 43764 LenC2= 7292 LenP2D= 23700. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.22D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 188 188 188 188 188 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -877.387960210758 -877.500353528218 -0.112393317460 -877.620286216087 -0.119932687869 -876.590637603472 1.029648612614 -877.652590500860 -1.061952897388 -877.749538022045 -0.096947521185 -877.761868957431 -0.012330935386 -877.764109260617 -0.002240303186 -877.764329185489 -0.000219924872 -877.764366360296 -0.000037174806 -877.764369427076 -0.000003066781 -877.764335758399 0.000033668677 -877.764335882734 -0.000000124334 -877.764335942544 -0.000000059810 -877.764336027388 -0.000000084844 -877.764336046297 -0.000000018909 -877.764336046907 -0.000000000610 -877.764336046935 -0.000000000027 -877.764336046936 -0.000000000001 -877.764336046945 -0.000000000010 -877.764336047 20 8.750606327758e+02 -4.494796532945e+03 1.522945737983e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153747. IVT= 138996 IEndB= 138996 NGot= 2818572288 MDV= 2624358742 LenX= 2624358742 LenY= 2624319097 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.74158652e-01 1.03199215e-01 2.12216816e+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 29 30 31 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.025957547 -0.006922083 -0.007667084 -0.025453555 -0.011787017 -0.006555899 0.001365972 0.026262653 -0.009839930 0.022615647 -0.034343467 -0.021038930 -0.003378929 -0.015235496 0.020631709 0.003212545 0.035057996 -0.038801921 0.006602638 -0.005682092 -0.002407840 0.003829784 -0.000115962 0.006445932 0.009350743 -0.005413402 0.008456951 0.004172048 -0.019778075 0.000832514 -0.003345700 0.036760400 0.013659117 -0.008957483 0.017354834 0.005223616 -0.023732732 0.016491961 -0.015976623 0.020226782 -0.035610870 0.035925768 -0.013084481 0.004249539 -0.003053358 0.018345136 -0.005306978 0.004959151 -0.002174870 -0.000752891 0.000919602 -0.004842231 -0.003330805 0.001420956 0.004897001 0.007238534 0.014599365 0.005159917 -0.006644796 0.013304909 -0.002178863 0.008014942 0.001076812 -0.000983323 0.006936879 -0.001678428 0.001841407 -0.000710830 -0.007220372 0.011877028 0.007703662 -0.012327826 0.011089697 -0.013302819 -0.003142977 -0.017278842 -0.000171358 0.002311657 -0.004440731 -0.003481426 0.003651476 -0.000889967 0.006204788 -0.006984304 0.007163751 -0.003894825 -0.003518394 -0.002717500 -0.003287734 0.003682382 0.007666657 0.003496739 0.003111971 0.038801921 0.013652678 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -877.808509797050 -877.808968370100 -0.000458573050 -877.808937037436 0.000031332664 -877.808978535493 -0.000041498057 -877.808980576207 -0.000002040715 -877.809085023444 -0.000104447236 -877.809085216862 -0.000000193418 -877.809085187900 0.000000028962 -877.809085307970 -0.000000120070 -877.809085318255 -0.000000010285 -877.809085319384 -0.000000001129 -877.809085319390 -0.000000000006 -877.809085319446 -0.000000000056 -877.809085319 13 8.738154625028e+02 -4.459804885399e+03 1.506298615592e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153747. IVT= 138996 IEndB= 138996 NGot= 2818572288 MDV= 2624358742 LenX= 2624358742 LenY= 2624319097 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= 19701 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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 -18.807869 -18.787575 -18.784182 -18.782545 -18.771247 -18.758471 -10.027749 -10.013960 -9.984487 -9.983326 -9.982408 -9.967177 -9.950517 -9.949245 -9.933577 -9.920014 -9.909096 -1.004057 -0.989913 -0.966427 -0.945134 -0.930887 -0.928183 -0.786969 -0.743135 -0.722471 -0.680419 -0.666710 -0.637506 -0.581412 -0.572410 -0.548537 -0.516387 -0.493951 -0.482748 -0.473958 -0.464584 -0.459598 -0.448492 -0.430355 -0.419995 -0.414291 -0.401501 -0.398822 -0.384133 -0.383576 -0.372986 -0.371114 -0.361751 -0.358556 -0.349612 -0.328490 -0.315805 -0.314321 -0.310889 -0.295098 -0.274069 -0.258804 -0.257449 -0.245352 -0.243716 -0.238952 -0.230967 -0.229097 -0.122043 -0.086550 -0.033200 0.013000 0.025238 0.053283 0.069980 0.076251 0.088850 0.094244 0.099816 0.107349 0.112764 0.117619 0.118952 0.123174 0.131700 0.136358 0.140100 0.149502 0.152211 0.159291 0.163688 0.169201 0.186241 0.199514 0.203364 0.213153 0.227089 0.232188 0.240238 0.242844 0.247157 0.260906 0.276233 0.281492 0.284337 0.298977 0.300448 0.311235 0.321071 0.332471 0.335051 0.341143 0.346549 0.356621 0.361824 0.372906 0.383603 0.391660 0.396340 0.409438 0.421885 0.425743 0.439191 0.450368 0.453739 0.464478 0.477025 0.495641 0.502533 0.512766 0.525385 0.547094 0.568106 0.577703 0.586275 0.615621 0.632099 0.646622 0.657956 0.672660 0.729099 0.736655 0.745534 0.758059 0.784980 0.786660 0.797430 0.807734 0.818954 0.837703 0.848298 0.854167 0.871023 0.882345 0.902243 0.907190 0.915847 0.936701 0.951454 0.956098 0.979692 1.011658 1.017216 1.028150 1.040154 1.043741 1.050153 1.068148 1.097357 1.110267 1.131590 1.167123 1.182375 1.239294 1.248673 1.281855 1.303105 1.347286 1.379485 1.639055 1.653055 1.660953 1.733784 1.745935 1.765609 22.307577 22.328974 22.484936 22.502795 22.554639 22.582225 22.592913 22.597171 22.603121 22.692908 22.708671 41.479878 41.501968 41.504507 41.507404 41.526944 41.551475 29.115840 29.117106 29.118342 29.118159 29.118285 29.117243 15.957540 15.954082 15.958559 15.957141 15.958491 15.957590 15.953647 15.953701 15.957036 15.954559 15.956508 2.473487 2.449481 2.456566 2.610352 2.695911 2.804885 1.657249 1.569160 1.691960 1.744297 1.674096 1.616867 1.646317 1.680621 1.666658 1.442290 1.536881 1.436414 1.505720 1.440217 1.442133 1.511549 1.855090 1.660484 1.538685 1.511643 1.637325 1.197779 1.555058 1.772284 1.660328 1.698645 1.557767 1.493811 1.226360 2.210200 2.184259 2.228293 2.201928 1.625786 2.320571 2.229699 2.219250 1.389688 2.290680 2.267431 2.397749 1.851210 1.803383 1.972002 1.943378 1.930348 1.814587 1.686157 2.082410 1.084747 1.465857 1.748270 1.306879 1.440822 1.721327 1.473356 1.250107 1.811897 1.650328 1.668241 1.340992 0.879362 2.087372 1.915300 1.695557 1.576225 1.872367 1.756920 1.739412 1.737065 1.826568 1.229003 1.362939 1.724113 1.357167 1.552524 1.610244 1.733691 1.799754 1.188639 1.628892 2.066280 2.182951 1.991597 2.249799 1.813370 1.550320 1.906143 2.005259 1.707461 1.566662 2.215025 1.823575 1.862736 2.196006 2.141258 2.001691 1.768508 2.203699 2.136090 2.625413 1.765907 2.204198 2.761501 2.770949 2.443316 2.885610 2.436985 2.361343 2.319276 2.200288 2.355188 2.251531 2.496549 2.545929 2.499986 2.636498 2.600307 2.549845 2.759770 2.668643 2.701791 2.844370 2.902397 2.905247 2.919566 3.008813 2.839073 3.034795 2.877230 2.826331 2.988554 2.971294 2.971485 2.893069 2.762154 2.611305 2.950372 2.537738 2.628182 2.893670 2.842945 2.834619 2.848333 2.750118 2.652930 2.857894 3.060596 2.810638 2.958919 2.824634 3.184890 5.008742 5.059860 4.984331 5.010359 4.767585 5.237765 57.408803 57.414356 57.399817 57.412417 57.410384 57.401984 57.382109 57.385402 57.386225 57.391450 57.390742 105.851113 105.848513 105.849566 105.847424 105.843302 105.840410 8.738154625028D+02 PT6136.900S 2017-08-26T19:32:40.000+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 27 28 29 30 31 O O O O O O C C C C C C C C C C C H H H H H H H H H H H H H H -0.379770 -0.394174 -0.411733 -0.155082 -0.232729 -0.231782 -0.205768 -0.197809 -0.156997 0.267945 0.003238 -0.355167 -0.403303 0.254039 -0.359002 -0.081882 -0.733943 0.271338 0.234928 0.227235 0.263180 0.236523 0.252032 0.346506 0.361873 0.355950 0.259710 0.262520 0.236796 0.230907 0.234420 0.00000 -18.75847 -10.02775 -10.01396 -9.98449 -9.98333 -9.98241 -9.96718 -9.95052 -9.94925 -9.93358 -9.92001 -9.90910 -1.00406 -0.98991 -0.96643 -0.94513 -0.93089 -0.92818 -0.78697 -0.74313 -0.72247 -0.68042 -0.66671 -0.63751 -0.58141 -0.57241 -0.54854 -0.51639 -0.49395 -0.48275 -0.47396 -0.46458 -0.45960 -0.44849 -0.43036 -0.41999 -0.41429 -0.40150 -0.39882 -0.38413 -0.38358 -0.37299 -0.37111 -0.36175 -0.35856 -0.34961 -0.32849 -0.31581 -0.31432 -0.31089 -0.29510 -0.27407 -0.25880 -0.25745 -0.24535 -0.24372 -0.23895 -0.23097 -0.22910 -0.12204 -0.08655 -0.03320 0.01300 0.02524 0.05328 0.06998 0.07625 0.08885 0.09424 0.09982 0.10735 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13230 0.85954 0.93725 0.92290 1.30440 1.11784 1.02839 0.50616 0.38023 0.30176 1.13233 0.85947 0.94260 0.91842 1.15736 1.08222 1.20235 0.42729 0.33815 0.40526 1.13237 0.85945 0.94856 0.91272 1.15145 1.16489 1.11625 0.40003 0.43900 0.31560 1.13256 0.85912 0.97682 0.87563 1.14038 1.19107 1.02792 0.36473 0.34240 0.30977 1.13245 0.85921 0.95408 0.90753 0.98701 1.23414 1.17848 0.19210 0.44785 0.39297 1.13253 0.85916 0.97671 0.85430 1.27382 1.05360 1.04796 0.45199 0.37519 0.23105 1.17444 0.81406 0.74257 0.58828 0.89632 0.89338 0.75914 0.16929 0.11192 0.00623 1.17438 0.81401 0.74030 0.56820 0.87818 0.78076 0.91679 0.06969 0.05098 0.20003 1.17439 0.81404 0.74079 0.57770 0.81244 0.80773 0.94919 0.02116 0.00293 0.19703 1.17437 0.81390 0.75603 0.39671 0.89492 0.89071 0.81394 -0.09160 -0.14210 0.13905 1.17461 0.81366 0.79041 0.38835 0.81723 0.89382 0.75349 0.12690 0.11910 0.09174 1.17452 0.81388 0.76263 0.58950 0.87220 0.95079 0.73302 0.11672 0.18527 0.14777 1.17436 0.81410 0.74090 0.70597 0.77005 0.93916 0.89664 0.04083 0.19542 0.14142 1.17465 0.81401 0.81098 0.21703 0.82021 0.76130 0.86110 0.06363 0.14273 0.06325 1.17439 0.81411 0.75740 0.50361 0.90697 0.80744 0.90638 0.04408 0.23877 0.18161 1.17453 0.81413 0.76864 0.48181 0.91372 0.71748 0.91629 0.01141 0.17743 0.09146 1.17420 0.81437 0.72653 0.71441 0.90585 0.91525 0.91034 0.18332 0.19975 0.18799 0.51422 0.23115 0.50809 0.24831 0.51235 0.24375 0.51030 0.22894 0.51253 0.25709 0.50320 0.22862 0.47087 0.14931 0.46584 0.15696 0.47075 0.15219 0.51094 0.23362 0.50998 0.23733 0.50408 0.25882 0.50994 0.25818 0.50419 0.26010 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O O O O C C C C C C C C C C C H H H H H H H H H H H H H H -0.490762 -0.465456 -0.440326 -0.220391 -0.285819 -0.256310 -0.155643 -0.193318 -0.097396 0.354073 0.030684 -0.346285 -0.418849 0.271113 -0.334740 -0.066897 -0.732023 0.254629 0.243606 0.243896 0.260759 0.230380 0.268180 0.379817 0.377203 0.377058 0.255445 0.252691 0.237098 0.231877 0.235704 0.00000 6.38992308e-01 -2.51237944e-01 1.09335858e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6242 -0.6386 2.7790 3.2816 -89.9923 -104.0374 -100.0804 -0.5447 10.4714 -2.0056 8.0444 -6.0007 -2.0437 -0.5447 10.4714 -2.0056 160.0221 -0.2117 -3.0238 21.9684 -56.9011 9.7751 -22.1264 -10.4879 -18.0335 6.9864 -5705.8075 -980.4785 -473.5989 46.6950 269.0103 95.9400 -13.1953 53.5598 -13.0402 -1371.9808 -1162.2663 -246.2702 -35.8711 76.6859 32.1905 0 -877.8090853 6.097E-9 1.598E-4 5.9808348,-4.4613823,-1.5194525,-0.4049448,7.7852517,-1.4911293 C01 [X(C11H14O6)] 0.6389923 -0.2512379 1.0933586 @ 0.000136135 0.000295298 0.000342130 0.000190826 0.000547187 0.000302844 0.000059052 -0.000135901 0.000074685 0.000018529 -0.000074746 -0.000023255 0.000009094 0.000019789 -0.000303723 0.000013035 -0.000086758 0.000137153 -0.000227661 0.000103903 -0.000471432 -0.000136056 -0.000717308 -0.000437693 -0.000067291 0.000186351 0.000092328 -0.000089088 -0.000083808 0.000006569 0.000015787 0.000212357 0.000133722 0.000056984 -0.000099279 -0.000062562 0.000291970 -0.000145901 0.000242441 -0.000234331 0.000170549 0.000038946 0.000024533 -0.000028218 -0.000013704 -0.000030753 0.000024183 -0.000039765 0.000016890 -0.000004071 0.000009296 -0.000018210 -0.000063377 0.000063540 0.000032745 0.000038419 0.000103512 0.000021070 0.000067543 0.000000931 0.000003450 0.000007512 0.000014788 -0.000010620 0.000008934 -0.000044244 -0.000032253 0.000051456 -0.000036955 -0.000014637 -0.000338283 -0.000077620 -0.000004875 0.000061974 -0.000045382 0.000014790 0.000015638 -0.000020230 -0.000002984 -0.000012869 0.000001299 -0.000003794 -0.000014903 0.000005306 -0.000009046 0.000004604 -0.000001208 -0.000009606 -0.000007241 0.000000775 -0.000013688 -0.000003032 0.000007507 228.1140999999999 AuxInfo=1/0/N:17,16,15,12,13,10,9,14,11,7,8,3,6,4,1,2,5/CRV:2.3,3.3,4.3,6.3,8.3,9.3,13.1,14.1/rA:31OOOO1OO1CCCC3C3C3CC3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;;s4s8s10;s9s10;s5s10;s5s6;s14;s15;s16;s7;s8;s9;s12;s13;s13;s1;s2;s3;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2097 CBGUSER 000124929 EM64L-G09RevD.01 26-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H14O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 228.1140999999999 0 1 AuxInfo=1/0/N:17,16,15,12,13,10,9,14,11,7,8,3,6,4,1,2,5/CRV:2.3,3.3,4.3,6.3,8.3,9.3,13.1,14.1/rA:31OOOO1OO1CCCC3C3C3CC3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;;s4s8s10;s9s10;s5s10;s5s6;s14;s15;s16;s7;s8;s9;s12;s13;s13;s1;s2;s3;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22019.inp" -scrdir="/scratch/" chk=000124929-Freq.chk nprocshared=8 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 000124929 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000838 0.000170 0.075079 0.031050 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.658721e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1201.8817307740 198 464 198 64 64 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1140999999999 AuxInfo=1/0/N:17,16,15,12,13,10,9,14,11,7,8,3,6,4,1,2,5/CRV:2.3,3.3,4.3,6.3,8.3,9.3,13.1,14.1/rA:31OOOO1OO1CCCC3C3C3CC3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;;s4s8s10;s9s10;s5s10;s5s6;s14;s15;s16;s7;s8;s9;s12;s13;s13;s1;s2;s3;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.800101 0.000000 2.654533 4.853764 0.000000 3.782643 2.686991 5.361786 0.000000 5.751426 5.440390 5.858608 3.296324 0.000000 7.237323 7.011850 7.598286 4.410538 2.342023 0.000000 1.468714 2.421241 2.464813 3.609029 5.190480 7.041642 0.000000 2.453798 1.458261 3.814372 2.419513 4.387422 6.228345 1.537727 0.000000 2.402118 3.806557 1.467019 4.211706 4.736919 6.679397 1.544816 2.554234 0.000000 3.390650 3.795194 3.649573 2.426878 2.408667 4.164260 2.954759 2.583095 2.565164 0.000000 2.991134 2.454330 4.190527 1.268076 3.109031 4.736893 2.545132 1.540138 2.967427 1.480711 0.000000 3.115452 4.238771 2.445548 3.620048 3.413339 5.251150 2.560451 2.883957 1.517792 1.369187 2.457707 0.000000 4.707152 5.006988 4.865326 2.912077 1.495214 2.744253 4.447015 3.946886 3.956171 1.505190 2.556733 2.526605 0.000000 6.938603 6.482568 7.183318 4.052816 1.411983 1.255675 6.499281 5.598640 6.113396 3.679617 4.225387 4.748103 2.455882 0.000000 7.982125 7.155592 8.172772 4.921468 2.365165 2.454557 7.344399 6.305752 6.986710 4.734188 5.116040 5.735487 3.745990 1.478626 0.000000 9.232583 8.321282 9.493608 5.994275 3.646627 2.949045 8.656229 7.571720 8.330304 6.015189 6.346124 7.049899 4.914806 2.472812 1.362674 0.000000 10.438205 9.296474 10.661490 7.152943 4.908634 4.452776 9.738985 8.586959 9.435485 7.257388 7.499994 8.241213 6.280728 3.895733 2.546390 1.503872 0.000000 2.119292 2.700186 2.847989 4.494805 6.125456 8.070445 1.107617 2.176251 2.190331 3.992472 3.499919 3.489700 5.496060 7.455402 8.192240 9.513627 10.511602 0.000000 3.415215 2.122843 4.241155 3.001625 4.363337 6.423393 2.177777 1.112648 2.848743 2.976840 2.155171 3.196530 4.265360 5.603361 6.073821 7.357450 8.226482 2.486186 0.000000 3.341168 4.273602 2.055013 4.848084 5.015231 7.149618 2.176055 2.981665 1.107181 3.191651 3.587041 2.149863 4.518279 6.425948 7.107237 8.468921 9.448268 2.399980 2.857696 0.000000 3.959315 5.334376 2.635316 4.544031 3.652339 5.324912 3.525792 3.977876 2.210553 2.144482 3.466095 1.098376 2.760738 4.895496 5.905334 7.177744 8.382392 4.371019 4.213755 2.633542 0.000000 5.168393 5.903543 4.840466 3.968031 2.121287 2.986833 4.974436 4.754358 4.183441 2.173203 3.489589 2.670399 1.104003 2.880838 4.175588 5.267770 6.645626 6.013064 5.062574 4.719768 2.446417 0.000000 4.872302 5.077464 5.478028 2.675657 2.118357 2.424996 4.877447 4.280219 4.644948 2.175244 2.764241 3.324425 1.104210 2.563806 3.973363 4.965188 6.402757 5.961042 4.771573 5.346522 3.641830 1.801174 0.000000 0.992701 2.307884 3.627420 3.663767 6.138476 7.516878 1.999222 2.517375 3.259855 3.909992 3.151108 3.904224 5.168137 7.243872 8.250297 9.454338 10.634747 2.435803 3.542145 4.113207 4.825454 5.766731 5.179917 0.000000 3.396148 1.001023 5.525262 2.091345 5.152225 6.484892 3.190020 1.986896 4.432319 3.819785 2.352304 4.557487 4.794712 6.027509 6.691855 7.769856 8.752516 3.643494 2.612538 4.961773 5.638688 5.781896 4.691931 2.853491 0.000000 2.070744 4.656533 0.997099 5.194145 6.106051 7.651303 2.456986 3.832415 1.987154 3.770727 4.149753 2.798097 4.957009 7.365160 8.459352 9.748574 10.983526 2.930349 4.489393 2.841526 3.104867 4.986980 5.382084 3.026728 5.283741 0.000000 7.837958 6.867663 7.920365 4.946374 2.476016 3.374377 7.020123 5.963799 6.656770 4.661305 4.980694 5.545708 3.969938 2.201410 1.094820 2.155705 2.830811 7.766529 5.552919 6.622997 5.768188 4.453609 4.410374 8.122619 6.500734 8.302373 0.000000 9.480896 8.719522 9.823977 6.222089 4.013101 2.611778 9.062667 8.020233 8.744447 6.307255 6.675618 7.388478 5.050342 2.643732 2.108169 1.100607 2.235705 9.988419 7.944644 9.000565 7.473439 5.326970 4.905301 9.687446 8.109034 9.994683 3.104124 0.000000 10.910036 9.572959 11.360819 7.427777 5.584730 4.945219 10.261437 9.014649 10.099677 7.859316 7.933532 8.938618 6.905586 4.517527 3.269792 2.158575 1.107622 11.025921 8.686143 10.159428 9.168615 7.370070 6.889070 11.014411 8.943931 11.622292 3.603373 2.595695 0.000000 10.306391 9.051994 10.447005 7.142292 4.925280 4.986012 9.472534 8.312412 9.169042 7.181732 7.380289 8.083928 6.387203 4.182168 2.709248 2.175639 1.102990 10.159627 7.821025 9.063880 8.260856 6.796185 6.655303 10.514454 8.582217 10.841849 2.540530 3.144527 1.793600 0.000000 11.249981 10.268044 11.300281 8.076809 5.581345 4.948266 10.559989 9.485171 10.137548 7.978672 8.364103 8.887295 6.910422 4.519126 3.270459 2.158934 1.107674 11.351660 9.127455 10.130509 8.908871 7.124358 7.062027 11.504492 9.749899 11.652765 3.603729 2.596722 1.772289 1.794007 0.000000 C11H14O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1140999999999 AuxInfo=1/0/N:17,16,15,12,13,10,9,14,11,7,8,3,6,4,1,2,5/CRV:2.3,3.3,4.3,6.3,8.3,9.3,13.1,14.1/rA:31OOOO1OO1CCCC3C3C3CC3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;;s4s8s10;s9s10;s5s10;s5s6;s14;s15;s16;s7;s8;s9;s12;s13;s13;s1;s2;s3;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9752950 0.1882319 0.1742357 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= 8515 NPrTT= 43764 LenC2= 7292 LenP2D= 23700. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.22D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 188 188 189 189 189 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -877.467139878644 -877.556846029891 -0.089706151247 -877.616709854592 -0.059863824702 -876.914237041053 0.702472813540 -877.752154901222 -0.837917860169 -877.772707936420 -0.020553035199 -877.807560078240 -0.034852141820 -877.808865605175 -0.001305526935 -877.809136674136 -0.000271068961 -877.809174050286 -0.000037376150 -877.809179811806 -0.000005761521 -877.809036931732 0.000142880074 -877.809036979923 -0.000000048190 -877.809037057230 -0.000000077307 -877.809037157945 -0.000000100716 -877.809037175819 -0.000000017873 -877.809037176902 -0.000000001083 -877.809037176903 -0.000000000001 -877.809037176931 -0.000000000028 -877.809037176949 -0.000000000018 -877.809037177 20 8.738157492373e+02 -4.459805334706e+03 1.506298817518e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198154075. IVT= 139324 IEndB= 139324 NGot= 2818572288 MDV= 2624358414 LenX= 2624358414 LenY= 2624318769 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= 19701 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 2818571776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198024023. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.93D-15 1.04D-09 XBig12= 3.32D+02 9.74D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.93D-15 1.04D-09 XBig12= 8.87D+01 2.44D+00. 93 vectors produced by pass 2 Test12= 8.93D-15 1.04D-09 XBig12= 2.43D-01 5.25D-02. 93 vectors produced by pass 3 Test12= 8.93D-15 1.04D-09 XBig12= 1.78D-04 1.37D-03. 70 vectors produced by pass 4 Test12= 8.93D-15 1.04D-09 XBig12= 2.08D-08 2.04D-05. 5 vectors produced by pass 5 Test12= 8.93D-15 1.04D-09 XBig12= 2.04D-12 1.45D-07. 3 vectors produced by pass 6 Test12= 8.93D-15 1.04D-09 XBig12= 7.42D-16 3.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 450 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.931 21.765 123.899 6.231 3.162 110.877 315.157 66.460 235.528 38.740 26.433 220.251 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1271.200S 2017-08-26T19:35:38.000+02:00 -18.80787 -18.78758 -18.78417 -18.78254 -18.77124 -18.75847 -10.02775 -10.01396 -9.98448 -9.98332 -9.98240 -9.96718 -9.95051 -9.94925 -9.93357 -9.92001 -9.90910 -1.00405 -0.98991 -0.96642 -0.94513 -0.93089 -0.92818 -0.78697 -0.74313 -0.72247 -0.68042 -0.66671 -0.63751 -0.58141 -0.57241 -0.54854 -0.51638 -0.49395 -0.48274 -0.47395 -0.46458 -0.45959 -0.44849 -0.43036 -0.41999 -0.41429 -0.40150 -0.39882 -0.38413 -0.38357 -0.37299 -0.37111 -0.36175 -0.35855 -0.34961 -0.32849 -0.31580 -0.31432 -0.31089 -0.29510 -0.27407 -0.25880 -0.25745 -0.24535 -0.24371 -0.23895 -0.23097 -0.22909 -0.12204 -0.08655 -0.03319 0.01301 0.02524 0.05328 0.06999 0.07625 0.08885 0.09425 0.09982 0.10735 0.11276 0.11762 0.11895 0.12317 0.13170 0.13636 0.14010 0.14950 0.15221 0.15929 0.16369 0.16920 0.18624 0.19951 0.20336 0.21315 0.22709 0.23219 0.24023 0.24284 0.24716 0.26093 0.27622 0.28148 0.28434 0.29898 0.30046 0.31123 0.32108 0.33248 0.33505 0.34115 0.34654 0.35663 0.36184 0.37292 0.38360 0.39169 0.39634 0.40946 0.42190 0.42575 0.43921 0.45039 0.45376 0.46450 0.47704 0.49565 0.50253 0.51280 0.52538 0.54710 0.56813 0.57771 0.58630 0.61563 0.63210 0.64663 0.65796 0.67268 0.72910 0.73666 0.74554 0.75807 0.78499 0.78667 0.79742 0.80775 0.81896 0.83770 0.84830 0.85417 0.87103 0.88234 0.90225 0.90720 0.91585 0.93671 0.95146 0.95612 0.97971 1.01167 1.01722 1.02815 1.04015 1.04373 1.05015 1.06813 1.09734 1.11026 1.13159 1.16714 1.18237 1.23929 1.24867 1.28185 1.30309 1.34730 1.37949 1.63907 1.65306 1.66096 1.73378 1.74594 1.76562 22.30758 22.32898 22.48494 22.50280 22.55464 22.58223 22.59292 22.59718 22.60312 22.69291 22.70868 41.47989 41.50198 41.50451 41.50740 41.52694 41.55148 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O O O O C C C C C C C C C C C H H H H H H H H H H H H H H -0.490855 -0.465465 -0.440343 -0.220400 -0.285843 -0.256333 -0.155376 -0.193368 -0.097438 0.354072 0.030711 -0.346216 -0.418870 0.271150 -0.334731 -0.066900 -0.732036 0.254606 0.243585 0.243877 0.260723 0.230376 0.268171 0.379802 0.377200 0.377059 0.255451 0.252697 0.237103 0.231883 0.235707 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O O O C C C C C C C C C C C -0.111054 -0.088266 -0.063284 -0.220400 -0.285843 -0.256333 0.099230 0.050218 0.146439 0.354072 0.030711 -0.085493 0.079677 0.271150 -0.079280 0.185797 -0.027342 0.00000 6.34734967e-01 1.40323960e-01 -1.11544541e+00 2.03931467e+02 2.17654574e+01 1.23899084e+02 6.23055599e+00 3.16216121e+00 1.10876691e+02 -5.0550 -0.0002 0.0002 0.0011 2.4436 8.3838 14.3489 27.7268 40.0131 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.9686 27.6783 40.0112 75.8631 87.4053 102.1040 124.6453 147.3650 162.8780 200.6615 205.0958 226.8191 230.3887 258.8998 269.2058 304.1563 342.6921 368.7215 388.6378 399.7146 425.5074 447.0019 483.0435 517.0509 550.2700 559.6533 584.5724 618.1100 658.6121 680.3712 715.2895 769.5880 820.1334 841.6846 862.4955 874.5195 890.0501 912.1999 949.5252 967.0829 980.7280 990.3313 997.4054 1001.4128 1053.8418 1059.2648 1090.4996 1094.6627 1116.2301 1146.8463 1151.8670 1201.9056 1206.6585 1229.4987 1238.5672 1274.0153 1291.2478 1297.4888 1305.4685 1323.0254 1350.8599 1359.1431 1370.8309 1378.9550 1388.8189 1394.3194 1456.3330 1461.8859 1464.5299 1583.8733 1623.8040 1644.6281 1667.9321 2947.1300 2970.8014 3000.9174 3014.1639 3019.0184 3043.3557 3085.9144 3087.0137 3110.7888 3125.0720 3155.6848 3407.1720 3481.9627 3540.7028 5.6861 5.1452 5.2558 5.5026 3.0433 7.5155 4.6479 1.9295 4.5778 4.9102 1.6999 4.5393 4.8999 4.0512 3.0673 3.3961 4.9886 4.9829 4.2694 5.8285 1.4895 2.9799 4.5536 1.1647 1.5392 2.7626 3.0727 5.2870 3.4323 3.6164 6.3699 3.8660 4.8682 1.8737 3.2530 5.5261 2.4383 2.1306 2.7376 2.9063 4.3046 1.0819 5.2221 2.1210 1.5997 2.3119 3.0388 2.2691 2.2234 1.4626 2.1387 1.1120 1.2597 1.4088 1.2535 1.2126 1.4112 1.3834 1.4603 1.4996 1.4631 1.7397 1.6479 1.3475 2.0946 1.2316 1.0472 1.0913 1.0720 10.6147 11.3709 8.3188 5.7348 1.0809 1.0374 1.0835 1.0858 1.0572 1.0956 1.1073 1.0966 1.0938 1.0919 1.0923 1.0642 1.0652 1.0652 0.0006 0.0023 0.0050 0.0187 0.0137 0.0462 0.0425 0.0247 0.0716 0.1165 0.0421 0.1376 0.1532 0.1600 0.1310 0.1851 0.3452 0.3991 0.3799 0.5487 0.1589 0.3508 0.6260 0.1835 0.2746 0.5098 0.6186 1.1901 0.8772 0.9863 1.9202 1.3491 1.9293 0.7821 1.4258 2.4900 1.1381 1.0446 1.4542 1.6015 2.4394 0.6252 3.0608 1.2532 1.0467 1.5284 2.1291 1.6020 1.6322 1.1334 1.6719 0.9464 1.0806 1.2548 1.1329 1.1596 1.3863 1.3722 1.4663 1.5466 1.5730 1.8935 1.8245 1.5097 2.3804 1.4107 1.3086 1.3741 1.3547 15.6891 17.6650 13.2570 9.3999 5.5316 5.3942 5.7491 5.8120 5.6772 5.9788 6.2129 6.1571 6.2361 6.2829 6.4086 7.2786 7.6087 7.8677 0.0281 1.0411 0.5867 4.2959 2.0043 2.5637 4.8612 0.1686 1.3951 8.2155 0.8753 4.0069 10.7493 18.7866 7.0300 18.7926 42.9107 13.4637 7.2728 4.8852 95.0580 64.5366 37.6107 142.8413 46.5882 26.1354 30.1721 7.4663 11.2889 20.3053 14.4215 18.7108 7.3714 2.1640 61.3348 10.2241 19.8014 3.3133 51.3043 177.3547 69.2747 56.2360 32.1499 88.1910 0.1432 92.6504 81.6867 133.0432 19.5971 99.4085 128.9207 13.0390 5.5567 14.6620 66.2048 38.2362 99.2989 18.6614 3.9290 32.8218 7.4396 67.3901 8.8564 77.8154 19.0869 15.2177 16.6377 23.7569 40.2532 128.8170 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