Gaussian 09 GINC-KIMIK2101 CBGUSER 000110725 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 116.0737 0 1 AuxInfo=1/0/N:9,8,7,4,3,6,5,2,1/rA:21OOCCCCCCCHHHHHHHHHHHH/rB:;;;s1s3s4;s2s3;s4s6;s3;s4s8;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14815.inp" -scrdir="/scratch/" chk=000110725.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000110725 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 12 12 12 12 12 12 12 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 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 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 (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 1 1 2 2 3 3 3 3 4 4 4 4 5 6 6 7 7 8 8 8 9 9 5 20 6 21 5 6 8 10 5 7 9 11 12 7 13 14 15 9 16 17 18 19 1.4118 0.9723 1.4206 0.9723 1.535 1.5429 1.5409 1.0925 1.5296 1.5415 1.5427 1.0919 1.0957 1.5414 1.0947 1.0958 1.0949 1.5369 1.0946 1.0958 1.0958 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 5 5 5 6 6 8 5 5 5 7 7 9 1 1 1 3 3 4 2 2 2 3 3 7 4 4 4 6 6 14 3 3 3 9 9 16 4 4 4 8 8 18 1 2 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 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 20 21 6 8 10 8 10 10 7 9 11 9 11 11 3 4 12 4 12 12 3 7 13 7 13 13 6 14 15 14 15 15 9 16 17 16 17 17 8 18 19 18 19 19 107.3203 107.3566 101.9596 102.2378 114.6501 108.0734 115.0942 113.4621 101.268 102.6581 115.7713 108.9371 114.3279 112.6847 113.0548 113.7337 109.3948 93.2394 113.6617 113.0942 110.4932 109.601 108.4918 102.9953 113.133 112.0345 102.6616 110.9773 111.4541 111.6745 111.6027 108.4382 102.825 112.5552 111.1308 112.0187 110.3289 107.9703 103.0426 111.0597 112.4449 110.1959 112.032 108.0489 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 20 20 20 21 21 21 6 6 6 8 8 8 10 10 10 5 5 5 8 8 8 10 10 10 5 5 5 6 6 6 10 10 10 7 7 7 9 9 9 11 11 11 5 5 5 9 9 9 11 11 11 5 5 5 7 7 7 11 11 11 2 2 2 3 3 3 13 13 13 3 3 3 16 16 16 17 17 17 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 5 5 5 6 6 6 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 3 4 12 3 7 13 1 4 12 1 4 12 1 4 12 2 7 13 2 7 13 2 7 13 9 16 17 9 16 17 9 16 17 1 3 12 1 3 12 1 3 12 6 14 15 6 14 15 6 14 15 8 18 19 8 18 19 8 18 19 4 14 15 4 14 15 4 14 15 4 18 19 4 18 19 4 18 19 -63.0824 -167.8094 64.6699 -62.0071 -174.8325 62.5508 -173.4315 -55.9016 61.0818 -61.689 55.8409 172.8242 61.5258 179.0557 -63.9609 -83.1594 33.8284 154.9786 169.5605 -73.4517 47.6986 41.5881 158.5759 -80.2739 -36.4816 -157.2055 81.5505 70.6056 -50.1183 -171.3623 -160.4942 78.7818 -42.4622 174.5323 57.5728 -59.8875 61.9569 -55.0026 -172.4629 -61.2289 -178.1884 64.3513 -38.3484 81.0937 -157.9339 69.3848 -171.1731 -50.2007 -163.5605 -44.1184 76.854 34.4512 -83.5141 155.269 -72.3339 169.7007 48.4839 159.6805 41.7152 -79.5017 120.2355 1.2805 -120.2823 2.6171 -116.338 122.0992 -119.2782 121.7668 0.204 1.3016 119.8715 -119.7977 122.3928 -119.0372 1.2936 -117.2938 1.2761 121.6069 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 126 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 21 21 21 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= 3081 NPrTT= 15450 LenC2= 3042 LenP2D= 11396. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.39D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00266 0.00288 0.00664 0.01112 0.01789 0.02166 0.02657 0.02751 0.03255 0.04025 0.04279 0.04557 0.04761 0.05041 0.05083 0.05320 0.05390 0.05789 0.05868 0.06200 0.06684 0.06816 0.06891 0.06905 0.08018 0.08639 0.09056 0.09383 0.10148 0.10497 0.11350 0.13059 0.16174 0.16998 0.17631 0.23164 0.24249 0.25780 0.25996 0.26236 0.28362 0.29259 0.30122 0.34049 0.34123 0.34168 0.34189 0.34231 0.34278 0.34364 0.34522 0.34591 0.34713 0.39025 0.43290 0.52875 0.53168 RFO step: Lambda=-1.34659835D-07. 1 2 3 0.00071776 0.00000114 0.00000000 0.00000112 0.00000019 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2.76973 1.86984 2.79439 1.87298 2.94706 2.93993 2.94717 2.08686 2.92814 2.94090 2.94234 2.07999 2.09455 2.95613 2.09654 2.08699 2.08480 2.97521 2.09019 2.08353 2.08301 2.08791 1.90225 1.89787 1.75737 1.78148 2.03494 1.87950 1.98389 1.99987 1.75570 1.77763 2.01092 1.89777 1.99571 1.99922 2.00941 1.92653 1.93947 1.65245 1.95348 1.96637 1.97000 1.86802 1.91542 1.79975 1.93447 1.97380 1.81013 1.95480 1.95901 1.88299 1.96684 1.88907 1.80406 1.94591 1.93296 1.96853 1.93040 1.88233 1.79810 1.92786 1.94586 1.92953 1.96936 1.89246 -1.29663 -3.14122 0.94724 -1.19737 3.11783 0.96976 -2.99738 -0.98832 1.04891 -1.06201 0.94705 2.98428 1.13100 3.14005 -1.10590 -1.38934 0.62007 2.73721 3.03552 -1.23826 0.87888 0.80037 2.80978 -1.35627 -0.57656 -2.69585 1.49126 1.26483 -0.85446 -2.95054 -2.79243 1.37146 -0.72461 3.06023 0.98311 -1.04349 1.10707 -0.97005 -2.99665 -1.06782 3.13824 1.11164 -0.61931 1.40662 -2.74730 1.23950 -3.01776 -0.88849 -2.78494 -0.75901 1.37026 0.63553 -1.42557 2.75220 -1.20817 3.01391 0.90850 2.81822 0.75711 -1.34830 2.07843 0.00245 -2.08200 -0.00306 -2.07904 2.11970 -2.09331 2.11391 0.02945 -0.03253 2.02741 -2.13315 2.07145 -2.15180 -0.02918 -2.10211 -0.04218 2.08045 -0.00005 0.00002 -0.00007 0.00006 0.00006 -0.00002 -0.00005 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00006 0.00002 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00004 0.00004 0.00003 0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00036 0.00006 -0.00051 0.00010 0.00052 -0.00013 -0.00011 0.00007 -0.00004 0.00006 0.00021 0.00000 0.00013 0.00016 0.00016 0.00008 0.00000 -0.00001 -0.00003 0.00007 -0.00001 0.00009 0.00016 0.00014 -0.00001 0.00000 -0.00016 0.00022 -0.00002 -0.00002 -0.00009 0.00027 -0.00007 -0.00012 -0.00016 0.00017 0.00020 0.00003 0.00033 -0.00017 -0.00042 -0.00005 0.00035 -0.00005 0.00026 -0.00004 -0.00034 -0.00019 0.00000 -0.00004 0.00012 -0.00022 0.00007 0.00005 0.00003 0.00038 -0.00032 -0.00002 -0.00026 0.00016 -0.00002 0.00035 -0.00026 0.00001 -0.00005 -0.00002 -0.00171 -0.00163 -0.00182 0.00171 0.00161 0.00171 -0.00015 -0.00014 -0.00041 0.00009 0.00009 -0.00017 -0.00003 -0.00002 -0.00029 -0.00019 -0.00011 -0.00053 -0.00026 -0.00018 -0.00060 -0.00041 -0.00033 -0.00074 -0.00049 -0.00068 -0.00092 -0.00042 -0.00062 -0.00086 -0.00027 -0.00047 -0.00071 0.00039 0.00024 0.00081 0.00046 0.00031 0.00088 0.00010 -0.00005 0.00052 -0.00042 -0.00070 -0.00057 -0.00019 -0.00047 -0.00035 -0.00019 -0.00047 -0.00035 -0.00046 -0.00063 -0.00067 -0.00044 -0.00060 -0.00064 -0.00026 -0.00042 -0.00046 0.00060 0.00075 0.00079 0.00024 0.00039 0.00043 0.00077 0.00092 0.00096 0.00066 0.00106 0.00101 0.00113 0.00153 0.00148 0.00114 0.00154 0.00148 -0.00003 -0.00004 -0.00001 0.00001 0.00004 0.00003 -0.00020 0.00002 -0.00003 -0.00005 -0.00011 0.00002 -0.00003 0.00014 -0.00003 -0.00002 -0.00002 0.00015 0.00003 -0.00004 0.00002 -0.00005 -0.00012 0.00000 0.00009 -0.00004 0.00011 -0.00032 0.00009 0.00003 0.00009 -0.00026 -0.00011 0.00014 0.00009 0.00002 -0.00002 -0.00016 0.00007 0.00011 0.00004 -0.00004 -0.00003 0.00005 -0.00014 0.00004 -0.00001 0.00010 0.00000 -0.00001 0.00008 -0.00013 0.00003 0.00002 0.00003 0.00002 -0.00017 0.00008 0.00003 0.00000 0.00001 0.00003 -0.00012 0.00006 -0.00003 0.00004 -0.00181 -0.00183 -0.00171 0.00196 0.00190 0.00183 0.00041 0.00028 0.00030 0.00009 -0.00004 -0.00002 0.00017 0.00004 0.00006 -0.00035 -0.00028 -0.00014 -0.00025 -0.00019 -0.00005 -0.00011 -0.00004 0.00010 0.00044 0.00031 0.00041 0.00042 0.00030 0.00039 0.00030 0.00018 0.00028 -0.00017 -0.00015 -0.00023 -0.00027 -0.00025 -0.00033 -0.00005 -0.00003 -0.00011 0.00000 -0.00017 -0.00008 -0.00021 -0.00037 -0.00028 0.00002 -0.00015 -0.00006 0.00046 0.00037 0.00038 0.00042 0.00033 0.00034 0.00016 0.00007 0.00007 0.00017 0.00024 0.00029 0.00016 0.00023 0.00028 0.00010 0.00017 0.00021 -0.00054 -0.00047 -0.00039 -0.00045 -0.00039 -0.00031 -0.00037 -0.00031 -0.00023 -0.00039 0.00002 -0.00051 0.00011 0.00057 -0.00010 -0.00032 0.00009 -0.00007 0.00001 0.00009 0.00002 0.00010 0.00030 0.00013 0.00006 -0.00002 0.00015 0.00000 0.00003 0.00001 0.00004 0.00005 0.00014 0.00008 -0.00003 -0.00005 -0.00009 0.00007 0.00002 0.00000 0.00001 -0.00017 0.00002 -0.00006 0.00019 0.00018 -0.00013 0.00040 -0.00006 -0.00038 -0.00009 0.00032 0.00000 0.00012 0.00000 -0.00035 -0.00009 -0.00001 -0.00005 0.00021 -0.00035 0.00010 0.00007 0.00006 0.00040 -0.00049 0.00007 -0.00022 0.00016 0.00000 0.00038 -0.00038 0.00007 -0.00008 0.00002 -0.00352 -0.00346 -0.00354 0.00367 0.00351 0.00354 0.00026 0.00014 -0.00011 0.00018 0.00005 -0.00019 0.00015 0.00002 -0.00023 -0.00054 -0.00040 -0.00067 -0.00051 -0.00037 -0.00065 -0.00052 -0.00037 -0.00065 -0.00005 -0.00037 -0.00051 0.00000 -0.00032 -0.00046 0.00003 -0.00029 -0.00043 0.00022 0.00009 0.00058 0.00019 0.00006 0.00055 0.00005 -0.00008 0.00040 -0.00042 -0.00086 -0.00065 -0.00040 -0.00084 -0.00063 -0.00018 -0.00062 -0.00041 0.00000 -0.00026 -0.00029 -0.00002 -0.00027 -0.00030 -0.00010 -0.00036 -0.00039 0.00077 0.00099 0.00107 0.00040 0.00062 0.00071 0.00087 0.00109 0.00117 0.00012 0.00059 0.00062 0.00068 0.00114 0.00117 0.00076 0.00123 0.00126 2.76934 1.86986 2.79387 1.87309 2.94763 2.93983 2.94685 2.08695 2.92807 2.94091 2.94243 2.08001 2.09465 2.95643 2.09667 2.08705 2.08478 2.97535 2.09019 2.08356 2.08302 2.08796 1.90230 1.89801 1.75746 1.78145 2.03489 1.87941 1.98396 1.99988 1.75570 1.77765 2.01074 1.89780 1.99564 1.99940 2.00959 1.92640 1.93987 1.65239 1.95310 1.96627 1.97033 1.86802 1.91554 1.79974 1.93412 1.97372 1.81012 1.95475 1.95922 1.88264 1.96694 1.88915 1.80412 1.94631 1.93247 1.96859 1.93018 1.88249 1.79810 1.92823 1.94549 1.92960 1.96928 1.89248 -1.30015 3.13850 0.94371 -1.19369 3.12134 0.97330 -2.99712 -0.98819 1.04880 -1.06183 0.94710 2.98409 1.13114 3.14007 -1.10612 -1.38988 0.61967 2.73654 3.03500 -1.23863 0.87824 0.79985 2.80941 -1.35691 -0.57661 -2.69623 1.49074 1.26483 -0.85479 -2.95100 -2.79240 1.37117 -0.72505 3.06045 0.98320 -1.04292 1.10726 -0.96999 -2.99611 -1.06777 3.13817 1.11205 -0.61974 1.40575 -2.74795 1.23910 -3.01860 -0.88912 -2.78512 -0.75963 1.36985 0.63553 -1.42583 2.75191 -1.20819 3.01364 0.90819 2.81812 0.75675 -1.34869 2.07919 0.00344 -2.08093 -0.00266 -2.07841 2.12040 -2.09244 2.11499 0.03062 -0.03240 2.02800 -2.13253 2.07212 -2.15066 -0.02801 -2.10135 -0.04094 2.08171 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000017 0.005052 0.000718 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.947697e-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 1 1 2 2 3 3 3 3 4 4 4 4 5 6 6 7 7 8 8 8 9 9 5 20 6 21 5 6 8 10 5 7 9 11 12 7 13 14 15 9 16 17 18 19 1.4657 0.9895 1.4787 0.9911 1.5595 1.5557 1.5596 1.1043 1.5495 1.5563 1.557 1.1007 1.1084 1.5643 1.1094 1.1044 1.1032 1.5744 1.1061 1.1026 1.1023 1.1049 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 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 5 6 5 5 5 6 6 8 5 5 5 7 7 9 1 1 1 3 3 4 2 2 2 3 3 7 4 4 4 6 6 14 3 3 3 9 9 16 4 4 4 8 8 18 1 2 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 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 20 21 6 8 10 8 10 10 7 9 11 9 11 11 3 4 12 4 12 12 3 7 13 7 13 13 6 14 15 14 15 15 9 16 17 16 17 17 8 18 19 18 19 19 108.9909 108.7399 100.6901 102.0715 116.5937 107.6874 113.6686 114.5839 100.5941 101.8509 115.217 108.7345 114.3457 114.5467 115.1308 110.3819 111.1237 94.6783 111.9262 112.6645 112.8728 107.0297 109.7457 103.1178 110.8368 113.0906 103.7125 112.0016 112.243 107.8873 112.6916 108.236 103.3648 111.4923 110.7503 112.7883 110.6039 107.8493 103.0236 110.4581 111.4898 110.5536 112.8358 108.43 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 20 20 20 21 21 21 6 6 6 8 8 8 10 10 10 5 5 5 8 8 8 10 10 10 5 5 5 6 6 6 10 10 10 7 7 7 9 9 9 11 11 11 5 5 5 9 9 9 11 11 11 5 5 5 7 7 7 11 11 11 2 2 2 3 3 3 13 13 13 3 3 3 16 16 16 17 17 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 5 5 5 6 6 6 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 3 4 12 3 7 13 1 4 12 1 4 12 1 4 12 2 7 13 2 7 13 2 7 13 9 16 17 9 16 17 9 16 17 1 3 12 1 3 12 1 3 12 6 14 15 6 14 15 6 14 15 8 18 19 8 18 19 8 18 19 4 14 15 4 14 15 4 14 15 4 18 19 4 18 19 4 18 -74.2914 180.0211 54.273 -68.604 178.6384 55.5631 -171.7371 -56.6268 60.0982 -60.8485 54.2619 170.9869 64.8014 179.9118 -63.3632 -79.6034 35.5273 156.8305 173.9223 -70.947 50.3562 45.8577 160.9884 -77.7084 -33.0342 -154.461 85.4427 72.4697 -48.9571 -169.0534 -159.9942 78.579 -41.5173 175.3384 56.328 -59.7877 63.4304 -55.58 -171.6957 -61.1814 179.8081 63.6924 -35.4841 80.5931 -157.4086 71.018 -172.9048 -50.9066 -159.5655 -43.4883 78.5099 36.4133 -81.6794 157.6894 -69.223 172.6843 52.0531 161.4719 43.3792 -77.252 119.085 0.1405 -119.2899 -0.1755 -119.12 121.4496 -119.9376 121.1179 1.6875 -1.8636 116.1621 -122.2205 118.6852 -123.2891 -1.6717 -120.4422 -2.4165 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 116.0737 AuxInfo=1/0/N:9,8,7,4,3,6,5,2,1/rA:21OOCCCCCCCHHHHHHHHHHHH/rB:;;;s1s3s4;s2s3;s4s6;s3;s4s8;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.327446 0.000000 2.458948 2.435852 0.000000 2.463915 3.410299 2.227319 0.000000 1.411773 3.018507 1.534952 1.529553 0.000000 3.695678 1.420562 1.542942 2.407050 2.391295 0.000000 3.687927 2.421375 2.413758 1.541527 2.374295 1.541407 0.000000 2.815893 3.753995 1.540915 2.410818 2.394412 2.496053 2.958703 0.000000 2.835503 4.235772 2.405766 1.542715 2.398679 2.917252 2.509945 1.536863 0.000000 2.812938 2.654837 1.092462 3.265594 2.224481 2.236939 3.396639 2.215479 3.383709 0.000000 2.834015 4.245396 3.271114 1.091911 2.232507 3.398126 2.226073 3.380044 2.207154 4.260492 0.000000 2.054501 2.758086 2.215074 2.203358 1.095685 2.661753 2.623460 3.401444 3.401093 2.650407 2.655079 0.000000 4.555576 2.050050 2.214964 3.166780 3.355112 1.094665 2.200062 2.679910 3.256116 2.755232 4.165815 3.742960 0.000000 4.123048 2.443856 3.148678 2.187847 2.794081 2.196475 1.095838 3.958356 3.471860 3.999628 2.501399 2.607956 2.951152 0.000000 4.548588 3.172153 3.189649 2.193097 3.338150 2.194845 1.094870 3.323262 2.688973 4.192837 2.699604 3.702541 2.355186 1.777232 0.000000 3.902507 3.974741 2.206019 3.192397 3.360720 2.687530 3.336117 1.094604 2.195790 2.715055 4.177465 4.282039 2.405841 4.395090 3.428786 0.000000 2.693849 4.584637 2.189178 3.140726 2.820952 3.462794 3.956565 1.095763 2.175487 2.481694 3.974505 3.850272 3.682608 4.897358 4.378927 1.771711 0.000000 2.743970 5.183841 3.154214 2.189873 2.844016 3.930560 3.470348 2.173798 1.095759 4.000451 2.465916 3.868648 4.322180 4.322003 3.673201 2.916930 2.295945 0.000000 3.922911 4.640629 3.169339 2.206357 3.356322 3.256919 2.692638 2.196055 1.094736 4.165078 2.709267 4.269509 3.305589 3.689805 2.407427 2.358014 2.932415 1.772697 0.000000 0.972297 4.425264 2.640102 3.275772 1.937984 3.998140 4.298038 3.202107 3.600169 2.595110 3.744778 2.318069 4.841932 4.690364 5.222362 4.223159 2.914270 3.558693 4.688004 0.000000 4.623300 0.972325 2.599451 4.094518 3.468722 1.946154 3.258346 3.925615 4.715681 2.425664 5.010422 3.265185 2.299002 3.403076 3.963066 4.045664 4.629822 5.633478 5.164948 4.536185 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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 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 -18.75427 -18.75347 -9.94232 -9.93472 -9.89375 -9.89066 -9.88458 -9.88316 -9.87784 -0.94910 -0.94338 -0.79417 -0.67159 -0.65270 -0.62512 -0.53680 -0.51705 -0.48345 -0.46965 -0.46109 -0.45124 -0.39968 -0.38762 -0.34789 -0.34050 -0.33130 -0.32157 -0.31374 -0.29640 -0.28445 -0.27327 -0.25958 -0.25135 -0.22499 -0.20326 0.03671 0.05622 0.09902 0.10682 0.11263 0.12092 0.12974 0.13682 0.14523 0.15311 0.16813 0.17942 0.18337 0.19322 0.19941 0.21811 0.22239 0.23516 0.24770 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-0.79355 1.54680 -0.45502 -0.20259 0.43435 -0.01385 -0.74625 0.61505 0.11245 -0.04171 0.31747 0.36773 -0.09875 -0.02244 -0.21772 -0.10214 0.15714 0.00953 0.19104 -0.46729 -0.13113 0.38307 0.25085 -0.01407 -0.00093 0.01434 0.04655 -0.01151 0.04739 0.01629 0.01225 0.00513 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 H 1S 2S 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 19 H 1S 2S 20 H 1S 2S 21 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 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 H 1S|2S|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|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13226 0.85951 0.94082 0.90534 1.09640 1.11040 1.26775 0.36317 0.29876 0.45715 1.13229 0.85947 0.94416 0.90051 1.18919 1.15289 1.12581 0.40969 0.35965 0.35518 1.17432 0.81400 0.72774 0.56947 0.87641 0.87933 0.87876 0.08675 0.20441 0.10652 1.17431 0.81408 0.72751 0.56012 0.87039 0.84436 0.91610 0.04349 0.01106 0.19769 1.17437 0.81406 0.74045 0.53759 0.76375 0.90846 0.90691 0.04366 0.15457 0.09113 1.17440 0.81409 0.74374 0.54567 0.80913 0.83559 0.91978 0.07686 -0.00055 0.17611 1.17425 0.81418 0.72585 0.61853 0.87590 0.92646 0.88034 0.09799 0.24345 0.15094 1.17426 0.81424 0.72359 0.61426 0.90310 0.87856 0.89409 0.19510 0.13932 0.14942 1.17426 0.81424 0.72483 0.61623 0.92655 0.90404 0.84450 0.21721 0.16618 0.07348 0.52446 0.21288 0.52225 0.22384 0.52327 0.22425 0.52719 0.26543 0.51316 0.22728 0.51908 0.27102 0.51994 0.26978 0.51794 0.23888 0.51780 0.23043 0.52014 0.27611 0.49848 0.16424 0.49959 0.17023 0.4951 -0.4034 2.2190 2.3091 -62.2210 -49.1960 -52.6892 -0.0235 2.0858 -3.9706 -7.5189 5.5061 2.0129 -0.0235 2.0858 -3.9706 -1.2659 -18.3102 -5.3570 -0.9178 -0.1533 15.7671 5.9347 -3.2357 6.1107 0.0066 -698.5426 -324.8004 -296.8615 -12.4578 25.3912 23.2934 -8.4094 6.3779 -0.2283 -156.6818 -146.2603 -109.8081 -23.6167 -0.0117 -4.2600 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:9,8,7,4,3,6,5,2,1/rA:21OOCCCCCCCHHHHHHHHHHHH/rB:;;;s1s3s4;s2s3;s4s6;s3;s4s8;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.440336 0.000000 2.553774 2.528898 0.000000 2.476106 3.458692 2.286317 0.000000 1.465679 3.050658 1.559519 1.549505 0.000000 3.770471 1.478726 1.555742 2.454224 2.398446 0.000000 3.731134 2.447168 2.443784 1.556258 2.389474 1.564316 0.000000 2.899274 3.856508 1.559573 2.451107 2.425214 2.515340 2.955877 0.000000 2.828409 4.338822 2.458898 1.557017 2.411679 2.986159 2.530370 1.574412 0.000000 2.963593 2.753984 1.104320 3.341210 2.278936 2.240369 3.435039 2.254951 3.453105 0.000000 2.820572 4.254110 3.332691 1.100681 2.250715 3.440886 2.246270 3.446758 2.249384 4.338781 0.000000 2.132521 2.714997 2.225205 2.225549 1.108386 2.635084 2.632767 3.430537 3.424307 2.685476 2.667513 0.000000 4.634745 2.127440 2.208868 3.236737 3.370646 1.109441 2.244824 2.682122 3.348510 2.716873 4.245276 3.728183 0.000000 4.181878 2.364606 3.168979 2.220222 2.818324 2.174400 1.104389 3.965314 3.510072 4.022999 2.537455 2.617869 2.953642 0.000000 4.597227 3.211539 3.229627 2.222356 3.366946 2.235109 1.103227 3.324622 2.727353 4.235151 2.744754 3.723531 2.425202 1.788667 0.000000 3.999124 4.064461 2.218037 3.219629 3.386111 2.682196 3.298793 1.106080 2.247485 2.745046 4.232602 4.294414 2.372353 4.358111 3.386113 0.000000 2.819341 4.694725 2.205978 3.209985 2.884557 3.482971 3.976184 1.102557 2.217236 2.515413 4.080430 3.917990 3.668060 4.933773 4.397145 1.785118 0.000000 2.669354 5.266053 3.184302 2.199789 2.832469 3.986251 3.496008 2.216386 1.102280 4.047477 2.514710 3.873301 4.407502 4.368595 3.730511 2.995282 2.349803 0.000000 3.920571 4.779877 3.251751 2.214832 3.382253 3.367838 2.724909 2.247159 1.104877 4.262683 2.730715 4.301928 3.460902 3.733856 2.455443 2.431802 2.974093 1.790483 0.000000 0.989477 4.618506 2.855857 3.334597 2.017711 4.171389 4.404829 3.433047 3.694961 2.894888 3.727663 2.366034 5.037816 4.771800 5.347039 4.486327 3.191055 3.563451 4.797604 0.000000 4.856848 0.991137 2.779007 4.221215 3.594680 2.027489 3.318349 4.123567 4.906732 2.621562 5.096982 3.302511 2.362269 3.350205 4.021167 4.221807 4.841609 5.812488 5.382435 4.873873 0.000000 2.4783666 1.4762489 1.3406404 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= 114 114 114 114 114 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3081 NPrTT= 15450 LenC2= 3042 LenP2D= 11326. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.64D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 114 114 114 114 114 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -423.592124675665 -423.634082821210 -0.041958145545 -423.812594429611 -0.178511608401 -423.813509324863 -0.000914895253 -423.816175915056 -0.002666590193 -423.816190425962 -0.000014510906 -423.816195685630 -0.000005259668 -423.816390787128 -0.000195101497 -423.816390928737 -0.000000141610 -423.816390958200 -0.000000029463 -423.816390995784 -0.000000037584 -423.816390996282 -0.000000000497 -423.816390996334 -0.000000000052 -423.816390996334 0.000000000000 -423.816390996 14 4.224158307931e+02 -2.001079186938e+03 6.495596966442e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22533949. IVT= 59176 IEndB= 59176 NGot= 2818572288 MDV= 2797025823 LenX= 2797025823 LenY= 2797012386 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.94798401e-01 -1.58708771e-01 8.73033276e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.031991534 0.000676038 -0.004847285 0.023123018 -0.014765887 -0.021007407 0.003478851 0.002335156 0.012843569 -0.009589619 0.008218728 -0.014057879 0.019000298 0.007211441 -0.003521088 -0.010510987 0.004657215 0.004350047 -0.004983923 0.005248612 -0.004064926 -0.001560618 -0.003045698 0.010073056 -0.008366771 0.004629608 -0.004919402 0.005297592 -0.005382111 0.006625684 -0.001223537 -0.000275369 -0.006811185 0.009897354 -0.001816144 -0.004026354 -0.002266495 0.008162476 0.009065222 0.005863434 -0.003402490 -0.000918023 0.001250031 0.005298882 -0.001860136 0.004320762 0.002073974 0.005703241 -0.002739932 -0.002029088 0.003320118 -0.004286296 0.000221207 -0.002444976 0.001567564 0.006210483 -0.002826414 -0.003706168 -0.014161002 0.007523889 0.007426977 -0.010066031 0.011800251 0.031991534 0.008795455 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -423.826586185547 -423.826604627299 -0.000018441752 -423.826604106553 0.000000520746 -423.826605039433 -0.000000932879 -423.826605046408 -0.000000006975 -423.826605048749 -0.000000002341 -423.826605048773 -0.000000000024 -423.826605048775 -0.000000000002 -423.826605049 8 4.217391105465e+02 -1.983881244108e+03 6.414886959006e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22532769. IVT= 59176 IEndB= 59176 NGot= 2818572288 MDV= 2797025823 LenX= 2797025823 LenY= 2797012386 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= 6555 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 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 -18.756859 -18.754728 -9.948102 -9.939748 -9.899119 -9.895040 -9.889099 -9.888271 -9.882666 -0.925200 -0.920486 -0.783158 -0.662446 -0.650260 -0.617630 -0.533834 -0.505891 -0.479763 -0.460123 -0.453617 -0.442793 -0.388711 -0.379159 -0.341926 -0.332379 -0.323750 -0.316814 -0.307926 -0.294247 -0.282587 -0.273237 -0.261674 -0.255143 -0.224385 -0.203455 0.033625 0.050012 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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 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 H 1S|2S|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|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13234 0.85945 0.94377 0.92134 1.06464 1.06670 1.30743 0.37272 0.27982 0.50862 1.13238 0.85940 0.94796 0.91625 1.15840 1.15925 1.11144 0.40870 0.39154 0.37104 1.17437 0.81405 0.72676 0.57453 0.86208 0.87305 0.87286 0.06803 0.17850 0.11185 1.17436 0.81410 0.72705 0.57327 0.86109 0.83743 0.90974 0.04688 0.01729 0.19446 1.17448 0.81405 0.73878 0.57084 0.74104 0.89623 0.89308 0.04085 0.15000 0.11022 1.17451 0.81408 0.74192 0.57106 0.79557 0.81677 0.90578 0.07832 0.02399 0.17128 1.17430 0.81419 0.72465 0.63269 0.87189 0.92002 0.86915 0.10092 0.23761 0.14704 1.17432 0.81426 0.72295 0.63269 0.89480 0.86914 0.88264 0.18247 0.13899 0.15337 1.17432 0.81425 0.72432 0.63310 0.92005 0.89779 0.82996 0.20366 0.16616 0.07748 0.51786 0.23713 0.51730 0.23665 0.51654 0.23959 0.51947 0.27821 0.50939 0.23696 0.51532 0.27540 0.51518 0.28325 0.51458 0.24795 0.51425 0.23822 0.51590 0.28793 0.49012 0.17461 0.49037 0.18085 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O C C C C C C C H H H H H H H H H H H H -0.456852 -0.456378 -0.256084 -0.155671 -0.129568 -0.093278 -0.492450 -0.465631 -0.441085 0.245014 0.246051 0.243877 0.202321 0.253657 0.209277 0.201569 0.237471 0.247536 0.196171 0.335271 0.328781 0.00000 2.56119906e-01 -2.17639594e-01 8.25130325e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6510 -0.5532 2.0973 2.2646 -60.9894 -48.7255 -53.0902 0.3226 2.8024 -3.3854 -6.7210 5.5428 1.1782 0.3226 2.8024 -3.3854 4.6752 -21.2879 -5.3855 -2.7210 -3.8477 16.7620 5.9659 -2.7758 3.9489 -1.0767 -709.3641 -322.9228 -303.6693 -12.6823 31.2533 33.3589 -7.6841 4.8865 -3.1490 -154.7712 -154.4689 -113.2142 -24.0184 3.2027 -3.2469 0 -423.826605 8.908E-9 4.091E-5 -4.9969152,4.1209649,0.8759503,0.2398605,2.0835148,-2.5169566 C01 [X(C7H12O2)] 0.2561199 -0.2176396 0.8251303 @ 0.000018672 0.000078298 -0.000012520 -0.000008204 0.000148144 -0.000039451 -0.000006479 0.000044929 0.000073277 -0.000000601 0.000030012 0.000017346 -0.000084810 -0.000072326 -0.000058782 0.000039211 -0.000103300 -0.000004291 -0.000074005 0.000065717 -0.000059668 0.000096854 -0.000008176 0.000008667 -0.000053996 -0.000016964 0.000000873 0.000016543 -0.000016042 0.000006304 -0.000000689 -0.000015667 -0.000003444 0.000031365 0.000001690 -0.000001947 0.000000926 0.000014138 0.000015809 0.000012412 -0.000014024 0.000006650 -0.000000986 0.000001647 0.000000368 -0.000002432 0.000004559 0.000009363 0.000003207 -0.000035561 -0.000005534 -0.000007738 -0.000008387 0.000028913 0.000010756 -0.000002128 0.000007313 0.000025127 -0.000032294 -0.000018122 -0.000015133 -0.000064265 0.000028876 116.0737 AuxInfo=1/0/N:9,8,7,4,3,6,5,2,1/rA:21OOCCCCCCCHHHHHHHHHHHH/rB:;;;s1s3s4;s2s3;s4s6;s3;s4s8;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2097 CBGUSER 000110725 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 116.0737 0 1 AuxInfo=1/0/N:9,8,7,4,3,6,5,2,1/rA:21OOCCCCCCCHHHHHHHHHHHH/rB:;;;s1s3s4;s2s3;s4s6;s3;s4s8;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29907.inp" -scrdir="/scratch/" chk=000110725-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000110725 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 12 12 12 12 12 12 12 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 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 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 (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| 0.000217 0.000063 0.008012 0.002263 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.091187e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 496.8268344500 114 264 114 35 35 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 21 21 21 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 0 116.0737 AuxInfo=1/0/N:9,8,7,4,3,6,5,2,1/rA:21OOCCCCCCCHHHHHHHHHHHH/rB:;;;s1s3s4;s2s3;s4s6;s3;s4s8;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.440336 0.000000 2.553774 2.528899 0.000000 2.476106 3.458692 2.286317 0.000000 1.465678 3.050658 1.559518 1.549504 0.000000 3.770471 1.478726 1.555743 2.454223 2.398446 0.000000 3.731134 2.447168 2.443785 1.556257 2.389474 1.564316 0.000000 2.899274 3.856509 1.559573 2.451107 2.425214 2.515340 2.955877 0.000000 2.828408 4.338822 2.458898 1.557017 2.411679 2.986159 2.530370 1.574413 0.000000 2.963593 2.753984 1.104320 3.341210 2.278937 2.240369 3.435039 2.254950 3.453105 0.000000 2.820572 4.254110 3.332690 1.100681 2.250715 3.440885 2.246270 3.446758 2.249384 4.338781 0.000000 2.132521 2.714997 2.225205 2.225549 1.108386 2.635083 2.632767 3.430537 3.424307 2.685476 2.667513 0.000000 4.634745 2.127441 2.208868 3.236736 3.370646 1.109440 2.244823 2.682122 3.348510 2.716872 4.245276 3.728182 0.000000 4.181878 2.364606 3.168979 2.220221 2.818324 2.174400 1.104389 3.965314 3.510072 4.022999 2.537455 2.617869 2.953642 0.000000 4.597227 3.211539 3.229627 2.222355 3.366946 2.235109 1.103226 3.324622 2.727353 4.235151 2.744754 3.723531 2.425202 1.788667 0.000000 3.999123 4.064462 2.218038 3.219629 3.386111 2.682197 3.298793 1.106080 2.247486 2.745045 4.232602 4.294413 2.372353 4.358111 3.386113 0.000000 2.819341 4.694726 2.205978 3.209984 2.884556 3.482971 3.976184 1.102557 2.217236 2.515413 4.080429 3.917990 3.668060 4.933773 4.397145 1.785117 0.000000 2.669354 5.266054 3.184302 2.199789 2.832468 3.986251 3.496008 2.216386 1.102279 4.047477 2.514710 3.873301 4.407502 4.368595 3.730511 2.995282 2.349803 0.000000 3.920572 4.779878 3.251751 2.214832 3.382253 3.367838 2.724909 2.247159 1.104877 4.262683 2.730716 4.301929 3.460902 3.733856 2.455444 2.431803 2.974093 1.790483 0.000000 0.989476 4.618507 2.855857 3.334597 2.017711 4.171389 4.404829 3.433047 3.694960 2.894889 3.727662 2.366034 5.037816 4.771800 5.347038 4.486327 3.191054 3.563450 4.797604 0.000000 4.856848 0.991137 2.779007 4.221215 3.594681 2.027489 3.318349 4.123566 4.906732 2.621561 5.096982 3.302511 2.362269 3.350206 4.021166 4.221806 4.841609 5.812488 5.382435 4.873873 0.000000 C7H12O2 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 0 116.0737 AuxInfo=1/0/N:9,8,7,4,3,6,5,2,1/rA:21OOCCCCCCCHHHHHHHHHHHH/rB:;;;s1s3s4;s2s3;s4s6;s3;s4s8;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 2.4783667 1.4762488 1.3406403 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= 3081 NPrTT= 15450 LenC2= 3042 LenP2D= 11326. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.64D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 114 114 114 114 114 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -423.617191663699 -423.651255479941 -0.034063816242 -423.820985788163 -0.169730308221 -423.823041292446 -0.002055504283 -423.826453114116 -0.003411821671 -423.826467693475 -0.000014579359 -423.826473693308 -0.000005999833 -423.826603075838 -0.000129382530 -423.826603196643 -0.000000120805 -423.826603287599 -0.000000090957 -423.826603327990 -0.000000040390 -423.826603329892 -0.000000001903 -423.826603329939 -0.000000000046 -423.826603329940 -0.000000000001 -423.826603329941 0.000000000000 -423.826603330 15 4.217390943896e+02 -1.983881207443e+03 6.414886752731e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22532961. IVT= 59368 IEndB= 59368 NGot= 2818572288 MDV= 2797025631 LenX= 2797025631 LenY= 2797012194 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= 6555 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 2818571960 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22534449. 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 4.19D-15 1.52D-09 XBig12= 6.68D+01 1.81D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.19D-15 1.52D-09 XBig12= 6.88D+00 3.86D-01. 63 vectors produced by pass 2 Test12= 4.19D-15 1.52D-09 XBig12= 1.22D-02 1.06D-02. 63 vectors produced by pass 3 Test12= 4.19D-15 1.52D-09 XBig12= 2.58D-06 1.61D-04. 30 vectors produced by pass 4 Test12= 4.19D-15 1.52D-09 XBig12= 2.61D-10 1.58D-06. 3 vectors produced by pass 5 Test12= 4.19D-15 1.52D-09 XBig12= 1.59D-14 1.47D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 285 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 78.965 -2.146 74.697 0.263 2.550 71.612 122.903 -3.417 119.549 0.312 3.119 115.478 (Enter /mnt/data/applications/G09/g09/l716.exe) PT424.100S Wed Aug 9 20:27:39 2017 -18.75686 -18.75473 -9.94810 -9.93975 -9.89912 -9.89504 -9.88910 -9.88827 -9.88267 -0.92520 -0.92049 -0.78316 -0.66245 -0.65026 -0.61763 -0.53383 -0.50589 -0.47976 -0.46012 -0.45361 -0.44279 -0.38871 -0.37916 -0.34193 -0.33238 -0.32375 -0.31681 -0.30793 -0.29425 -0.28259 -0.27324 -0.26167 -0.25514 -0.22439 -0.20346 0.03362 0.05001 0.09193 0.09995 0.10861 0.11942 0.12685 0.13019 0.13954 0.15094 0.15772 0.16370 0.17213 0.18789 0.19054 0.20842 0.21086 0.22874 0.24257 0.26358 0.28646 0.29256 0.30480 0.31457 0.31986 0.33349 0.34390 0.36455 0.38390 0.41862 0.42502 0.43366 0.44104 0.45168 0.45364 0.47011 0.47577 0.48574 0.51475 0.52647 0.56375 0.59804 0.63436 0.68828 0.70924 0.77344 0.78813 0.82896 0.87510 0.88887 0.92423 0.96059 0.98656 0.99125 1.01665 1.03114 1.04759 1.06433 1.11045 1.12244 1.16641 1.19263 1.19929 1.24885 1.25945 1.33592 1.43891 1.45043 1.76603 1.76808 22.44304 22.57496 22.60671 22.61107 22.66104 22.67102 22.68308 41.53783 41.54906 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 O O C C C C C C C H H H H H H H H H H H H -0.456850 -0.456372 -0.256040 -0.155606 -0.129602 -0.093334 -0.492500 -0.465640 -0.441133 0.245025 0.246051 0.243884 0.202333 0.253669 0.209291 0.201572 0.237467 0.247547 0.196183 0.335273 0.328783 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O C C C C C C C -0.121577 -0.127589 -0.011015 0.090445 0.114282 0.108999 -0.029540 -0.026601 0.002597 0.00000 -2.62810362e-01 2.01314976e-01 8.27174843e-01 7.89650078e+01 -2.14616278e+00 7.46972518e+01 2.62520243e-01 2.55044690e+00 7.16119923e+01 -15.0633 -0.0008 -0.0006 -0.0004 18.1166 23.1962 122.4866 209.2991 238.7800 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 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 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