Gaussian 09 GINC-KIMIK2022 CBGUSER 000212930 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 128.08440000000002 0 1 AuxInfo=1/0/N:10,7,5,6,4,8,9,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1/rA:18OO1C3C3C3C3C3C3C3CHHHHHHHH/rB:;s1;s3;s3;s4;s5;s1s7;s2s6;s9;s4;s5;s6;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13572.inp" -scrdir="/scratch/" chk=000212930.chk nprocshared=4 mem=7GB #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 000212930 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 12 12 12 12 12 12 12 12 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 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 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 (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 1 1 2 3 3 4 4 5 5 6 6 7 7 8 9 10 10 10 3 8 9 4 5 6 11 7 12 9 13 8 14 15 10 16 17 18 1.4137 1.393 1.2137 1.4448 1.3781 1.3417 1.1027 1.4382 1.0739 1.4885 1.0906 1.3722 1.0734 1.0677 1.5014 1.098 1.1007 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 4 3 3 6 3 3 7 4 4 9 5 5 8 1 1 7 2 2 6 9 9 9 16 16 17 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 8 4 5 5 6 11 11 7 12 12 9 13 13 8 14 14 7 15 15 6 10 10 16 17 18 17 18 18 105.7562 116.5175 109.6704 133.8121 124.3009 114.9135 120.7856 107.0351 127.5983 125.3666 121.0033 121.9983 116.9985 106.7708 125.2863 127.9429 110.7675 113.1963 136.0362 122.3662 122.0553 115.5785 111.7572 111.0817 111.7587 107.3262 107.3499 107.3234 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 3 3 1 1 5 5 1 1 4 4 3 3 11 11 3 3 12 12 4 4 13 13 5 5 14 14 2 2 2 6 6 6 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 3 3 8 8 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 10 10 4 5 7 15 6 11 6 11 7 12 7 12 9 13 9 13 8 14 8 14 2 10 2 10 1 15 1 15 16 17 18 16 17 18 -179.9921 0.0001 0.0005 -179.9961 0.0354 -179.9671 -179.9544 0.0432 -0.0005 179.9937 179.9897 -0.0161 -179.9971 0.0018 0.0054 -179.9956 0.0008 -179.9963 -179.9935 0.0094 -0.0147 179.9781 179.9863 -0.0209 -0.0008 179.9946 179.9962 -0.0084 -119.8318 0.0036 119.8365 60.1753 -179.9893 -60.1564 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 90 108 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 18 18 18 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= 2926 NPrTT= 15112 LenC2= 2735 LenP2D= 9803. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 2.06D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00746 0.00918 0.01497 0.01785 0.01802 0.01910 0.01937 0.02082 0.02147 0.02176 0.02311 0.02819 0.03456 0.07001 0.07360 0.10484 0.14014 0.16000 0.16000 0.16035 0.16041 0.16185 0.16402 0.21333 0.21993 0.22421 0.22798 0.24760 0.25078 0.30210 0.31704 0.32595 0.33402 0.33656 0.33929 0.34142 0.34889 0.36785 0.37092 0.38033 0.38723 0.39708 0.41898 0.44842 0.47278 0.51469 0.57379 0.83282 RFO step: Lambda=-1.36865697D-06. 1 2 3 0.00143966 0.00000196 0.00000000 0.00000149 0.00000086 0.00000086 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.68699 2.64623 2.40235 2.71330 2.64408 2.59642 2.07656 2.72003 2.05672 2.80689 2.07183 2.62395 2.05554 2.05305 2.88164 2.09142 2.07929 2.09148 1.86192 2.08041 1.89454 2.30823 2.20813 2.03004 2.04502 1.87993 2.18685 2.21641 2.10965 2.10630 2.06724 1.86222 2.21892 2.20205 1.92617 2.01892 2.33809 2.13145 2.11869 2.03304 1.92815 1.92170 1.92833 1.90911 1.86683 1.90883 -3.14109 -0.00009 0.00009 -3.14147 0.00106 -3.14080 -3.13978 0.00154 0.00006 -3.14116 3.14095 -0.00026 3.14119 -0.00009 -0.00013 -3.14141 0.00000 -3.14148 3.14121 -0.00027 -0.00062 -3.13909 3.14066 0.00219 -0.00005 3.14149 3.14143 -0.00021 -2.11085 -0.00028 2.11007 1.02764 3.13822 -1.03462 0.00013 0.00016 -0.00021 0.00007 -0.00009 -0.00003 -0.00003 0.00033 0.00013 0.00019 0.00009 0.00002 0.00009 0.00020 0.00006 0.00007 0.00013 0.00009 0.00022 0.00003 -0.00011 0.00007 -0.00008 -0.00005 0.00013 0.00002 0.00004 -0.00005 -0.00003 0.00006 -0.00004 0.00009 -0.00009 0.00000 -0.00022 0.00014 0.00007 0.00000 0.00022 -0.00023 -0.00005 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00005 -0.00004 0.00005 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00005 -0.00004 0.00004 0.00004 0.00006 0.00026 0.00083 -0.00030 0.00022 -0.00024 0.00000 -0.00010 0.00058 0.00029 0.00091 0.00014 -0.00012 0.00026 0.00037 0.00062 0.00016 0.00015 0.00016 0.00012 -0.00027 0.00001 0.00027 -0.00029 -0.00021 0.00050 0.00000 0.00093 -0.00092 -0.00019 0.00036 -0.00016 0.00024 -0.00092 0.00068 -0.00037 0.00001 0.00036 0.00014 0.00128 -0.00143 -0.00094 0.00067 -0.00080 0.00043 0.00017 0.00046 0.00001 0.00004 -0.00002 -0.00002 0.00007 0.00003 0.00004 0.00000 -0.00004 -0.00001 -0.00001 0.00001 -0.00006 -0.00004 -0.00002 0.00000 0.00003 0.00001 0.00000 -0.00001 0.00137 -0.00126 0.00135 -0.00128 0.00000 0.00000 0.00001 0.00001 -0.00139 -0.00102 -0.00053 0.00122 0.00159 0.00208 0.00001 -0.00023 -0.00032 0.00013 -0.00011 -0.00019 0.00001 0.00027 0.00005 0.00006 0.00008 0.00005 -0.00001 0.00010 -0.00030 0.00005 0.00022 0.00006 0.00044 0.00003 -0.00022 0.00018 -0.00021 -0.00029 0.00050 -0.00003 -0.00014 0.00017 0.00007 0.00012 -0.00020 0.00014 0.00004 -0.00018 -0.00034 0.00025 0.00009 -0.00003 -0.00001 0.00003 0.00057 -0.00028 0.00053 -0.00034 -0.00012 -0.00038 0.00009 0.00023 -0.00006 -0.00010 0.00006 0.00008 -0.00012 -0.00009 -0.00030 -0.00011 -0.00013 0.00006 0.00002 0.00002 0.00000 0.00000 0.00025 0.00016 0.00006 -0.00004 0.00010 0.00000 0.00010 0.00000 -0.00012 -0.00007 -0.00002 0.00002 -0.00014 -0.00038 -0.00069 -0.00005 -0.00028 -0.00059 0.00027 0.00059 -0.00063 0.00035 -0.00034 -0.00019 -0.00009 0.00085 0.00034 0.00097 0.00022 -0.00007 0.00024 0.00046 0.00032 0.00020 0.00037 0.00022 0.00057 -0.00024 -0.00021 0.00045 -0.00050 -0.00050 0.00100 -0.00004 0.00079 -0.00075 -0.00012 0.00048 -0.00036 0.00038 -0.00088 0.00050 -0.00070 0.00026 0.00045 0.00012 0.00128 -0.00139 -0.00036 0.00039 -0.00026 0.00009 0.00006 0.00008 0.00010 0.00026 -0.00008 -0.00012 0.00013 0.00011 -0.00007 -0.00009 -0.00034 -0.00012 -0.00015 0.00007 -0.00004 -0.00002 -0.00002 0.00000 0.00028 0.00018 0.00006 -0.00005 0.00148 -0.00126 0.00145 -0.00128 -0.00012 -0.00007 -0.00002 0.00003 -0.00154 -0.00140 -0.00122 0.00118 0.00131 0.00150 2.68725 2.64682 2.40172 2.71365 2.64373 2.59623 2.07647 2.72087 2.05706 2.80786 2.07205 2.62389 2.05578 2.05351 2.88196 2.09163 2.07966 2.09170 1.86249 2.08018 1.89433 2.30867 2.20763 2.02954 2.04602 1.87989 2.18764 2.21566 2.10953 2.10678 2.06688 1.86260 2.21804 2.20255 1.92546 2.01918 2.33854 2.13157 2.11997 2.03165 1.92779 1.92209 1.92807 1.90920 1.86689 1.90891 -3.14099 0.00017 0.00001 -3.14159 0.00119 -3.14069 -3.13985 0.00145 -0.00028 -3.14128 3.14081 -0.00019 3.14115 -0.00011 -0.00015 -3.14141 0.00028 -3.14131 3.14127 -0.00032 0.00085 -3.14035 -3.14107 0.00091 -0.00017 3.14142 3.14141 -0.00018 -2.11239 -0.00168 2.10885 1.02882 3.13953 -1.03313 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000327 0.000091 0.005892 0.001440 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.621890e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 3 3 4 4 5 5 6 6 7 7 8 9 10 10 10 3 8 9 4 5 6 11 7 12 9 13 8 14 15 10 16 17 18 1.4219 1.4003 1.2713 1.4358 1.3992 1.374 1.0989 1.4394 1.0884 1.4853 1.0964 1.3885 1.0877 1.0864 1.5249 1.1067 1.1003 1.1068 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 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 3 1 1 4 3 3 6 3 3 7 4 4 9 5 5 8 1 1 7 2 2 6 9 9 9 16 16 17 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 8 4 5 5 6 11 11 7 12 12 9 13 13 8 14 14 7 15 15 6 10 10 16 17 18 17 18 18 106.6802 119.199 108.5494 132.2516 126.5166 116.3125 117.1709 107.712 125.2971 126.9909 120.8741 120.6819 118.444 106.6971 127.1348 126.168 110.3613 115.6758 133.9628 122.123 121.3921 116.4846 110.4751 110.1053 110.4853 109.3839 106.9615 109.368 -DE/DX = 0.0002|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 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 8 8 3 3 1 1 5 5 1 1 4 4 3 3 11 11 3 3 12 12 4 4 13 13 5 5 14 14 2 2 2 6 6 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 3 3 8 8 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 10 4 5 7 15 6 11 6 11 7 12 7 12 9 13 9 13 8 14 8 14 2 10 2 10 1 15 1 15 16 17 18 16 17 -179.9714 -0.0051 0.0051 -179.9928 0.0608 -179.9549 -179.896 0.0883 0.0032 -179.9754 179.9635 -0.0151 179.9769 -0.0051 -0.0074 -179.9894 -0.0001 -179.9936 179.978 -0.0155 -0.0356 -179.8566 -180.0532 0.1258 -0.0031 179.9942 179.9905 -0.0122 -120.9429 -0.0158 120.8981 58.8795 179.8066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-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 0 128.08440000000002 AuxInfo=1/0/N:10,7,5,6,4,8,9,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1/rA:18OO1C3C3C3C3C3C3C3CHHHHHHHH/rB:;s1;s3;s3;s4;s5;s1s7;s2s6;s9;s4;s5;s6;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.077726 0.000000 1.413674 4.276686 0.000000 2.430953 2.832021 1.444752 0.000000 2.282367 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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 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 H 1S|2S|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 1.13239 0.85926 0.95917 0.89252 1.07661 1.12916 1.21755 0.23023 0.28938 0.45150 1.13245 0.85924 0.97386 0.83873 1.32360 1.11877 0.96337 0.42154 0.22089 0.34569 1.17443 0.81393 0.77611 0.32301 0.95854 0.73034 0.85997 -0.11635 -0.09418 0.21209 1.17438 0.81397 0.76079 0.52343 0.91123 0.97380 0.73498 0.03286 0.13552 0.20638 1.17431 0.81418 0.75262 0.52478 0.89373 0.95879 0.79382 0.03273 0.19572 0.25719 1.17436 0.81403 0.75577 0.51576 0.90860 0.94674 0.77429 0.02975 0.10320 0.25448 1.17434 0.81423 0.75633 0.47356 0.94990 0.89060 0.80408 0.15981 -0.01890 0.25861 1.17445 0.81412 0.77871 0.44734 0.72114 0.99664 0.83529 0.04628 0.12880 0.22907 1.17456 0.81393 0.79387 0.30228 0.93316 0.88311 0.68073 0.06458 0.00827 0.15953 1.17417 0.81424 0.72878 0.71018 0.91944 0.91223 0.92195 0.21771 0.19469 0.21285 0.50518 0.21902 0.51581 0.21113 0.51433 0.23053 0.51578 0.21882 0.51867 0.21091 0.50751 0.25359 0.50704 0.23990 0.50751 0.25358 3.2102 1.8316 -0.1834 3.7005 -53.8438 -55.0954 -60.8505 -9.2906 0.4892 -0.2034 2.7528 1.5012 -4.2540 -9.2906 0.4892 -0.2034 65.4111 -1.1173 -0.2651 23.4639 33.4116 -3.7221 -3.9412 1.0239 -0.3366 -2.4648 -2137.1888 -322.2280 -71.3468 -59.4704 21.2710 24.6459 6.7781 20.0022 8.9543 -428.2182 -410.5251 -71.2307 2.7971 6.5632 10.3194 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08440000000002 AuxInfo=1/0/N:10,7,5,6,4,8,9,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1/rA:18OO1C3C3C3C3C3C3C3CHHHHHHHH/rB:;s1;s3;s3;s4;s5;s1s7;s2s6;s9;s4;s5;s6;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.190347 0.000000 1.421893 4.302157 0.000000 2.464812 2.868219 1.435818 0.000000 2.290262 5.308661 1.399185 2.592472 0.000000 2.950248 2.414644 2.509416 1.373967 3.844754 0.000000 2.289542 6.553647 2.292367 3.711893 1.439377 4.760270 0.000000 1.400323 6.456517 2.264000 3.620059 2.268986 4.317311 1.388536 0.000000 4.434255 1.271269 3.852612 2.487676 5.079994 1.485344 6.142463 5.792280 0.000000 5.332367 2.441517 5.069011 3.835631 6.392132 2.559639 7.304963 6.732246 1.524900 0.000000 3.435482 2.508286 2.160517 1.098868 2.864153 2.115229 4.208784 4.423328 2.654666 4.162313 0.000000 3.339684 5.359753 2.214069 2.998572 1.088370 4.360738 2.267494 3.324589 5.388515 6.815673 2.855101 0.000000 2.669227 3.371292 2.795780 2.151073 4.194684 1.096365 4.811691 4.063481 2.227004 2.717312 3.101374 4.917006 0.000000 3.337527 7.545894 3.346518 4.740464 2.268339 5.836053 1.087744 2.212222 7.197855 8.386161 5.130666 2.750900 5.897568 0.000000 2.111770 7.301976 3.267404 4.536977 3.347108 5.033021 2.280965 1.086429 6.517515 7.289368 5.420488 4.386100 4.572441 2.786322 0.000000 5.319624 3.168016 5.236200 4.141065 6.586100 2.836432 7.382366 6.699045 2.175056 1.106734 4.605008 7.098077 2.726114 8.462685 7.163361 0.000000 6.360243 2.565849 5.970887 4.645245 7.236447 3.487750 8.243878 7.755313 2.165533 1.100313 4.763528 7.547714 3.791331 9.314024 8.354275 1.801078 0.000000 5.324346 3.167916 5.240801 4.144665 6.591313 2.839513 7.388030 6.704401 2.175209 1.106766 4.607857 7.103255 2.729944 8.468667 7.168634 1.778895 1.800928 0.000000 4.4086272 0.5739772 0.5094903 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= 115 115 115 115 115 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 2926 NPrTT= 15112 LenC2= 2727 LenP2D= 9746. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 2.09D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 114 115 115 115 115 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -459.277264609988 -459.268419640078 0.008844969910 -459.407772818252 -0.139353178174 -459.438430704427 -0.030657886175 -459.462698650445 -0.024267946017 -459.464137013599 -0.001438363154 -459.464318633382 -0.000181619783 -459.464336755883 -0.000018122501 -459.464339826272 -0.000003070389 -459.464351811067 -0.000011984795 -459.464351730125 0.000000080942 -459.464351899024 -0.000000168899 -459.464351931804 -0.000000032780 -459.464351937154 -0.000000005350 -459.464351937373 -0.000000000219 -459.464351937382 -0.000000000009 -459.464351937386 -0.000000000004 -459.464351937 17 4.578106291852e+02 -2.005799383287e+03 6.218962059756e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24048353. IVT= 60346 IEndB= 60346 NGot= 939524096 MDV= 916435460 LenX= 916435460 LenY= 916421563 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.26297428e+00 7.20604090e-01 -7.21728221e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.000163369 -0.002314795 0.000163129 -0.025399532 -0.076922753 0.005601684 -0.023955097 0.003557465 0.000230225 0.028962940 -0.023315171 0.001006656 0.010202143 0.001752883 -0.000288029 -0.023130505 0.016902937 -0.000702729 -0.000026582 -0.008099059 0.000521194 -0.002788001 0.007381387 -0.000434391 0.027099537 0.061337733 -0.004572064 -0.016142943 0.008136860 -0.000259885 -0.003376924 0.004078944 -0.000214656 -0.002391914 -0.010150855 0.000704815 0.003298679 0.002758944 -0.000253941 0.010687432 -0.000467090 -0.000173497 0.010112450 0.011079795 -0.000926851 0.003402829 0.003300765 -0.004301131 -0.000256639 -0.002874381 0.000192655 0.003538758 0.003856392 0.003706817 0.076922753 0.016698323 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -459.472387306966 -459.472420573656 -0.000033266690 -459.472416183634 0.000004390022 -459.472421329522 -0.000005145888 -459.472421389986 -0.000000060465 -459.472421430087 -0.000000040100 -459.472421431644 -0.000000001557 -459.472421431727 -0.000000000084 -459.472421431736 -0.000000000008 -459.472421431739 -0.000000000004 -459.472421432 10 4.572906088366e+02 -1.993562198233e+03 6.161020335919e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24046958. IVT= 60346 IEndB= 60346 NGot= 939524096 MDV= 916435460 LenX= 916435460 LenY= 916421563 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 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 -18.843696 -18.742158 -9.981583 -9.978276 -9.975382 -9.933051 -9.929336 -9.928544 -9.912518 -9.893607 -1.032137 -0.934298 -0.753663 -0.743883 -0.691304 -0.660730 -0.585931 -0.560931 -0.513729 -0.488536 -0.469197 -0.428373 -0.410523 -0.409011 -0.388365 -0.384900 -0.376257 -0.363821 -0.346448 -0.331467 -0.323561 -0.314982 -0.278407 -0.266377 -0.206323 -0.194212 -0.109107 -0.034269 0.002576 0.044735 0.059938 0.091445 0.103099 0.105635 0.120429 0.123883 0.132961 0.145638 0.162849 0.166571 0.184553 0.204113 0.220853 0.233499 0.249304 0.250024 0.260754 0.268676 0.279042 0.290637 0.303233 0.313076 0.316380 0.335738 0.340009 0.344001 0.360712 0.368688 0.385311 0.391288 0.406045 0.420625 0.428036 0.445977 0.468050 0.477039 0.526587 0.554582 0.577642 0.585077 0.615511 0.632050 0.686040 0.716122 0.764108 0.778907 0.784816 0.812771 0.835306 0.854546 0.888612 0.911971 0.928729 0.963423 1.050971 1.051352 1.069683 1.102864 1.120267 1.193968 1.245011 1.294983 1.343237 1.356565 1.645685 1.700393 22.283368 22.415364 22.453586 22.526699 22.602627 22.625885 22.695409 22.735760 41.487464 41.541362 29.115864 29.117643 15.957797 15.955387 15.956577 15.954185 15.955010 15.955478 15.954465 15.954835 2.487448 2.616378 1.797693 1.672026 1.695797 1.561096 1.569764 1.624699 1.592068 1.282964 1.463951 1.458686 1.504526 1.493842 1.040922 1.375028 1.402058 1.574450 1.699433 1.818863 1.882208 1.388849 1.540667 1.480363 1.414523 2.329761 1.688729 1.876829 1.647204 1.615357 2.084973 1.044126 1.181890 1.526371 1.268776 1.245541 1.781802 1.056041 1.225912 1.470327 1.121041 1.337534 1.104227 1.466407 1.208694 1.664193 1.254631 1.642941 1.340794 1.341963 1.778918 1.347417 1.400434 1.725307 1.296348 1.882103 1.533938 1.881185 2.194694 1.993033 1.916882 1.958267 1.522601 2.320846 1.434118 2.680799 2.802019 2.106213 2.127321 2.589143 2.545469 3.142238 2.372898 2.693474 2.704787 2.633169 2.316294 2.603652 2.694912 2.845024 3.113834 2.846598 2.888690 2.908801 2.790551 2.597949 2.929528 2.669103 2.705513 2.680466 2.530237 2.852540 2.787623 2.779569 5.122501 5.361264 57.407451 57.401978 57.411424 57.402229 57.397873 57.381477 57.389211 57.392198 105.845071 105.845852 4.572906088366D+02 PT389.300S 2017-11-17T20:36:45.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O C C C C C C C C H H H H H H H H -0.237762 -0.198147 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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 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 H 1S|2S|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 1.13240 0.85926 0.95916 0.89352 1.06285 1.13753 1.21594 0.22374 0.30237 0.45131 1.13255 0.85917 0.97631 0.86818 1.32176 1.07721 0.96252 0.44599 0.23968 0.36182 1.17444 0.81396 0.77529 0.33379 0.95146 0.72850 0.85911 -0.11683 -0.08169 0.21458 1.17440 0.81399 0.76156 0.52804 0.90890 0.97208 0.72691 0.02142 0.13510 0.20913 1.17436 0.81419 0.75359 0.53346 0.88786 0.95203 0.78505 0.03172 0.18906 0.25791 1.17440 0.81407 0.75522 0.52318 0.89885 0.93800 0.77268 0.02420 0.11594 0.26094 1.17437 0.81425 0.75582 0.48508 0.94308 0.88665 0.79892 0.14923 -0.01642 0.25942 1.17449 0.81414 0.77774 0.46162 0.71974 0.98386 0.82801 0.04669 0.12030 0.23105 1.17466 0.81398 0.79256 0.33762 0.92279 0.86175 0.66714 0.06054 -0.00117 0.17725 1.17421 0.81427 0.72750 0.71782 0.91248 0.90448 0.91693 0.21023 0.19524 0.20845 0.50514 0.21635 0.50981 0.22445 0.51190 0.23820 0.50951 0.23136 0.50965 0.22542 0.50433 0.26123 0.50644 0.23976 0.50431 0.26125 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O C C C C C C C C H H H H H H H H -0.238088 -0.245200 0.347392 -0.251530 -0.379220 -0.277480 -0.250407 -0.157646 0.192886 -0.781604 0.278507 0.265738 0.249901 0.259133 0.264927 0.234444 0.253800 0.234447 0.00000 1.39358202e+00 7.82922918e-01 -8.04992188e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5421 1.9900 -0.2046 4.0680 -53.0276 -55.7326 -61.2572 -9.5398 0.4801 -0.1754 3.6449 0.9399 -4.5847 -9.5398 0.4801 -0.1754 69.3418 -1.6312 -0.2810 23.9538 36.0026 -4.0611 -4.1272 0.7101 -0.3989 -2.5721 -2180.3580 -327.6664 -72.3654 -54.1681 20.9786 20.1921 7.1273 21.2720 9.1010 -442.8765 -426.2185 -71.9723 2.7294 7.0328 9.3303 0 -459.4724214 3.806E-9 1.431E-4 2.7098729,0.698774,-3.4086469,-7.0925946,0.3569277,-0.1304417 C01 [X(C8H8O2)] 1.393582 0.7829229 -0.0804992 @ 0.000001548 -0.000132590 0.000020728 0.000148642 0.000188195 0.000106455 -0.000060156 -0.000178996 -0.000014356 -0.000253357 -0.000070274 0.000019138 -0.000321487 0.000024366 0.000022329 0.000286014 0.000100864 0.000080476 0.000039532 0.000220342 -0.000021907 0.000174828 0.000116374 -0.000009678 -0.000379970 -0.000472606 -0.000298330 0.000141698 0.000103611 0.000089664 0.000089117 0.000000850 0.000000334 0.000037345 -0.000135587 0.000010752 -0.000026430 0.000097971 0.000000031 0.000074251 -0.000066663 0.000004283 0.000121723 0.000156323 -0.000012551 0.000038438 0.000028407 -0.000065290 -0.000121063 -0.000050300 0.000006716 0.000009327 0.000069714 0.000061205 128.08440000000002 AuxInfo=1/0/N:10,7,5,6,4,8,9,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1/rA:18OO1C3C3C3C3C3C3C3CHHHHHHHH/rB:;s1;s3;s3;s4;s5;s1s7;s2s6;s9;s4;s5;s6;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000212930 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H8O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 128.08440000000002 0 1 AuxInfo=1/0/N:10,7,5,6,4,8,9,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1/rA:18OO1C3C3C3C3C3C3C3CHHHHHHHH/rB:;s1;s3;s3;s4;s5;s1s7;s2s6;s9;s4;s5;s6;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17967.inp" -scrdir="/scratch/" chk=000212930-Freq.chk nprocshared=4 mem=7GB #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 000212930 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 12 12 12 12 12 12 12 12 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 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 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 (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| 0.000467 0.000144 0.009503 0.002725 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.708845e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 460.6971503925 116 272 116 36 36 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08440000000002 AuxInfo=1/0/N:10,7,5,6,4,8,9,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1/rA:18OO1C3C3C3C3C3C3C3CHHHHHHHH/rB:;s1;s3;s3;s4;s5;s1s7;s2s6;s9;s4;s5;s6;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.190347 0.000000 1.421892 4.302157 0.000000 2.464812 2.868219 1.435818 0.000000 2.290262 5.308661 1.399186 2.592473 0.000000 2.950248 2.414644 2.509416 1.373967 3.844754 0.000000 2.289542 6.553647 2.292367 3.711894 1.439376 4.760270 0.000000 1.400323 6.456517 2.264000 3.620059 2.268986 4.317310 1.388536 0.000000 4.434255 1.271268 3.852611 2.487676 5.079994 1.485344 6.142462 5.792280 0.000000 5.332367 2.441517 5.069010 3.835631 6.392133 2.559639 7.304963 6.732246 1.524901 0.000000 3.435481 2.508286 2.160517 1.098867 2.864153 2.115229 4.208784 4.423328 2.654665 4.162313 0.000000 3.339683 5.359753 2.214070 2.998571 1.088369 4.360738 2.267494 3.324589 5.388515 6.815673 2.855101 0.000000 2.669228 3.371292 2.795780 2.151074 4.194685 1.096364 4.811691 4.063481 2.227004 2.717312 3.101374 4.917005 0.000000 3.337527 7.545894 3.346518 4.740464 2.268339 5.836053 1.087744 2.212222 7.197854 8.386161 5.130666 2.750899 5.897568 0.000000 2.111771 7.301977 3.267405 4.536978 3.347108 5.033021 2.280965 1.086429 6.517515 7.289369 5.420488 4.386100 4.572442 2.786322 0.000000 5.319623 3.168015 5.236199 4.141064 6.586100 2.836431 7.382365 6.699044 2.175056 1.106733 4.605007 7.098076 2.726113 8.462684 7.163361 0.000000 6.360243 2.565849 5.970886 4.645245 7.236447 3.487750 8.243877 7.755313 2.165533 1.100313 4.763528 7.547714 3.791331 9.314023 8.354275 1.801078 0.000000 5.324346 3.167916 5.240801 4.144665 6.591314 2.839514 7.388030 6.704401 2.175209 1.106766 4.607857 7.103255 2.729944 8.468667 7.168635 1.778894 1.800927 0.000000 C8H8O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08440000000002 AuxInfo=1/0/N:10,7,5,6,4,8,9,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1/rA:18OO1C3C3C3C3C3C3C3CHHHHHHHH/rB:;s1;s3;s3;s4;s5;s1s7;s2s6;s9;s4;s5;s6;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 4.4086272 0.5739772 0.5094903 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= 2926 NPrTT= 15112 LenC2= 2727 LenP2D= 9746. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 2.09D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 115 115 115 115 115 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -459.288604882396 -458.825760755944 0.462844126451 -459.267973874616 -0.442213118672 -459.435641804876 -0.167667930260 -459.452384771596 -0.016742966719 -459.471113172401 -0.018728400806 -459.472307037691 -0.001193865290 -459.472391015872 -0.000083978181 -459.472408840659 -0.000017824786 -459.472410415277 -0.000001574618 -459.472421428045 -0.000011012768 -459.472421176945 0.000000251100 -459.472421521715 -0.000000344770 -459.472421532928 -0.000000011213 -459.472421539939 -0.000000007011 -459.472421540691 -0.000000000752 -459.472421540725 -0.000000000034 -459.472421540727 -0.000000000002 -459.472421541 18 4.572906186162e+02 -1.993562186119e+03 6.161019955698e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24047150. IVT= 60538 IEndB= 60538 NGot= 939524096 MDV= 916435268 LenX= 916435268 LenY= 916421371 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= 6786 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523796 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24038666. 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.05D-15 1.75D-09 XBig12= 8.20D+02 2.74D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.05D-15 1.75D-09 XBig12= 2.03D+02 2.70D+00. 54 vectors produced by pass 2 Test12= 5.05D-15 1.75D-09 XBig12= 1.04D+00 1.41D-01. 54 vectors produced by pass 3 Test12= 5.05D-15 1.75D-09 XBig12= 4.06D-04 2.36D-03. 36 vectors produced by pass 4 Test12= 5.05D-15 1.75D-09 XBig12= 3.56D-08 3.75D-05. 6 vectors produced by pass 5 Test12= 5.05D-15 1.75D-09 XBig12= 3.12D-12 2.44D-07. 2 vectors produced by pass 6 Test12= 5.05D-15 1.75D-09 XBig12= 9.49D-16 3.92D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 260 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.269 3.168 90.128 0.037 0.018 42.986 405.338 -0.942 193.143 0.124 0.077 62.813 (Enter /mnt/data/applications/G09/g09/l716.exe) PT394.400S 2017-11-17T20:38:39.000+01:00 -18.84370 -18.74216 -9.98158 -9.97828 -9.97538 -9.93305 -9.92934 -9.92854 -9.91252 -9.89361 -1.03214 -0.93430 -0.75366 -0.74388 -0.69130 -0.66073 -0.58593 -0.56093 -0.51373 -0.48854 -0.46920 -0.42837 -0.41052 -0.40901 -0.38837 -0.38490 -0.37626 -0.36382 -0.34645 -0.33147 -0.32356 -0.31498 -0.27841 -0.26638 -0.20633 -0.19421 -0.10911 -0.03427 0.00257 0.04473 0.05994 0.09144 0.10310 0.10563 0.12043 0.12388 0.13296 0.14564 0.16285 0.16657 0.18455 0.20411 0.22085 0.23349 0.24930 0.25002 0.26074 0.26867 0.27904 0.29062 0.30323 0.31307 0.31637 0.33574 0.33999 0.34400 0.36070 0.36868 0.38532 0.39129 0.40603 0.42063 0.42803 0.44598 0.46806 0.47704 0.52659 0.55459 0.57764 0.58508 0.61551 0.63205 0.68604 0.71612 0.76410 0.77891 0.78482 0.81276 0.83530 0.85454 0.88861 0.91197 0.92872 0.96342 1.05096 1.05135 1.06968 1.10286 1.12026 1.19396 1.24500 1.29498 1.34322 1.35655 1.64569 1.70040 22.28337 22.41536 22.45358 22.52670 22.60263 22.62589 22.69541 22.73576 41.48746 41.54136 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O C C C C C C C C H H H H H H H H -0.238089 -0.245195 0.347427 -0.251542 -0.379249 -0.277509 -0.250401 -0.157646 0.192878 -0.781602 0.278517 0.265751 0.249921 0.259130 0.264919 0.234443 0.253801 0.234447 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O C C C C C C C C -0.238089 -0.245195 0.347427 0.026975 -0.113499 -0.027588 0.008729 0.107273 0.192878 -0.058911 0.00000 1.38253365e+00 -8.06255518e-01 1.70978350e-03 1.89269418e+02 3.16840655e+00 9.01280856e+01 3.70880732e-02 1.81707428e-02 4.29859733e+01 -14.3557 -6.7754 -5.2673 -0.0006 -0.0004 0.0004 58.0737 81.6698 90.2538 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 58.0148 81.6519 90.2507 94.8972 172.9693 224.2482 313.8239 332.8947 473.8937 556.8172 564.7227 585.5027 656.5375 733.8274 740.6646 816.6379 868.5978 871.4459 873.9107 888.9623 901.1083 955.1872 993.2252 1020.3528 1023.9602 1054.7997 1134.8145 1170.4068 1199.7901 1254.9818 1276.8656 1306.5145 1364.8818 1371.3818 1442.3693 1454.6151 1466.8501 1539.4479 1567.8676 1654.3775 2979.0216 3061.2412 3116.5706 3125.7446 3140.3258 3222.8900 3237.7405 3268.7170 3.5446 1.2372 4.3699 3.4069 3.2031 7.7170 3.5478 2.9126 3.4428 2.6124 5.1399 2.9238 4.2295 4.9512 1.2661 1.3141 6.5581 1.6329 4.1970 1.4329 3.7386 1.7426 1.1223 1.5906 1.8248 2.4590 1.6139 1.6125 1.8635 2.4450 1.7682 2.0314 1.2675 2.5953 1.1014 1.0502 5.0382 5.6816 6.9537 6.6132 1.0375 1.0964 1.0906 1.0992 1.0912 1.0924 1.0982 1.1084 0.0070 0.0049 0.0210 0.0181 0.0565 0.2286 0.2059 0.1902 0.4555 0.4772 0.9658 0.5906 1.0741 1.5709 0.4092 0.5163 2.9152 0.7306 1.8885 0.6672 1.7886 0.9368 0.6523 0.9757 1.1272 1.6119 1.2246 1.3014 1.5805 2.2689 1.6985 2.0430 1.3912 2.8758 1.3500 1.3092 6.3870 7.9332 10.0712 10.6642 5.4250 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