Gaussian 09 GINC-KIMIK2075 CBGUSER 000297202 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 140.0951 0 1 AuxInfo=1/0/N:11,10,6,8,5,7,3,4,9,2,1/CRV:4.3,6.3,9.3,10.1/rA:25OO1CCCCC3C3C3CCHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s6s7;s1s2s4;s1;s10;s4;s3;s3;s5;s5;s6;s6;s7;s8;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3155.inp" -scrdir="/scratch/" chk=000297202.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 000297202 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 16 16 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 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 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 (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 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 10 10 10 11 11 11 9 10 9 4 5 13 14 7 9 12 6 15 16 8 17 18 8 19 20 11 21 22 23 24 25 1.3771 1.4687 1.2077 1.541 1.5334 1.1061 1.1075 1.5068 1.5226 1.1232 1.5356 1.113 1.1041 1.4996 1.1092 1.1107 1.3368 1.0887 1.0907 1.5137 1.1035 1.1034 1.0962 1.0986 1.0987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 4 4 4 5 5 13 3 3 3 7 7 9 3 3 3 6 6 15 5 5 5 8 8 17 4 4 8 6 6 7 1 1 2 1 1 1 11 11 21 10 10 10 23 23 24 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 10 5 13 14 13 14 14 7 9 12 9 12 12 6 15 16 15 16 16 8 17 18 17 18 18 8 19 19 7 20 20 2 4 4 11 21 22 21 22 22 23 24 25 24 25 25 117.2773 110.8961 110.4538 108.7681 110.2457 110.0249 106.3391 112.5262 109.9173 109.0279 107.9481 108.8133 108.5232 110.9441 109.0031 110.4273 109.5668 110.385 106.3977 112.5158 109.5403 110.0683 109.9097 108.7427 105.8445 123.0869 114.6908 122.2222 123.7343 114.9828 121.2783 121.2914 107.9459 130.7609 104.0517 107.6537 107.607 113.6069 113.6155 109.8099 111.2538 111.3723 111.3436 108.043 108.0341 106.5913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 9 9 9 5 5 5 13 13 13 14 14 14 4 4 4 13 13 13 14 14 14 3 3 9 9 12 12 3 3 7 7 12 12 3 3 3 15 15 15 16 16 16 5 5 17 17 18 18 4 4 19 19 1 1 1 21 21 21 22 22 22 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 2 4 11 21 22 7 9 12 7 9 12 7 9 12 6 15 16 6 15 16 6 15 16 8 19 8 19 8 19 1 2 1 2 1 2 8 17 18 8 17 18 8 17 18 7 20 7 20 7 20 6 20 6 20 23 24 25 23 24 25 23 24 25 -1.3893 179.0498 -179.5125 -58.6576 59.645 -43.7934 76.5454 -164.613 -166.3224 -45.9836 72.858 77.328 -162.3333 -43.4916 59.3809 -61.355 -177.8982 -177.9694 61.2947 -55.2486 -60.9966 178.2675 61.7242 14.8634 -165.2613 -106.6039 73.2714 135.806 -44.3187 136.7079 -42.7968 -100.2202 80.2751 17.5567 -161.948 -44.197 -166.7645 77.2531 76.2049 -46.3625 -162.3449 -166.9423 70.4903 -45.4922 15.2307 -165.5397 137.5899 -43.1805 -106.9718 72.2578 -0.2469 -179.4298 179.887 0.7041 179.9189 -59.4779 59.3465 63.1398 -176.257 -57.4325 -63.3537 57.2495 176.0739 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 150 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 25 25 25 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= 4465 NPrTT= 22428 LenC2= 4234 LenP2D= 14727. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 2.26D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00148 0.00490 0.00542 0.00585 0.00782 0.01223 0.01344 0.01793 0.02030 0.03032 0.03113 0.04091 0.04360 0.04448 0.04709 0.04977 0.05427 0.05507 0.05564 0.05668 0.05814 0.05856 0.06778 0.07628 0.08029 0.08115 0.09409 0.10238 0.11118 0.12086 0.13500 0.14128 0.14756 0.15990 0.16007 0.16019 0.16092 0.17414 0.19078 0.21612 0.21878 0.24030 0.25243 0.26296 0.28001 0.28128 0.28207 0.29030 0.30890 0.31301 0.31543 0.32191 0.32522 0.32682 0.32878 0.32915 0.33192 0.33256 0.33303 0.33480 0.33830 0.34044 0.34553 0.34899 0.34923 0.37415 0.48548 0.55638 0.83466 RFO step: Lambda=-5.15308251D-07. 1 2 0.00114378 0.00000069 0.00000061 0.00000050 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 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 2.64219 2.82780 2.36709 2.92503 2.92126 2.08817 2.09360 2.89288 2.90260 2.09562 2.92180 2.08911 2.09058 2.86755 2.09445 2.10041 2.56790 2.07282 2.07789 2.88196 2.08840 2.08858 2.08889 2.08549 2.08532 2.02525 1.95009 1.91588 1.88830 1.91952 1.90957 1.87883 1.95625 1.95320 1.91963 1.90807 1.87700 1.84489 1.93944 1.89567 1.91950 1.91768 1.91987 1.87025 1.95496 1.92309 1.92406 1.91083 1.90352 1.84401 2.14679 2.02951 2.10688 2.16187 2.04709 2.07422 2.14300 1.92640 2.21378 1.86433 1.88986 1.88979 1.96609 1.96514 1.88596 1.91629 1.93692 1.93596 1.89078 1.89103 1.89163 -0.03021 3.10748 -3.10881 -0.98703 1.05378 -0.74317 1.40774 -2.83035 -2.87749 -0.72658 1.31852 1.35998 -2.77229 -0.72719 1.04669 -1.06474 -3.10641 -3.10426 1.06750 -0.97417 -1.04399 3.12776 1.08609 0.21476 -2.92138 -1.96136 1.18569 2.32672 -0.80942 2.94956 -0.19614 -1.15573 1.98176 0.86003 -2.28566 -0.77577 -2.90739 1.34721 1.32267 -0.80896 -2.83754 -2.90564 1.24592 -0.78267 0.25254 -2.89176 2.39115 -0.75315 -1.88219 1.25670 0.03498 -3.10386 -3.11230 0.03204 -3.14114 -1.05131 1.05253 1.06924 -3.12413 -1.02028 -1.06896 1.02087 3.12471 0.00001 0.00002 -0.00021 0.00001 0.00000 -0.00005 0.00003 -0.00029 -0.00019 0.00007 0.00001 0.00000 -0.00003 -0.00006 -0.00001 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 0.00000 -0.00007 -0.00004 0.00020 -0.00004 -0.00001 0.00001 0.00003 0.00002 -0.00001 0.00002 0.00005 -0.00003 -0.00006 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00004 0.00003 -0.00001 0.00000 0.00002 0.00000 0.00006 0.00002 -0.00008 0.00000 0.00000 0.00000 0.00003 -0.00013 0.00009 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00000 -0.00001 -0.00003 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00023 0.00014 -0.00012 -0.00018 0.00007 0.00000 0.00001 -0.00001 -0.00046 0.00006 0.00007 -0.00001 -0.00003 -0.00016 0.00003 -0.00004 -0.00006 -0.00005 -0.00004 -0.00008 -0.00004 -0.00004 -0.00001 -0.00008 -0.00006 0.00042 0.00013 0.00005 0.00011 -0.00015 -0.00001 -0.00013 -0.00005 0.00051 0.00000 -0.00068 -0.00020 0.00040 0.00014 -0.00012 -0.00002 -0.00001 0.00002 -0.00001 0.00003 -0.00013 0.00005 -0.00005 0.00014 -0.00005 0.00007 -0.00007 0.00000 0.00006 -0.00006 0.00000 -0.00002 -0.00017 0.00019 -0.00005 -0.00010 -0.00008 0.00008 0.00003 0.00010 0.00020 -0.00007 0.00004 -0.00005 -0.00006 -0.00007 -0.00068 -0.00067 -0.00028 -0.00026 -0.00024 0.00010 -0.00044 0.00038 0.00017 -0.00037 0.00045 0.00023 -0.00030 0.00052 -0.00036 -0.00035 -0.00025 -0.00031 -0.00030 -0.00021 -0.00056 -0.00055 -0.00046 0.00005 0.00009 -0.00009 -0.00004 -0.00011 -0.00006 0.00010 0.00012 -0.00009 -0.00007 -0.00044 -0.00043 0.00052 0.00066 0.00076 0.00045 0.00059 0.00069 0.00045 0.00058 0.00069 -0.00038 -0.00031 -0.00056 -0.00049 -0.00057 -0.00049 0.00010 0.00003 0.00005 -0.00002 0.00020 0.00023 0.00012 0.00031 0.00033 0.00023 0.00009 0.00011 0.00001 0.00019 -0.00014 -0.00017 0.00009 -0.00006 -0.00013 0.00009 -0.00079 -0.00016 0.00013 0.00001 0.00005 -0.00004 0.00001 -0.00006 0.00002 -0.00001 0.00002 -0.00005 0.00001 -0.00004 0.00002 -0.00001 -0.00011 -0.00004 0.00037 -0.00035 -0.00024 -0.00006 0.00041 0.00014 0.00011 0.00006 -0.00014 -0.00018 0.00019 0.00019 -0.00011 -0.00026 0.00021 0.00000 -0.00001 0.00010 -0.00003 -0.00017 0.00038 -0.00026 0.00010 -0.00014 0.00009 0.00010 0.00022 -0.00032 -0.00013 0.00003 0.00010 0.00024 -0.00042 0.00018 -0.00006 0.00035 -0.00001 -0.00005 -0.00016 -0.00005 -0.00012 -0.00002 -0.00004 0.00006 0.00003 0.00008 0.00070 0.00043 -0.00009 0.00002 0.00014 -0.00038 -0.00019 -0.00054 -0.00050 -0.00030 -0.00065 -0.00047 -0.00027 -0.00062 0.00072 0.00076 0.00067 0.00047 0.00050 0.00041 0.00093 0.00096 0.00088 -0.00007 -0.00038 -0.00007 -0.00038 -0.00013 -0.00044 0.00005 -0.00023 0.00017 -0.00011 0.00043 0.00014 -0.00071 -0.00100 -0.00119 -0.00062 -0.00090 -0.00109 -0.00060 -0.00088 -0.00107 0.00024 0.00072 0.00069 0.00116 0.00078 0.00126 0.00017 -0.00031 0.00049 0.00001 0.00025 0.00025 0.00031 -0.00011 -0.00012 -0.00005 0.00011 0.00010 0.00017 -0.00003 0.00000 -0.00029 -0.00009 0.00000 -0.00012 0.00010 -0.00080 -0.00063 0.00019 0.00008 0.00004 -0.00008 -0.00015 -0.00003 -0.00002 -0.00007 -0.00004 -0.00009 -0.00007 -0.00007 -0.00002 -0.00001 -0.00018 -0.00010 0.00080 -0.00022 -0.00019 0.00005 0.00026 0.00012 -0.00001 0.00002 0.00037 -0.00018 -0.00048 -0.00001 0.00029 -0.00012 0.00009 -0.00003 -0.00002 0.00012 -0.00004 -0.00015 0.00026 -0.00021 0.00005 0.00001 0.00005 0.00017 0.00016 -0.00032 -0.00007 -0.00003 0.00010 0.00022 -0.00059 0.00037 -0.00010 0.00025 -0.00009 0.00003 -0.00013 0.00006 0.00008 -0.00009 0.00000 0.00002 -0.00003 0.00001 0.00002 -0.00024 -0.00036 -0.00025 -0.00010 -0.00028 -0.00062 -0.00015 -0.00032 -0.00067 -0.00020 -0.00023 -0.00058 -0.00011 0.00037 0.00041 0.00042 0.00015 0.00020 0.00020 0.00037 0.00041 0.00042 -0.00002 -0.00028 -0.00016 -0.00042 -0.00024 -0.00050 0.00016 -0.00012 0.00008 -0.00019 -0.00001 -0.00029 -0.00019 -0.00034 -0.00042 -0.00016 -0.00031 -0.00040 -0.00015 -0.00030 -0.00039 -0.00014 0.00041 0.00013 0.00068 0.00021 0.00077 0.00027 -0.00029 0.00055 -0.00001 0.00045 0.00047 0.00043 0.00020 0.00022 0.00018 0.00020 0.00022 0.00017 2.64216 2.82779 2.36680 2.92493 2.92126 2.08805 2.09369 2.89208 2.90198 2.09581 2.92188 2.08915 2.09050 2.86740 2.09442 2.10039 2.56783 2.07278 2.07780 2.88189 2.08833 2.08855 2.08887 2.08531 2.08522 2.02604 1.94987 1.91569 1.88835 1.91978 1.90970 1.87882 1.95627 1.95357 1.91945 1.90759 1.87699 1.84517 1.93932 1.89576 1.91948 1.91766 1.91999 1.87021 1.95481 1.92334 1.92386 1.91088 1.90352 1.84406 2.14696 2.02966 2.10655 2.16180 2.04707 2.07432 2.14322 1.92580 2.21415 1.86422 1.89010 1.88969 1.96612 1.96501 1.88602 1.91637 1.93683 1.93595 1.89080 1.89100 1.89164 -0.03019 3.10724 -3.10917 -0.98728 1.05368 -0.74345 1.40711 -2.83050 -2.87781 -0.72725 1.31833 1.35975 -2.77287 -0.72729 1.04706 -1.06433 -3.10599 -3.10411 1.06769 -0.97397 -1.04363 3.12817 1.08651 0.21473 -2.92166 -1.96152 1.18527 2.32648 -0.80992 2.94972 -0.19625 -1.15564 1.98158 0.86002 -2.28595 -0.77595 -2.90773 1.34678 1.32251 -0.80927 -2.83794 -2.90579 1.24562 -0.78306 0.25240 -2.89135 2.39128 -0.75247 -1.88197 1.25746 0.03526 -3.10415 -3.11175 0.03203 -3.14069 -1.05084 1.05296 1.06943 -3.12391 -1.02011 -1.06876 1.02108 3.12488 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000294 0.000047 0.003821 0.001144 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.040447e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 10 10 10 11 11 11 9 10 9 4 5 13 14 7 9 12 6 15 16 8 17 18 8 19 20 11 21 22 23 24 25 1.3982 1.4964 1.2526 1.5479 1.5459 1.105 1.1079 1.5308 1.536 1.109 1.5462 1.1055 1.1063 1.5174 1.1083 1.1115 1.3589 1.0969 1.0996 1.5251 1.1051 1.1052 1.1054 1.1036 1.1035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0002|-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 = -0.0001|-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 9 4 4 4 5 5 13 3 3 3 7 7 9 3 3 3 6 6 15 5 5 5 8 8 17 4 4 8 6 6 7 1 1 2 1 1 1 11 11 21 10 10 10 23 23 24 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 10 5 13 14 13 14 14 7 9 12 9 12 12 6 15 16 15 16 16 8 17 18 17 18 18 8 19 19 7 20 20 2 4 4 11 21 22 21 22 22 23 24 25 24 25 25 116.038 111.732 109.772 108.1915 109.9802 109.4105 107.6492 112.085 111.91 109.9865 109.3246 107.5442 105.7042 111.1217 108.6138 109.9795 109.8749 110.0004 107.1574 112.011 110.1848 110.2407 109.4824 109.0635 105.6542 123.002 116.2821 120.7152 123.866 117.2898 118.844 122.7847 110.3744 126.8404 106.8181 108.2808 108.2768 112.6488 112.5942 108.0577 109.7953 110.9771 110.9221 108.3338 108.3478 108.3824 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 10 9 9 9 5 5 5 13 13 13 14 14 14 4 4 4 13 13 13 14 14 14 3 3 9 9 12 12 3 3 7 7 12 12 3 3 3 15 15 15 16 16 16 5 5 17 17 18 18 4 4 19 19 1 1 1 21 21 21 22 22 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 9 9 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 2 4 11 21 22 7 9 12 7 9 12 7 9 12 6 15 16 6 15 16 6 15 16 8 19 8 19 8 19 1 2 1 2 1 2 8 17 18 8 17 18 8 17 18 7 20 7 20 7 20 6 20 6 20 23 24 25 23 24 25 23 24 -1.7308 178.0455 -178.1216 -56.5528 60.3769 -42.5807 80.6574 -162.1669 -164.8681 -41.63 75.5458 77.9214 -158.8406 -41.6648 59.9709 -61.0049 -177.984 -177.8611 61.1631 -55.816 -59.8165 179.2076 62.2286 12.3047 -167.3827 -112.3778 67.9349 133.3112 -46.3761 168.9973 -11.2377 -66.2182 113.5467 49.2762 -130.9588 -44.4481 -166.5813 77.1893 75.7834 -46.3498 -162.5792 -166.481 71.3857 -44.8437 14.4694 -165.6858 137.0029 -43.1523 -107.8414 72.0034 2.0044 -177.8381 -178.3217 1.8358 -179.9739 -60.2359 60.3054 61.2627 -178.9993 -58.458 -61.2467 58.4914 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 140.0951 AuxInfo=1/0/N:11,10,6,8,5,7,3,4,9,2,1/CRV:4.3,6.3,9.3,10.1/rA:25OO1CCCCC3C3C3CCHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s6s7;s1s2s4;s1;s10;s4;s3;s3;s5;s5;s6;s6;s7;s8;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.254453 0.000000 3.562128 3.005708 0.000000 2.346700 2.485589 1.540961 0.000000 4.464453 3.147916 1.533392 2.532079 0.000000 5.088698 3.988498 2.528376 2.992173 1.535584 0.000000 3.201852 3.186188 2.534565 1.506783 2.865982 2.502451 0.000000 4.398153 3.803319 2.861823 2.501299 2.523980 1.499606 1.336765 0.000000 1.377109 1.207689 2.508307 1.522637 3.153019 3.860025 2.450063 3.406013 0.000000 1.468701 2.691538 4.814497 3.732404 5.540871 6.242459 4.481236 5.589628 2.430510 0.000000 2.351138 4.151760 5.857727 4.662488 6.786479 7.408456 5.362211 6.599079 3.651909 1.513678 0.000000 2.344672 3.307836 2.182846 1.123228 3.483604 3.899844 2.150262 3.293323 2.160262 3.806005 4.395808 0.000000 3.577937 3.006202 1.106080 2.188425 2.179114 3.490668 3.476769 3.917781 2.654324 4.660563 5.703205 2.610336 0.000000 4.308372 4.082282 1.107504 2.167786 2.177363 2.784159 2.918871 3.139965 3.441907 5.659602 6.539232 2.394770 1.771782 0.000000 4.196709 2.417687 2.168315 2.776255 1.113025 2.177532 3.138859 2.913651 2.822362 5.036206 6.411179 3.842304 2.515394 3.091144 0.000000 5.388795 3.988738 2.179959 3.494723 1.104132 2.181351 3.921762 3.464945 4.097329 6.418205 7.675419 4.329979 2.494063 2.532601 1.775328 0.000000 5.789087 4.378153 3.476117 3.907236 2.174318 1.109179 3.301242 2.147546 4.507906 6.794127 8.050678 4.895174 4.322763 3.836225 2.423804 2.586635 0.000000 5.860000 4.967985 2.924956 3.592750 2.182246 1.110708 3.127114 2.133749 4.706921 7.114264 8.192244 4.296243 3.888612 2.749589 3.084664 2.437578 1.771065 0.000000 3.177695 3.694679 3.498567 2.196845 3.946529 3.501938 1.088694 2.127009 2.856651 4.372519 5.021442 2.450289 4.353493 3.814455 4.127294 5.009016 4.204756 4.066408 0.000000 5.198784 4.663269 3.943806 3.499302 3.492753 2.195442 2.119075 1.090679 4.313906 6.318625 7.262783 4.190241 5.007018 4.128762 3.817939 4.345677 2.455084 2.611336 2.483588 0.000000 2.087541 2.650490 5.187382 4.055540 5.648984 6.190696 4.491106 5.470426 2.681717 1.103509 2.201539 4.341704 5.178389 6.102978 5.014424 6.579213 6.590422 7.151675 4.321513 6.072153 0.000000 2.086884 2.646068 4.844658 4.069137 5.530869 6.463030 5.039942 6.051926 2.688046 1.103437 2.201587 4.219801 4.459048 5.747664 4.946717 6.272770 6.983074 7.338513 5.132861 6.877439 1.805722 0.000000 3.335736 4.843510 6.827686 5.678644 7.678171 8.335695 6.351874 7.547473 4.543664 2.167003 1.096211 5.473474 6.608796 7.560722 7.202218 8.545528 8.908453 9.168481 5.998760 8.180793 2.582473 2.583890 0.000000 2.598435 4.557362 5.791679 4.721149 6.906363 7.629591 5.620796 6.900952 3.914692 2.170318 1.098633 4.250155 5.523528 6.355199 6.655446 7.720081 8.376903 8.313612 5.351427 7.645990 3.111958 2.549677 1.776151 0.000000 2.596944 4.558801 6.072121 4.707254 6.997053 7.403810 5.144298 6.407506 3.908675 2.170035 1.098730 4.365466 6.103191 6.668055 6.703133 7.963160 8.058644 8.150822 4.596667 6.946592 2.550293 3.111722 1.776130 1.761693 0.000000 2.7023413 0.5695662 0.5388846 -9.89463 -9.89400 -9.89199 -9.89034 -9.88967 -9.88039 -1.02280 -0.93936 -0.76596 -0.71112 -0.67942 -0.67032 -0.59685 -0.55435 -0.54014 -0.50425 -0.47334 -0.44450 -0.43905 -0.42197 -0.39497 -0.39032 -0.38782 -0.36471 -0.35607 -0.35025 -0.34470 -0.33522 -0.32981 -0.31420 -0.30055 -0.28593 -0.27120 -0.26450 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0.00397 -0.00002 -0.00160 0.00060 -0.00181 0.00178 -0.00263 0.00048 0.01835 -0.02475 -0.00306 0.01230 0.01225 0.01287 -0.03780 0.02121 -0.03933 0.00909 0.02501 0.04602 -0.01886 -0.09110 -0.02075 -0.06581 -0.02693 -0.13075 0.04764 0.01243 -0.01878 -0.00401 -0.07020 -0.00792 -0.00791 0.04734 -0.05122 0.13214 -0.74698 0.16360 -0.30949 0.24761 -0.01420 0.20962 0.33602 -0.12125 -1.36889 0.35801 -0.29041 0.22757 0.13672 1.07758 0.79635 0.61758 -0.74777 -0.40463 -0.08822 -0.15672 -0.23935 -0.09047 -0.01863 0.06252 -0.08186 -0.09633 -0.36212 0.13871 -0.44661 0.16097 0.05947 -0.18817 -0.06123 0.01291 -0.01406 -0.09536 -0.07363 0.28225 0.41904 0.24919 0.37816 -0.60113 -0.31989 -0.23261 -0.33130 0.05440 0.18268 0.24066 0.00870 -0.03793 -0.02981 0.05544 -0.21812 -0.11661 -0.23365 -0.30779 -0.47155 0.86014 -0.13833 0.04759 -0.82000 -1.02503 -0.25129 0.44967 -0.02344 0.16727 -1.64475 -1.20782 -0.70606 -0.60073 0.26289 0.03254 0.07789 -0.06658 -0.02279 0.13655 -0.12532 0.06128 0.04869 0.09182 -0.00124 0.05709 -0.02032 -0.03190 -0.09165 -0.00224 -0.12765 -0.06107 -0.00644 0.02307 -0.00816 -0.00226 -0.00129 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|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 1.13238 0.85927 0.95166 0.88313 0.99367 1.24438 1.19711 0.14192 0.46141 0.39230 1.13244 0.85923 0.97354 0.82638 1.30266 1.03248 1.08192 0.43652 0.37031 0.18889 1.17427 0.81425 0.72171 0.64573 0.88489 0.87987 0.90070 0.13532 0.15889 0.14752 1.17424 0.81405 0.72333 0.64458 0.88618 0.88274 0.88894 0.06929 0.01954 0.13355 1.17425 0.81428 0.72038 0.63627 0.88979 0.88564 0.89532 0.13281 0.13425 0.15453 1.17425 0.81425 0.72587 0.63149 0.89750 0.88098 0.90387 0.16142 0.07230 0.17523 1.17438 0.81410 0.74806 0.50810 0.91234 0.87829 0.82175 0.06117 0.07406 0.22634 1.17443 0.81415 0.75358 0.50190 0.90710 0.90214 0.78762 0.05365 0.11050 0.17792 1.17459 0.81385 0.80810 0.23339 0.84808 0.72849 0.88985 0.04408 0.17041 0.06030 1.17441 0.81423 0.75171 0.59280 0.74842 0.97011 0.87295 0.03114 0.19454 0.08462 1.17420 0.81434 0.72735 0.67374 0.89634 0.93614 0.89981 0.16045 0.22774 0.17266 0.50458 0.24714 0.51449 0.27283 0.51424 0.26916 0.50710 0.23491 0.51641 0.28112 0.51184 0.27165 0.50980 0.27951 0.51925 0.25094 0.51957 0.27135 0.51411 0.26083 0.51407 0.26172 0.51132 0.27723 0.51073 0.25858 0.51066 0.25862 0.5890 0.0366 1.2082 1.3447 -55.7152 -63.9876 -71.3241 -0.7245 -0.3008 0.3383 7.9604 -0.3119 -7.6485 -0.7245 -0.3008 0.3383 12.5183 -34.6109 13.7735 -4.6236 -14.6448 -7.6207 -3.7744 -12.1163 3.6733 -0.4742 -2161.8824 -358.5214 -328.7953 54.4151 -29.1264 60.0467 29.1434 -1.4409 42.5225 -434.3595 -440.7871 -109.3466 15.6379 -6.7159 14.8288 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:11,10,6,8,5,7,3,4,9,2,1/CRV:4.3,6.3,9.3,10.1/rA:25OO1CCCCC3C3C3CCHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s6s7;s1s2s4;s1;s10;s4;s3;s3;s5;s5;s6;s6;s7;s8;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.328230 0.000000 3.773251 2.906763 0.000000 2.410311 2.497102 1.547857 0.000000 4.548338 3.290832 1.545864 2.560757 0.000000 5.012899 4.321727 2.550068 3.038695 1.546151 0.000000 2.945407 3.471779 2.553655 1.530846 2.888232 2.539153 0.000000 4.168524 4.203146 2.881187 2.540885 2.540049 1.517443 1.358875 0.000000 1.398189 1.252609 2.555280 1.535992 3.268455 3.996929 2.501797 3.518770 0.000000 1.496405 2.749059 5.004730 3.802359 5.624237 6.190056 4.305592 5.414860 2.455815 0.000000 2.426037 4.239010 6.195342 4.818116 6.891233 7.257281 5.073916 6.249295 3.726265 1.525068 0.000000 2.535330 3.200206 2.190669 1.108953 3.499118 3.915133 2.144001 3.295049 2.123944 3.979679 4.769748 0.000000 3.944081 2.680426 1.105013 2.184971 2.185890 3.507925 3.489636 3.934443 2.668511 4.985342 6.275825 2.630521 0.000000 4.520505 3.967472 1.107885 2.166564 2.180696 2.786298 2.931315 3.140843 3.467217 5.859914 6.925522 2.391760 1.786283 0.000000 4.246885 2.658685 2.168595 2.795468 1.105509 2.185162 3.144508 2.923230 2.955200 5.086979 6.438404 3.853678 2.511603 3.085070 0.000000 5.541023 4.046749 2.186834 3.517289 1.106288 2.187354 3.945672 3.481398 4.204307 6.565910 7.888925 4.341909 2.498561 2.532573 1.779773 0.000000 5.659903 4.811379 3.501166 3.954640 2.191252 1.108337 3.328956 2.157055 4.665052 6.684506 7.767819 4.911096 4.345117 3.841835 2.445474 2.606636 0.000000 5.823606 5.225054 2.947692 3.636883 2.194330 1.111488 3.171844 2.154017 4.826113 7.098386 8.115711 4.309119 3.907934 2.755223 3.091512 2.441859 1.768793 0.000000 2.793777 4.003025 3.539743 2.243591 3.975733 3.534967 1.096890 2.138306 2.893425 4.096023 4.545828 2.485306 4.391276 3.855028 4.135694 5.041120 4.220063 4.113492 0.000000 4.854086 5.131734 3.972891 3.530261 3.534081 2.245375 2.120675 1.099571 4.417293 6.030349 6.689973 4.174422 5.033268 4.139278 3.852348 4.394340 2.504974 2.666565 2.449869 0.000000 2.120852 2.674962 5.181886 4.103311 5.497868 6.018720 4.421528 5.326073 2.694836 1.105135 2.201180 4.541810 5.208660 6.139725 4.790569 6.429829 6.338541 7.020991 4.299989 5.880793 0.000000 2.120871 2.705433 5.132823 4.140584 5.859899 6.661821 4.958958 6.071797 2.722496 1.105228 2.200577 4.245024 4.872670 5.998778 5.309635 6.687766 7.197911 7.540173 4.900617 6.807196 1.788875 0.000000 3.398990 4.881427 7.117150 5.808308 7.743315 8.167524 6.090064 7.211765 4.588224 2.165537 1.105392 5.809684 7.113788 7.905180 7.187403 8.711829 8.604641 9.073837 5.588543 7.634349 2.550980 2.550124 0.000000 2.680531 4.671576 6.313304 4.921322 7.220381 7.615224 5.303338 6.582589 4.014838 2.179174 1.103594 4.621926 6.355458 6.916332 6.904340 8.195710 8.250103 8.373982 4.733956 7.061863 3.115452 2.549897 1.790882 0.000000 2.680252 4.653702 6.353323 4.890029 6.929636 7.059283 4.804412 5.901491 3.995951 2.178415 1.103504 4.896179 6.616698 7.039128 6.513304 7.986515 7.511701 7.909610 4.108825 6.173431 2.549581 3.114500 1.790967 1.789899 0.000000 2.3667731 0.5852397 0.5235859 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= 137 137 137 137 137 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4465 NPrTT= 22428 LenC2= 4230 LenP2D= 14666. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 2.39D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 137 137 137 137 137 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -500.856748865737 -500.863888843346 -0.007139977608 -501.044125189028 -0.180236345682 -500.997025703146 0.047099485882 -501.121992364956 -0.124966661810 -501.133557762632 -0.011565397675 -501.133876729876 -0.000318967245 -501.133900892110 -0.000024162234 -501.133903242828 -0.000002350718 -501.133822737137 0.000080505691 -501.133822764504 -0.000000027368 -501.133822891536 -0.000000127032 -501.133822962496 -0.000000070959 -501.133822975919 -0.000000013423 -501.133822976909 -0.000000000990 -501.133822976944 -0.000000000035 -501.133822976955 -0.000000000010 -501.133822977 17 4.991274259119e+02 -2.425650448394e+03 7.971202412176e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 402653184 MDV= 356577361 LenX= 356577361 LenY= 356557876 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.31738505e-01 1.43814778e-02 4.75353955e-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 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005797135 -0.001046676 0.018783515 -0.013644903 0.000456332 -0.068123746 -0.002258955 0.005823498 0.000949085 0.000833159 0.012399336 0.006803707 -0.000334858 0.002108881 -0.010459384 -0.007288212 0.004743219 -0.005860971 0.013919885 -0.000956364 0.009004376 -0.018045482 -0.006752578 -0.004972316 0.007941466 0.003245429 0.059713576 0.000949660 -0.000661728 -0.000044250 0.007404821 -0.001179628 0.002478295 -0.001005146 -0.003976134 -0.011534725 0.000961610 -0.000049251 0.000019975 -0.000767611 -0.001116394 0.000452546 -0.001913219 0.000940027 0.004643562 -0.001695272 0.001262362 0.000514491 -0.000361775 -0.000338929 0.001137119 -0.001202352 -0.000092004 -0.000021326 0.000826346 -0.006724589 0.002301053 0.000597652 -0.006372069 0.003327245 0.003365696 0.000172137 -0.003125932 0.002995330 -0.001367834 -0.003040057 0.004996022 -0.000924367 -0.003299321 -0.000390741 0.004201255 0.000077178 -0.001680257 -0.003793928 0.000276305 0.068123746 0.011807896 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -501.141160429175 -501.143017683018 -0.001857253843 -501.143024425788 -0.000006742771 -501.143025386873 -0.000000961084 -501.143026765356 -0.000001378483 -501.142928449720 0.000098315636 -501.142928533467 -0.000000083747 -501.142928506156 0.000000027311 -501.142928601355 -0.000000095199 -501.142928606179 -0.000000004824 -501.142928606401 -0.000000000221 -501.142928606437 -0.000000000036 -501.142928606439 -0.000000000003 -501.142928606 13 4.985999912620e+02 -2.409323125708e+03 7.893039861145e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 402653184 MDV= 356577361 LenX= 356577361 LenY= 356557876 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= 9591 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 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 -18.800154 -18.756333 -10.021958 -9.954441 -9.919200 -9.899034 -9.898433 -9.895467 -9.893767 -9.891019 -9.884185 -1.001600 -0.924359 -0.758689 -0.707156 -0.678240 -0.665752 -0.594957 -0.556174 -0.536786 -0.503044 -0.468553 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22.566412 22.615850 22.629701 22.660526 22.673682 22.724559 41.512847 41.552001 29.115623 29.117007 15.957052 15.959763 15.956732 15.955698 15.957755 15.956611 15.957874 15.957978 15.958198 2.484992 2.815139 1.399351 1.512599 1.483659 1.514301 1.572762 1.501605 1.365927 1.703284 1.345583 1.006594 1.123404 1.370702 1.925764 1.164633 1.332252 1.312119 1.238617 1.315058 1.227594 1.312595 1.213674 1.366706 1.963163 1.323568 1.395879 1.345595 2.238146 1.954415 1.620025 2.181918 1.519570 2.200026 1.244640 1.174599 1.100292 1.116666 1.115762 1.173027 1.318166 1.318074 1.095962 1.121652 1.080888 1.362099 1.426554 1.242640 1.264090 1.380951 1.659782 1.274635 1.326244 1.085271 1.842018 1.564937 1.204374 1.453533 1.270097 1.388237 1.599543 1.366396 1.338640 1.313347 1.458324 1.532661 1.995315 1.815186 1.636640 1.986935 1.470792 2.259759 1.779984 2.424430 2.522311 2.318931 2.027561 1.988040 2.525817 2.465768 2.254051 1.999881 2.210509 1.928309 2.286602 1.991330 2.296230 2.509569 2.669762 2.675114 2.874114 2.893325 2.960503 2.889727 2.982826 3.060535 3.111689 2.944694 2.843721 2.904918 2.492894 2.650620 2.643570 2.622013 2.654307 2.874657 2.754663 2.630496 2.826142 2.688575 2.876299 2.766199 2.930594 2.839166 5.067744 5.361159 57.404849 57.401782 57.404827 57.407949 57.384687 57.405366 57.388372 57.388171 57.383695 105.850138 105.840979 4.985999912620D+02 PT972.600S 2018-04-21T17:22:50.000+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 O O C C C C C C C C C H H H H H H H H H H H H H H -0.257235 -0.204348 -0.463138 -0.236448 -0.437514 -0.437161 -0.218597 -0.182991 0.228865 -0.234934 -0.682769 0.248284 0.212682 0.216601 0.257993 0.202477 0.216514 0.210689 0.229813 0.209080 0.225065 0.224209 0.211453 0.230694 0.230716 0.00000 -9.89903 -9.89843 -9.89547 -9.89377 -9.89102 -9.88418 -1.00160 -0.92436 -0.75869 -0.70716 -0.67824 -0.66575 -0.59496 -0.55617 -0.53679 -0.50304 -0.46855 -0.44340 -0.43391 -0.41880 -0.39758 -0.39215 -0.37869 -0.35968 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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 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 -18.80015 -18.75633 -10.02196 -9.95444 -9.91920 -9.89903 -9.89843 -9.89547 -9.89377 -9.89102 -9.88418 -1.00160 -0.92436 -0.75869 -0.70716 -0.67824 -0.66575 -0.59496 -0.55617 -0.53679 -0.50304 -0.46855 -0.44340 -0.43391 -0.41880 -0.39758 -0.39215 -0.37869 -0.35968 -0.35384 -0.35150 -0.34160 -0.33404 -0.33242 -0.31254 -0.29992 -0.28221 -0.27677 -0.26483 -0.25168 -0.23199 -0.20566 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-0.00192 -0.00129 -0.00218 0.00342 0.00303 0.00127 0.01772 -0.02527 -0.00810 0.01179 0.00869 0.01637 -0.03522 0.03271 0.03718 -0.01332 0.01807 -0.04239 -0.09475 0.03375 -0.02736 -0.02494 -0.07925 -0.12161 0.03824 0.02847 -0.01286 -0.01026 -0.06802 -0.01043 -0.00632 0.04188 -0.03201 0.16024 -0.65693 -0.38840 -0.28810 0.19489 -0.03493 0.16570 -0.28067 0.35642 -0.20395 1.52703 0.23465 -0.10583 0.05057 1.37349 0.16125 0.48645 0.59907 0.03407 -0.00739 0.04422 0.02516 0.07237 -0.26869 0.03577 0.06645 0.09535 -0.13197 -0.37570 0.31577 0.14722 -0.17225 -0.15525 0.05390 -0.02331 -0.12925 0.00993 0.02153 0.31024 0.10906 0.35502 0.53143 0.43716 -0.19905 0.04987 0.18247 0.50967 0.07341 -0.08110 0.06183 -0.00730 -0.05246 0.00127 0.04906 -0.16981 -0.25624 -0.04756 -0.86931 0.56389 -0.06558 -0.28550 -0.71396 -0.92473 0.01279 -0.13843 0.46721 -0.58238 -1.61212 1.06465 0.67361 0.72637 0.21522 0.17580 -0.13873 0.00092 0.02913 0.20525 0.13507 -0.00081 0.02832 0.02301 0.02720 0.07980 -0.02163 -0.00005 -0.09169 -0.00830 -0.12785 -0.04043 -0.00013 0.00935 0.00395 -0.00195 -0.00135 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|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 1.13242 0.85925 0.95204 0.90076 1.00303 1.22148 1.18651 0.18614 0.42766 0.40240 1.13253 0.85916 0.97608 0.85379 1.28021 1.04687 1.05084 0.44136 0.36840 0.22835 1.17429 0.81425 0.72167 0.64937 0.87403 0.89008 0.89569 0.12094 0.17401 0.12565 1.17428 0.81403 0.72380 0.65219 0.86355 0.88417 0.89650 0.06630 0.03925 0.12224 1.17428 0.81428 0.72204 0.63260 0.89983 0.87108 0.88969 0.17101 0.10836 0.15131 1.17427 0.81426 0.72527 0.64051 0.89293 0.88241 0.89574 0.15898 0.09015 0.16149 1.17444 0.81413 0.75011 0.52118 0.90577 0.85978 0.81703 0.08771 0.05139 0.22753 1.17447 0.81418 0.75317 0.51779 0.88339 0.89969 0.79049 0.05214 0.12661 0.17318 1.17470 0.81390 0.80811 0.25809 0.83953 0.72390 0.85388 0.05149 0.16161 0.07071 1.17444 0.81423 0.75031 0.60028 0.74133 0.96221 0.87101 0.04472 0.16576 0.10283 1.17422 0.81436 0.72618 0.68180 0.89573 0.91756 0.90685 0.16892 0.20484 0.18339 0.50929 0.24193 0.51234 0.26747 0.51389 0.27939 0.51180 0.24270 0.51521 0.28318 0.51198 0.27271 0.50945 0.27990 0.51429 0.25550 0.51534 0.28134 0.51300 0.25904 0.51310 0.26009 0.50730 0.28140 0.50877 0.26175 0.50873 0.26190 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 O O C C C C C C C C C H H H H H H H H H H H H H H -0.271705 -0.237597 -0.439980 -0.236323 -0.434480 -0.436021 -0.209078 -0.185131 0.244070 -0.227124 -0.673843 0.248779 0.220186 0.206721 0.245498 0.201612 0.215315 0.210649 0.230210 0.203322 0.227963 0.226814 0.211298 0.229478 0.229366 0.00000 2.15980081e-01 -3.15614659e-01 4.56233967e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5490 -0.8022 1.1596 1.5132 -54.9401 -65.7607 -70.7280 -1.5232 0.3321 3.2346 8.8695 -1.9511 -6.9184 -1.5232 0.3321 3.2346 14.2112 -55.5663 6.8277 -8.2156 -20.6763 -8.4006 -5.9094 -22.9585 7.1381 2.8129 -2105.0390 -451.6430 -322.2869 71.5761 -33.4203 80.7524 58.8633 -2.1605 76.2767 -445.1368 -435.7887 -131.1359 25.5254 -2.6450 19.2615 0 -501.1429286 5.054E-9 7.355E-5 6.5942738,-1.4506209,-5.1436529,-1.1324302,0.2469273,2.404833 C01 [X(C9H14O2)] 0.2159801 -0.3156147 0.456234 @ -0.000026290 0.000048595 -0.000039480 0.000020786 -0.000079715 0.000190406 -0.000032275 0.000062596 -0.000034637 0.000092365 -0.000292078 -0.000125854 0.000003050 0.000020298 0.000000993 0.000010569 -0.000072076 -0.000015406 0.000113943 0.000338502 -0.000088062 -0.000010525 -0.000016963 0.000037457 -0.000215667 0.000059465 -0.000104365 0.000013458 -0.000075966 0.000012035 0.000002940 0.000005214 0.000077929 -0.000003256 0.000039154 0.000068323 0.000007523 -0.000040829 0.000037589 -0.000014692 0.000013243 0.000020962 0.000001508 -0.000010297 -0.000006862 0.000031633 -0.000008598 -0.000000354 -0.000002997 -0.000005137 0.000026043 0.000016324 0.000028708 -0.000004814 -0.000039777 -0.000030377 -0.000018173 0.000012183 0.000033107 -0.000015660 0.000026221 0.000007122 0.000023730 0.000003204 -0.000013869 0.000015172 0.000000103 -0.000008757 0.000010786 -0.000023396 -0.000035209 -0.000057064 0.000013064 0.000033866 -0.000010697 140.0951 AuxInfo=1/0/N:11,10,6,8,5,7,3,4,9,2,1/CRV:4.3,6.3,9.3,10.1/rA:25OO1CCCCC3C3C3CCHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s6s7;s1s2s4;s1;s10;s4;s3;s3;s5;s5;s6;s6;s7;s8;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000297202 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 140.0951 0 1 AuxInfo=1/0/N:11,10,6,8,5,7,3,4,9,2,1/CRV:4.3,6.3,9.3,10.1/rA:25OO1CCCCC3C3C3CCHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s6s7;s1s2s4;s1;s10;s4;s3;s3;s5;s5;s6;s6;s7;s8;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3709.inp" -scrdir="/scratch/" chk=000297202-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 000297202 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 16 16 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 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 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 (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| 0.000409 0.000105 0.109311 0.034493 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.451837e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 620.2762548404 138 320 138 42 42 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 25 25 25 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 0 140.0951 AuxInfo=1/0/N:11,10,6,8,5,7,3,4,9,2,1/CRV:4.3,6.3,9.3,10.1/rA:25OO1CCCCC3C3C3CCHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s6s7;s1s2s4;s1;s10;s4;s3;s3;s5;s5;s6;s6;s7;s8;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.328230 0.000000 3.773251 2.906763 0.000000 2.410311 2.497101 1.547857 0.000000 4.548338 3.290832 1.545864 2.560757 0.000000 5.012900 4.321727 2.550068 3.038695 1.546150 0.000000 2.945407 3.471779 2.553655 1.530846 2.888232 2.539154 0.000000 4.168524 4.203145 2.881186 2.540885 2.540048 1.517443 1.358875 0.000000 1.398189 1.252608 2.555280 1.535993 3.268454 3.996929 2.501796 3.518770 0.000000 1.496405 2.749060 5.004730 3.802360 5.624238 6.190057 4.305592 5.414860 2.455815 0.000000 2.426036 4.239010 6.195341 4.818116 6.891233 7.257281 5.073916 6.249295 3.726265 1.525067 0.000000 2.535330 3.200206 2.190669 1.108953 3.499118 3.915134 2.144002 3.295050 2.123945 3.979679 4.769748 0.000000 3.944081 2.680425 1.105013 2.184971 2.185891 3.507925 3.489635 3.934443 2.668511 4.985342 6.275824 2.630520 0.000000 4.520504 3.967471 1.107884 2.166563 2.180696 2.786298 2.931314 3.140843 3.467216 5.859914 6.925522 2.391760 1.786282 0.000000 4.246885 2.658685 2.168595 2.795468 1.105509 2.185161 3.144508 2.923229 2.955199 5.086979 6.438404 3.853678 2.511603 3.085069 0.000000 5.541023 4.046749 2.186834 3.517289 1.106288 2.187354 3.945672 3.481398 4.204307 6.565911 7.888925 4.341909 2.498561 2.532573 1.779773 0.000000 5.659902 4.811378 3.501166 3.954640 2.191252 1.108337 3.328956 2.157055 4.665052 6.684506 7.767819 4.911097 4.345117 3.841835 2.445473 2.606637 0.000000 5.823606 5.225053 2.947691 3.636882 2.194330 1.111488 3.171844 2.154017 4.826112 7.098386 8.115711 4.309119 3.907934 2.755222 3.091511 2.441859 1.768793 0.000000 2.793777 4.003024 3.539742 2.243590 3.975733 3.534967 1.096889 2.138305 2.893425 4.096023 4.545828 2.485306 4.391275 3.855027 4.135693 5.041120 4.220062 4.113491 0.000000 4.854085 5.131733 3.972890 3.530261 3.534081 2.245375 2.120675 1.099571 4.417293 6.030349 6.689973 4.174422 5.033268 4.139278 3.852348 4.394340 2.504974 2.666565 2.449869 0.000000 2.120852 2.674962 5.181886 4.103311 5.497868 6.018720 4.421528 5.326073 2.694836 1.105135 2.201180 4.541810 5.208660 6.139724 4.790570 6.429829 6.338541 7.020990 4.299989 5.880793 0.000000 2.120871 2.705433 5.132823 4.140585 5.859899 6.661822 4.958958 6.071798 2.722496 1.105228 2.200577 4.245024 4.872670 5.998778 5.309636 6.687767 7.197911 7.540173 4.900618 6.807197 1.788875 0.000000 3.398990 4.881427 7.117150 5.808308 7.743315 8.167524 6.090064 7.211765 4.588224 2.165536 1.105392 5.809684 7.113787 7.905179 7.187403 8.711830 8.604640 9.073837 5.588543 7.634349 2.550980 2.550124 0.000000 2.680531 4.671576 6.313304 4.921323 7.220382 7.615224 5.303338 6.582589 4.014838 2.179174 1.103593 4.621926 6.355457 6.916332 6.904341 8.195710 8.250103 8.373982 4.733956 7.061863 3.115452 2.549897 1.790882 0.000000 2.680251 4.653701 6.353322 4.890029 6.929636 7.059283 4.804411 5.901491 3.995951 2.178413 1.103504 4.896179 6.616697 7.039127 6.513304 7.986515 7.511701 7.909610 4.108825 6.173431 2.549580 3.114499 1.790967 1.789899 0.000000 C9H14O2 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 0 140.0951 AuxInfo=1/0/N:11,10,6,8,5,7,3,4,9,2,1/CRV:4.3,6.3,9.3,10.1/rA:25OO1CCCCC3C3C3CCHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s6s7;s1s2s4;s1;s10;s4;s3;s3;s5;s5;s6;s6;s7;s8;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.3667738 0.5852397 0.5235859 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= 4465 NPrTT= 22428 LenC2= 4230 LenP2D= 14666. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 2.39D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 137 137 137 137 137 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -500.869512558375 -500.835753267461 0.033759290914 -501.024396241915 -0.188642974454 -500.980197202213 0.044199039701 -501.115339817147 -0.135142614934 -501.142511595494 -0.027171778347 -501.142731182613 -0.000219587119 -501.142797149754 -0.000065967141 -501.142811080140 -0.000013930386 -501.142812116235 -0.000001036095 -501.142926994888 -0.000114878653 -501.142927284004 -0.000000289116 -501.142927245771 0.000000038233 -501.142927295143 -0.000000049372 -501.142927299027 -0.000000003884 -501.142927299343 -0.000000000316 -501.142927299409 -0.000000000066 -501.142927299405 0.000000000004 -501.142927299 18 4.985999522467e+02 -2.409323374094e+03 7.893042397078e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418796. IVT= 77620 IEndB= 77620 NGot= 402653184 MDV= 356577129 LenX= 356577129 LenY= 356557644 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= 9591 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47348540. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.17D-15 1.28D-09 XBig12= 1.44D+02 5.96D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.17D-15 1.28D-09 XBig12= 5.76D+01 2.88D+00. 75 vectors produced by pass 2 Test12= 5.17D-15 1.28D-09 XBig12= 8.78D-02 3.56D-02. 75 vectors produced by pass 3 Test12= 5.17D-15 1.28D-09 XBig12= 3.73D-05 6.71D-04. 36 vectors produced by pass 4 Test12= 5.17D-15 1.28D-09 XBig12= 3.12D-09 5.22D-06. 3 vectors produced by pass 5 Test12= 5.17D-15 1.28D-09 XBig12= 1.78D-13 3.54D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 339 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 128.589 -0.268 92.864 -6.413 -0.034 79.391 190.566 0.637 160.923 -20.694 10.290 140.729 (Enter /mnt/data/applications/G09/g09/l716.exe) PT770.500S 2018-04-21T17:26:10.000+02:00 -18.80014 -18.75632 -10.02195 -9.95444 -9.91920 -9.89903 -9.89843 -9.89547 -9.89377 -9.89102 -9.88420 -1.00159 -0.92435 -0.75869 -0.70715 -0.67824 -0.66575 -0.59495 -0.55617 -0.53679 -0.50304 -0.46855 -0.44341 -0.43390 -0.41880 -0.39757 -0.39215 -0.37868 -0.35968 -0.35384 -0.35150 -0.34161 -0.33404 -0.33241 -0.31253 -0.29991 -0.28221 -0.27677 -0.26483 -0.25167 -0.23198 -0.20566 -0.04341 -0.00998 0.05628 0.08866 0.09803 0.10842 0.11194 0.11759 0.12859 0.14082 0.14494 0.15937 0.16235 0.16800 0.17073 0.17291 0.18618 0.19015 0.19473 0.20110 0.20671 0.21690 0.21729 0.23783 0.25672 0.26277 0.27054 0.27916 0.28701 0.28961 0.29382 0.30021 0.31396 0.32501 0.33826 0.34990 0.36004 0.37505 0.39018 0.40095 0.42757 0.43101 0.45221 0.45471 0.46451 0.48283 0.48605 0.51076 0.52462 0.54239 0.57062 0.59417 0.61831 0.65486 0.67117 0.72219 0.77225 0.78309 0.83230 0.85074 0.86791 0.89234 0.90605 0.93745 0.94855 0.99806 1.00627 1.01454 1.03121 1.06615 1.06762 1.08352 1.09447 1.11231 1.13770 1.15263 1.18413 1.21665 1.26260 1.27379 1.33377 1.39257 1.44997 1.66057 1.74520 22.36997 22.46776 22.49287 22.56641 22.61585 22.62970 22.66052 22.67368 22.72456 41.51286 41.55201 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 O O C C C C C C C C C H H H H H H H H H H H H H H -0.271718 -0.237680 -0.439860 -0.236506 -0.434763 -0.435955 -0.208886 -0.185244 0.244319 -0.227179 -0.673864 0.248764 0.220196 0.206723 0.245582 0.201650 0.215325 0.210648 0.230171 0.203353 0.227961 0.226797 0.211314 0.229484 0.229366 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O C C C C C C C C C -0.271718 -0.237680 -0.012941 0.012257 0.012470 -0.009982 0.021286 0.018109 0.244319 0.227580 -0.003699 0.00000 -2.52223836e-01 4.96404607e-01 2.10521351e-01 1.28589324e+02 -2.68021909e-01 9.28639592e+01 -6.41301914e+00 -3.36441269e-02 7.93911570e+01 -7.8037 -5.2526 -0.0005 -0.0003 -0.0002 13.1360 29.0127 59.5618 74.4872 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.5480 59.5566 74.4374 100.2389 143.9992 202.7691 223.0848 254.9146 303.4949 327.3879 387.7608 421.4996 442.2229 529.3747 626.7006 650.7519 724.1733 763.7494 797.2146 808.2428 814.8880 851.4181 885.7998 920.9337 928.5859 977.7629 986.3838 1024.4880 1055.0818 1081.4855 1093.9214 1113.0575 1123.0300 1134.8697 1142.7204 1158.6862 1237.4758 1240.2415 1246.4776 1279.7615 1302.9999 1331.3922 1338.4987 1349.2665 1354.6227 1376.2390 1400.0673 1451.7571 1462.7660 1463.1463 1474.2159 1475.3393 1486.9457 1631.5645 1669.4282 2951.7832 2979.8374 2994.5954 2995.1893 2997.7495 3008.9044 3010.2740 3054.4779 3064.8349 3066.6778 3091.1757 3096.9983 3105.8689 3139.7604 3.1266 4.1262 2.9081 2.8254 2.5790 2.7563 2.0558 1.4740 2.8964 3.1089 3.2576 2.9410 2.7966 4.7090 4.4499 1.9455 1.6415 3.4650 1.1127 3.0737 3.1114 2.6515 1.9087 2.4984 2.7021 1.2354 2.9858 2.3865 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