Gaussian 09 GINC-KIMIK2123 CBGUSER 000070612 EM64L-G09RevD.01 9-Jun-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 100.07430000000001 0 1 AuxInfo=1/0/N:5,8,3,2,4,7,6,1/CRV:2.3,6.3,7.3,8.1/rA:20O1CCCCC3C3C3HHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s6;s6;s2;s2;s3;s3;s4;s4;s5;s5;s5;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9566.inp" -scrdir="/scratch/" chk=000070612.chk nprocshared=8 mem=31GB #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 000070612 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 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 (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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 7 3 4 9 10 5 11 12 6 13 14 15 16 17 7 8 18 19 20 1.2252 1.5291 1.5317 1.0972 1.0973 1.5205 1.0962 1.0962 1.5022 1.098 1.0969 1.0947 1.0945 1.0946 1.4844 1.3394 1.1034 1.0855 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 9 2 2 2 5 5 11 2 2 2 6 6 13 3 3 3 15 15 16 4 4 7 1 1 6 6 6 19 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 4 9 10 9 10 10 5 11 12 11 12 12 6 13 14 13 14 14 15 16 17 16 17 17 7 8 8 6 18 18 19 20 20 111.2385 109.5266 109.3913 109.8934 109.7204 106.9728 111.5005 109.8461 109.8757 109.2239 109.0567 107.236 112.1294 109.1301 110.2406 109.4955 109.9857 105.6478 111.0065 110.2597 110.9888 108.0712 108.3194 108.0893 119.3133 123.8532 116.8068 123.0618 121.0006 115.9374 120.6804 122.3944 116.925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 9 9 9 10 10 10 3 3 3 9 9 9 10 10 10 2 2 2 11 11 11 12 12 12 2 2 13 13 14 14 4 4 8 8 4 4 7 7 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 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 8 8 8 8 5 11 12 5 11 12 5 11 12 6 13 14 6 13 14 6 13 14 15 16 17 15 16 17 15 16 17 7 8 7 8 7 8 1 18 1 18 19 20 19 20 178.6297 -60.1448 57.5949 -59.6903 61.5352 179.2748 57.258 178.4836 -63.7768 -178.7639 59.7436 -55.8624 59.7699 -61.7225 -177.3286 -57.5847 -179.0771 65.3168 -60.339 179.9297 60.1873 178.0739 58.3425 -61.3998 61.1725 -58.5589 -178.3012 90.3548 -91.5866 -148.3626 29.696 -32.6905 145.3681 -1.6298 178.5698 -179.8235 0.3762 1.0589 -179.1022 179.1622 -0.9988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 103 120 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 20 20 20 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= 2628 NPrTT= 13084 LenC2= 2528 LenP2D= 9151. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 1.86D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00184 0.00349 0.00371 0.00495 0.00977 0.01499 0.02820 0.03015 0.03581 0.03587 0.04157 0.04773 0.04939 0.05036 0.05555 0.05630 0.07114 0.08135 0.08449 0.08818 0.12135 0.12229 0.12846 0.15257 0.15925 0.16000 0.16003 0.16009 0.16321 0.20465 0.21897 0.21987 0.22815 0.24749 0.24820 0.28173 0.29668 0.31441 0.32322 0.33087 0.33464 0.33812 0.33970 0.33999 0.34107 0.34167 0.34189 0.34283 0.34369 0.34661 0.35357 0.35491 0.58819 0.82359 RFO step: Lambda=-1.73796389D-08. 1 2 0.00064631 0.00000023 0.00000020 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.38201 2.92010 2.93961 2.09529 2.09124 2.91729 2.09669 2.09535 2.86416 2.09144 2.09298 2.09024 2.08914 2.09097 2.81734 2.58215 2.11829 2.07076 2.07545 1.95770 1.91332 1.90940 1.90852 1.90422 1.86850 1.96620 1.90935 1.90271 1.91359 1.91172 1.85706 1.96755 1.90867 1.88371 1.91956 1.90064 1.88143 1.93555 1.94466 1.93935 1.88157 1.87881 1.88118 2.06310 2.17694 2.04314 2.17111 2.10969 2.00235 2.12944 2.11711 2.03664 -3.13902 -1.00596 1.01821 -1.01534 1.11771 -3.14130 1.02866 -3.12147 -1.09730 -3.11635 1.02568 -1.01658 1.04041 -1.10074 3.14018 -0.99787 -3.13902 1.10190 -1.03723 -3.13327 1.05180 3.11529 1.01925 -1.07887 1.08362 -1.01242 -3.11053 1.32601 -1.81121 -2.82213 0.32383 -0.76401 2.38195 0.03539 -3.11542 -3.11024 0.02214 -0.02065 3.12237 3.12527 -0.01489 0.00002 0.00000 -0.00005 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00004 0.00000 -0.00010 0.00004 0.00002 -0.00002 0.00003 0.00002 0.00003 0.00005 0.00006 0.00002 0.00002 0.00002 0.00004 -0.00003 0.00008 0.00002 0.00003 -0.00004 -0.00002 0.00000 0.00004 0.00002 -0.00001 -0.00005 0.00002 0.00000 0.00000 0.00000 0.00002 0.00013 0.00003 0.00004 -0.00005 -0.00009 -0.00008 -0.00001 -0.00004 0.00000 0.00002 0.00001 0.00002 0.00009 -0.00004 -0.00006 0.00002 0.00009 -0.00011 -0.00001 0.00002 -0.00001 -0.00017 -0.00018 -0.00014 -0.00014 -0.00016 -0.00012 -0.00017 -0.00019 -0.00014 0.00003 -0.00003 0.00002 0.00004 -0.00001 0.00004 0.00001 -0.00004 0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00001 -0.00025 -0.00025 -0.00015 -0.00015 -0.00033 -0.00032 0.00007 0.00001 0.00007 0.00000 0.00001 0.00009 0.00001 0.00009 0.00004 0.00001 -0.00013 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00004 -0.00004 0.00002 0.00000 -0.00003 0.00000 -0.00005 0.00004 -0.00001 -0.00001 0.00000 0.00003 -0.00004 -0.00002 0.00010 0.00002 -0.00011 0.00001 -0.00003 -0.00001 0.00005 0.00004 -0.00005 0.00001 0.00012 -0.00002 -0.00003 -0.00008 0.00000 0.00000 0.00004 -0.00003 0.00001 -0.00002 0.00000 -0.00003 0.00005 -0.00003 0.00004 -0.00006 0.00002 0.00008 -0.00005 -0.00002 -0.00024 -0.00020 -0.00028 -0.00012 -0.00008 -0.00016 -0.00027 -0.00024 -0.00032 -0.00035 -0.00040 -0.00045 -0.00039 -0.00045 -0.00049 -0.00033 -0.00039 -0.00044 -0.00019 -0.00023 -0.00024 -0.00019 -0.00022 -0.00023 -0.00018 -0.00021 -0.00022 -0.00022 -0.00034 -0.00008 -0.00020 -0.00015 -0.00027 -0.00041 -0.00034 -0.00029 -0.00023 -0.00010 0.00053 -0.00022 0.00041 -0.00001 0.00000 -0.00023 0.00004 0.00004 -0.00004 0.00003 0.00003 0.00007 0.00001 0.00008 0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00007 0.00001 0.00003 -0.00001 -0.00005 -0.00002 0.00015 0.00005 -0.00012 -0.00004 -0.00001 -0.00001 0.00005 0.00004 -0.00003 0.00014 0.00015 0.00003 -0.00008 -0.00017 -0.00008 -0.00001 -0.00001 -0.00003 0.00004 -0.00001 0.00002 0.00007 0.00002 -0.00008 0.00005 0.00004 -0.00009 0.00007 -0.00004 -0.00003 -0.00040 -0.00038 -0.00042 -0.00026 -0.00023 -0.00028 -0.00045 -0.00042 -0.00046 -0.00032 -0.00043 -0.00043 -0.00036 -0.00046 -0.00046 -0.00032 -0.00043 -0.00042 -0.00018 -0.00021 -0.00022 -0.00017 -0.00021 -0.00021 -0.00019 -0.00023 -0.00023 -0.00047 -0.00059 -0.00023 -0.00035 -0.00048 -0.00060 -0.00033 -0.00034 -0.00022 -0.00022 -0.00009 0.00062 -0.00021 0.00050 2.38200 2.92011 2.93938 2.09533 2.09127 2.91726 2.09671 2.09538 2.86423 2.09145 2.09306 2.09026 2.08913 2.09099 2.81733 2.58216 2.11836 2.07076 2.07547 1.95769 1.91327 1.90938 1.90866 1.90427 1.86838 1.96616 1.90934 1.90270 1.91363 1.91176 1.85703 1.96770 1.90882 1.88374 1.91948 1.90047 1.88135 1.93554 1.94466 1.93932 1.88161 1.87880 1.88120 2.06317 2.17695 2.04306 2.17116 2.10972 2.00226 2.12951 2.11707 2.03660 -3.13942 -1.00634 1.01778 -1.01560 1.11748 -3.14158 1.02822 -3.12189 -1.09776 -3.11668 1.02525 -1.01700 1.04005 -1.10120 3.13973 -0.99819 -3.13945 1.10148 -1.03741 -3.13349 1.05158 3.11512 1.01904 -1.07907 1.08343 -1.01265 -3.11076 1.32554 -1.81179 -2.82236 0.32348 -0.76449 2.38136 0.03505 -3.11575 -3.11047 0.02191 -0.02074 3.12299 3.12506 -0.01439 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000008 0.002589 0.000646 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.558163e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 7 3 4 9 10 5 11 12 6 13 14 15 16 17 7 8 18 19 20 1.2605 1.5453 1.5556 1.1088 1.1066 1.5438 1.1095 1.1088 1.5156 1.1067 1.1076 1.1061 1.1055 1.1065 1.4909 1.3664 1.121 1.0958 1.0983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 9 2 2 2 5 5 11 2 2 2 6 6 13 3 3 3 15 15 16 4 4 7 1 1 6 6 6 19 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 4 9 10 9 10 10 5 11 12 11 12 12 6 13 14 13 14 14 15 16 17 16 17 17 7 8 8 6 18 18 19 20 20 112.1681 109.6254 109.4007 109.3501 109.1038 107.0574 112.6548 109.3975 109.0171 109.6404 109.5334 106.4015 112.7326 109.3588 107.9286 109.9827 108.8985 107.7981 110.8989 111.421 111.1166 107.8063 107.6479 107.7836 118.207 124.7293 117.0632 124.3955 120.8761 114.7263 122.0078 121.3015 116.6907 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 9 9 9 10 10 10 3 3 3 9 9 9 10 10 10 2 2 2 11 11 11 12 12 12 2 2 13 13 14 14 4 4 8 8 4 4 7 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 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 8 8 8 5 11 12 5 11 12 5 11 12 6 13 14 6 13 14 6 13 14 15 16 17 15 16 17 15 16 17 7 8 7 8 7 8 1 18 1 18 19 20 19 -179.8524 -57.6373 58.3389 -58.1748 64.0403 -179.9834 58.9381 -178.8468 -62.8705 -178.5539 58.7673 -58.2457 59.611 -63.0678 179.9193 -57.174 -179.8528 63.1343 -59.4288 -179.5233 60.2636 178.493 58.3986 -61.8145 62.087 -58.0074 -178.2205 75.9748 -103.7746 -161.6964 18.5542 -43.7748 136.4758 2.0275 -178.5002 -178.2038 1.2685 -1.1832 178.8986 179.0648 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 100.07430000000001 AuxInfo=1/0/N:5,8,3,2,4,7,6,1/CRV:2.3,6.3,7.3,8.1/rA:20O1CCCCC3C3C3HHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s6;s6;s2;s2;s3;s3;s4;s4;s5;s5;s5;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.555992 0.000000 4.649020 1.529144 0.000000 2.902280 1.531654 2.526087 0.000000 5.657342 2.520782 1.520458 3.879897 0.000000 2.385141 2.517183 3.868356 1.502245 5.037339 0.000000 1.225241 3.403572 4.728013 2.577496 5.791383 1.484360 0.000000 3.541045 3.364601 4.721933 2.508515 5.807986 1.339437 2.406390 0.000000 4.253063 1.097239 2.159590 2.166475 2.758989 2.767790 3.837971 3.191810 0.000000 3.094575 1.097261 2.157876 2.164286 2.737642 2.748164 3.163772 3.735312 1.763754 0.000000 5.327798 2.162915 1.096236 2.769189 2.147355 4.171196 5.255475 4.827638 2.502054 3.066145 0.000000 4.445271 2.163254 1.096184 2.749303 2.145175 4.145226 4.773328 5.192296 3.067662 2.515239 1.765074 0.000000 3.882270 2.157274 2.756383 1.097998 4.173400 2.136187 3.429834 2.673158 2.501213 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0.82969 -0.14220 -0.66922 -0.00594 0.03255 -0.20621 -0.92095 0.15430 -1.08052 0.03057 -0.39634 -0.03546 0.05864 -0.67064 -0.10953 0.96862 -0.21116 0.03557 -1.44371 0.93231 -0.81927 -0.43814 0.14047 -0.08389 2.76063 0.69665 -0.02756 0.56547 -0.69068 -0.73667 -0.25522 -1.10062 -0.00036 -0.37246 0.21093 0.43571 -0.09858 -0.56788 -0.17286 0.53225 -0.40437 -0.87517 1.19674 3.31086 -1.28272 0.77403 0.48265 0.80679 -0.10226 -0.06725 -0.01887 -0.08758 0.08799 0.00212 0.02486 0.06290 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|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 1.13250 0.85917 0.97831 0.84383 1.25491 1.12742 1.00066 0.40422 0.22214 0.35085 1.17428 0.81423 0.72937 0.59515 0.85775 0.92931 0.88232 0.04422 0.21444 0.13265 1.17426 0.81428 0.72684 0.58785 0.86364 0.92401 0.88839 0.05008 0.19367 0.12994 1.17421 0.81417 0.72294 0.67661 0.85974 0.94651 0.89487 0.05624 0.22895 0.15258 1.17422 0.81434 0.72655 0.67095 0.89866 0.92332 0.90179 0.17630 0.22825 0.18499 1.17446 0.81391 0.76783 0.34270 0.88140 0.92388 0.77439 -0.14218 -0.14783 0.10898 1.17460 0.81386 0.79875 0.49871 0.90896 0.87850 0.72129 0.15960 0.11016 0.17128 1.17442 0.81410 0.75616 0.64511 0.90542 0.95341 0.76249 0.26944 0.17830 0.25609 0.51853 0.27673 0.51701 0.25835 0.51954 0.28231 0.51875 0.27179 0.51610 0.27641 0.51242 0.24908 0.51516 0.26828 0.51593 0.26511 0.51567 0.27399 0.51847 0.30965 0.51719 0.24209 0.51645 0.24992 -0.2100 3.0108 0.2729 3.0304 -47.3296 -53.6168 -49.9149 5.1185 2.5314 -0.0646 2.9575 -3.3297 0.3722 5.1185 2.5314 -0.0646 37.6776 12.9399 -2.9645 -2.5029 6.9662 4.3105 8.0491 -4.2622 0.3079 1.0967 -1407.7615 -362.0409 -144.1702 -0.0793 35.7148 14.2106 -0.5915 0.4262 -0.7747 -314.9508 -264.6637 -80.2148 7.4835 2.7564 -9.0991 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.07430000000001 AuxInfo=1/0/N:5,8,3,2,4,7,6,1/CRV:2.3,6.3,7.3,8.1/rA:20O1CCCCC3C3C3HHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s6;s6;s2;s2;s3;s3;s4;s4;s5;s5;s5;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.378576 0.000000 4.531181 1.545252 0.000000 2.934535 1.555573 2.573248 0.000000 5.476966 2.570739 1.543764 3.955400 0.000000 2.436133 2.557182 3.927289 1.515650 5.127608 0.000000 1.260503 3.291122 4.670173 2.579915 5.713340 1.490870 0.000000 3.615362 3.531161 4.881522 2.554208 6.033003 1.366412 2.437923 0.000000 4.040431 1.108778 2.183600 2.189104 2.804050 2.803981 3.690708 3.402261 0.000000 2.780951 1.106636 2.179104 2.184319 2.805712 2.780295 2.981681 3.908513 1.781536 0.000000 5.266226 2.181209 1.109520 2.794648 2.183040 4.215941 5.223327 4.957149 2.540780 3.094122 0.000000 4.373583 2.175751 1.108813 2.794010 2.181133 4.198070 4.745627 5.313671 3.094013 2.522357 1.776306 0.000000 3.982201 2.187706 2.804657 1.106742 4.242828 2.160683 3.486419 2.696205 2.537411 3.096287 2.568853 3.127827 0.000000 2.698320 2.169610 2.778372 1.107557 4.217533 2.147392 2.736332 3.332121 3.087861 2.511911 3.101626 2.539547 1.789109 0.000000 5.169907 2.832169 2.196572 4.278514 1.106107 5.281872 5.581924 6.299203 3.159441 2.615032 3.108141 2.545707 4.807172 4.439592 0.000000 6.372520 3.534577 2.202727 4.770608 1.105526 6.062490 6.677855 6.973898 3.822542 3.818302 2.531508 2.527041 4.929737 4.899978 1.787048 0.000000 5.953998 2.842211 2.199620 4.285055 1.106494 5.303088 6.002200 6.007052 2.623279 3.178226 2.549351 3.108742 4.467540 4.790544 1.786027 1.787103 0.000000 2.072587 4.265518 5.712709 3.563888 6.693385 2.208459 1.120952 2.589174 4.479886 3.938751 6.232999 5.851160 4.350851 3.804833 6.531023 7.696062 6.883998 0.000000 4.567697 3.763882 4.924722 2.828532 6.084446 2.157570 3.462136 1.095797 3.478079 4.393326 4.762023 5.463510 2.533985 3.710951 6.527388 6.953610 5.956280 3.684926 0.000000 3.904333 4.447503 5.875694 3.551389 6.952161 2.152359 2.644174 1.098278 4.266017 4.648361 6.020761 6.292255 3.785279 4.231344 7.121111 7.936634 6.888427 2.303839 1.867656 0.000000 3.3717950 0.9667243 0.8155545 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= 103 103 103 103 103 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 2628 NPrTT= 13084 LenC2= 2528 LenP2D= 9125. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 1.84D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 104 104 104 104 104 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -348.437813482216 -348.514647907557 -0.076834425340 -348.578458779376 -0.063810871819 -348.170856417326 0.407602362050 -348.623748755640 -0.452892338314 -348.659417057855 -0.035668302214 -348.661387636568 -0.001970578714 -348.661736614271 -0.000348977702 -348.661753535347 -0.000016921077 -348.661672402432 0.000081132915 -348.661672112680 0.000000289752 -348.661672522790 -0.000000410110 -348.661672551420 -0.000000028630 -348.661672561687 -0.000000010267 -348.661672563172 -0.000000001485 -348.661672563189 -0.000000000017 -348.661672563193 -0.000000000004 -348.661672563 17 3.473234664340e+02 -1.524851720764e+03 4.722444220995e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15911253. IVT= 52494 IEndB= 52494 NGot= 4160749568 MDV= 4145788545 LenX= 4145788545 LenY= 4145777288 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.26136607e-02 1.18452211e+00 1.07366191e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.012372572 -0.050126807 -0.010790686 -0.002104928 -0.003634847 -0.004214856 0.000717308 -0.000454533 0.003613640 0.003927835 0.003348524 -0.002361112 -0.005837385 -0.000766348 -0.000549783 0.001534879 -0.014813396 -0.007811735 0.001019287 0.033805302 0.006016688 0.004245297 0.020673436 0.004672029 0.000360445 0.005606067 0.004308924 0.001418295 -0.005118191 0.003868614 -0.000297171 0.005965097 -0.005796083 0.001983625 -0.005105316 -0.005598504 -0.001399177 0.006257622 -0.002118659 0.000086333 -0.007502226 -0.000413424 0.000565849 -0.005396807 0.004620311 -0.007759543 -0.001227261 -0.001293285 -0.001483031 0.005162612 0.005263745 0.009726442 0.004972741 0.005064245 -0.001707082 0.007842488 -0.001030554 0.007375296 0.000511842 0.004550484 0.050126807 0.009670587 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -348.667362069422 -348.667395883972 -0.000033814550 -348.667395263737 0.000000620234 -348.667396042245 -0.000000778508 -348.667396046011 -0.000000003765 -348.667396058328 -0.000000012317 -348.667396058570 -0.000000000243 -348.667396058582 -0.000000000012 -348.667396058582 0.000000000000 -348.667396059 9 3.468167021807e+02 -1.516887395684e+03 4.685925108355e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15910199. IVT= 52494 IEndB= 52494 NGot= 4160749568 MDV= 4145788545 LenX= 4145788545 LenY= 4145777288 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= 5460 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 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 -18.766389 -9.987100 -9.932894 -9.924894 -9.902554 -9.891559 -9.890078 -9.879535 -0.955283 -0.752710 -0.708317 -0.651211 -0.586760 -0.572232 -0.517415 -0.481426 -0.441364 -0.411446 -0.407092 -0.383808 -0.364095 -0.355838 -0.352057 -0.348331 -0.326946 -0.304027 -0.296328 -0.284680 -0.277807 -0.247718 -0.208634 -0.105937 0.000012 0.086168 0.093715 0.099580 0.115901 0.120253 0.129938 0.145649 0.154401 0.162489 0.165763 0.179360 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-0.76703 -0.68392 -0.86246 0.12534 0.49152 0.06831 0.34482 -0.25993 -0.60159 -0.11101 -0.53059 0.32025 -1.48409 1.34440 2.29331 -1.87661 0.93402 0.34007 0.76332 -0.09822 -0.05585 0.04145 -0.07923 -0.09720 -0.02016 0.01529 0.05849 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|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 1.13257 0.85912 0.98043 0.86248 1.22484 1.10941 1.02025 0.40049 0.24023 0.36981 1.17432 0.81425 0.72695 0.61436 0.84754 0.92611 0.87401 0.04701 0.20758 0.13587 1.17431 0.81430 0.72529 0.60565 0.85353 0.91559 0.88104 0.05295 0.18291 0.13539 1.17426 0.81419 0.72209 0.68920 0.85044 0.93786 0.88885 0.05932 0.22259 0.15338 1.17426 0.81437 0.72483 0.68579 0.88988 0.91590 0.89419 0.17842 0.22899 0.18790 1.17450 0.81397 0.76739 0.36087 0.87626 0.91094 0.76958 -0.12310 -0.16187 0.10707 1.17466 0.81390 0.79608 0.51910 0.88428 0.86955 0.72316 0.15818 0.10274 0.17550 1.17447 0.81414 0.75661 0.65948 0.89125 0.94330 0.75859 0.24334 0.18718 0.26624 0.51361 0.28910 0.51246 0.25735 0.51429 0.29377 0.51361 0.28423 0.51268 0.28316 0.50787 0.26792 0.51054 0.27394 0.51122 0.27237 0.51088 0.28019 0.51068 0.32367 0.51198 0.24663 0.51069 0.26454 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O C C C C C C C H H H H H H H H H H H H -0.199634 -0.367999 -0.340965 -0.512169 -0.694529 0.504402 -0.217148 -0.694586 0.197296 0.230190 0.191939 0.202162 0.204155 0.224214 0.215518 0.216415 0.208925 0.165654 0.241387 0.224772 0.00000 2.04284395e-02 1.23359345e+00 2.26630350e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0519 3.1355 0.0576 3.1364 -46.6229 -53.5902 -50.1355 5.1401 2.1345 0.3361 3.4933 -3.4740 -0.0193 5.1401 2.1345 0.3361 40.1429 13.4438 -4.5926 0.9731 5.8024 4.3642 8.5412 -4.4776 -3.2463 1.8542 -1410.0055 -374.9399 -148.5179 -24.7531 30.1208 -7.1804 14.2035 -3.8410 16.0921 -313.3946 -267.7161 -84.7294 14.5336 -3.1234 -17.4747 0 -348.6673961 2.659E-9 1.797E-5 2.5971601,-2.5828159,-0.0143442,3.821553,1.5869742,0.2498904 C01 [X(C7H12O1)] 0.0204284 1.2335934 0.022663 @ -0.000003734 -0.000013596 0.000006441 0.000046379 0.000015354 -0.000060565 -0.000014363 -0.000002696 0.000017444 -0.000075751 0.000006955 0.000039586 0.000000801 -0.000005710 -0.000011528 0.000017050 -0.000016360 -0.000003446 -0.000010371 0.000024482 -0.000002028 -0.000021940 0.000011623 0.000026352 -0.000009432 -0.000000088 0.000016165 -0.000002430 -0.000004345 0.000015094 0.000001768 0.000000541 -0.000009557 0.000006927 -0.000006639 -0.000007825 0.000010485 -0.000006665 -0.000007691 0.000013347 -0.000017092 -0.000010190 0.000003165 -0.000004662 0.000002686 0.000004816 -0.000000885 -0.000001945 0.000002325 0.000002803 0.000001401 0.000013081 0.000010550 0.000007722 0.000005860 0.000004762 -0.000006289 0.000012019 0.000001668 -0.000011830 100.07430000000001 AuxInfo=1/0/N:5,8,3,2,4,7,6,1/CRV:2.3,6.3,7.3,8.1/rA:20O1CCCCC3C3C3HHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s6;s6;s2;s2;s3;s3;s4;s4;s5;s5;s5;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000070612 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C7H12O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 100.07430000000001 0 1 AuxInfo=1/0/N:5,8,3,2,4,7,6,1/CRV:2.3,6.3,7.3,8.1/rA:20O1CCCCC3C3C3HHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s6;s6;s2;s2;s3;s3;s4;s4;s5;s5;s5;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6864.inp" -scrdir="/scratch/" chk=000070612-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 000070612 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 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 (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| 0.000175 0.000046 0.050459 0.015975 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.194592e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 352.8107766861 104 240 104 31 31 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.07430000000001 AuxInfo=1/0/N:5,8,3,2,4,7,6,1/CRV:2.3,6.3,7.3,8.1/rA:20O1CCCCC3C3C3HHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s6;s6;s2;s2;s3;s3;s4;s4;s5;s5;s5;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.378577 0.000000 4.531181 1.545251 0.000000 2.934535 1.555574 2.573248 0.000000 5.476966 2.570738 1.543764 3.955400 0.000000 2.436134 2.557182 3.927288 1.515649 5.127608 0.000000 1.260503 3.291123 4.670173 2.579914 5.713340 1.490870 0.000000 3.615363 3.531161 4.881522 2.554207 6.033002 1.366413 2.437924 0.000000 4.040431 1.108778 2.183599 2.189104 2.804049 2.803981 3.690709 3.402262 0.000000 2.780951 1.106636 2.179104 2.184319 2.805712 2.780295 2.981681 3.908513 1.781536 0.000000 5.266226 2.181209 1.109521 2.794648 2.183041 4.215941 5.223327 4.957149 2.540780 3.094122 0.000000 4.373583 2.175751 1.108814 2.794011 2.181134 4.198070 4.745627 5.313671 3.094013 2.522358 1.776307 0.000000 3.982201 2.187706 2.804657 1.106742 4.242828 2.160683 3.486419 2.696205 2.537411 3.096287 2.568853 3.127827 0.000000 2.698321 2.169610 2.778372 1.107557 4.217533 2.147392 2.736332 3.332122 3.087861 2.511911 3.101626 2.539547 1.789109 0.000000 5.169907 2.832169 2.196572 4.278515 1.106107 5.281873 5.581925 6.299204 3.159440 2.615032 3.108142 2.545708 4.807173 4.439592 0.000000 6.372520 3.534577 2.202728 4.770609 1.105526 6.062490 6.677855 6.973899 3.822542 3.818302 2.531509 2.527042 4.929737 4.899979 1.787048 0.000000 5.953998 2.842211 2.199619 4.285054 1.106493 5.303087 6.002200 6.007052 2.623278 3.178226 2.549351 3.108742 4.467540 4.790544 1.786028 1.787103 0.000000 2.072588 4.265519 5.712708 3.563887 6.693385 2.208459 1.120952 2.589174 4.479887 3.938751 6.232999 5.851160 4.350851 3.804833 6.531024 7.696062 6.883998 0.000000 4.567697 3.763881 4.924721 2.828531 6.084445 2.157569 3.462136 1.095797 3.478080 4.393325 4.762023 5.463509 2.533984 3.710950 6.527387 6.953610 5.956279 3.684926 0.000000 3.904333 4.447503 5.875694 3.551388 6.952160 2.152359 2.644174 1.098278 4.266017 4.648361 6.020761 6.292254 3.785278 4.231344 7.121111 7.936634 6.888426 2.303839 1.867656 0.000000 C7H12O 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 0 100.07430000000001 AuxInfo=1/0/N:5,8,3,2,4,7,6,1/CRV:2.3,6.3,7.3,8.1/rA:20O1CCCCC3C3C3HHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s6;s6;s2;s2;s3;s3;s4;s4;s5;s5;s5;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 3.3717941 0.9667244 0.8155545 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= 2628 NPrTT= 13084 LenC2= 2528 LenP2D= 9125. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 1.84D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 104 104 104 104 104 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -348.456061947414 -348.525131121245 -0.069069173831 -348.564562769752 -0.039431648506 -348.250303251735 0.314259518016 -348.642277799274 -0.391974547538 -348.667133070329 -0.024855271055 -348.667459722388 -0.000326652059 -348.667477402146 -0.000017679758 -348.667486425541 -0.000009023395 -348.667385764610 0.000100660931 -348.667385596368 0.000000168241 -348.667385828283 -0.000000231914 -348.667385851125 -0.000000022843 -348.667385856116 -0.000000004991 -348.667385856256 -0.000000000140 -348.667385856267 -0.000000000011 -348.667385856266 0.000000000001 -348.667385856 17 3.468166977272e+02 -1.516887340287e+03 4.685924800177e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=15910167. IVT= 52462 IEndB= 52462 NGot= 402653184 MDV= 387692193 LenX= 387692193 LenY= 387680936 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= 5460 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652876 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=15907366. 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 3.59D-15 1.59D-09 XBig12= 1.78D+02 9.22D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.59D-15 1.59D-09 XBig12= 1.88D+01 7.22D-01. 60 vectors produced by pass 2 Test12= 3.59D-15 1.59D-09 XBig12= 5.17D-02 2.78D-02. 60 vectors produced by pass 3 Test12= 3.59D-15 1.59D-09 XBig12= 9.42D-06 3.78D-04. 26 vectors produced by pass 4 Test12= 3.59D-15 1.59D-09 XBig12= 1.07D-09 4.26D-06. 2 vectors produced by pass 5 Test12= 3.59D-15 1.59D-09 XBig12= 2.18D-14 1.86D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 268 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 89.606 -9.618 88.798 -6.962 3.978 57.915 124.016 -34.025 199.195 -17.815 20.738 93.327 (Enter /mnt/data/applications/G09/g09/l716.exe) PT373S Fri Jun 9 03:07:57 2017 -18.76639 -9.98710 -9.93289 -9.92489 -9.90256 -9.89156 -9.89008 -9.87954 -0.95528 -0.75271 -0.70832 -0.65121 -0.58676 -0.57223 -0.51742 -0.48143 -0.44136 -0.41145 -0.40709 -0.38381 -0.36410 -0.35584 -0.35206 -0.34833 -0.32695 -0.30403 -0.29633 -0.28468 -0.27781 -0.24772 -0.20864 -0.10594 0.00001 0.08617 0.09372 0.09958 0.11590 0.12025 0.12994 0.14565 0.15441 0.16249 0.16576 0.17936 0.18219 0.18603 0.19003 0.21556 0.22205 0.23634 0.24581 0.25890 0.27328 0.27912 0.29778 0.30881 0.31975 0.32876 0.33928 0.34405 0.36372 0.37487 0.40754 0.40983 0.43422 0.45561 0.48487 0.48646 0.50876 0.51622 0.56391 0.59720 0.62726 0.68821 0.73880 0.77056 0.81950 0.86702 0.88710 0.89178 0.93489 0.99270 1.02531 1.03711 1.05945 1.06371 1.09001 1.10641 1.13969 1.16599 1.19026 1.20583 1.23814 1.30045 1.42791 1.68345 22.35638 22.52471 22.53357 22.61623 22.65924 22.66914 22.67720 41.52805 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 O C C C C C C C H H H H H H H H H H H H -0.199645 -0.367965 -0.340982 -0.512196 -0.694535 0.504450 -0.217138 -0.694597 0.197286 0.230183 0.191940 0.202165 0.204150 0.224205 0.215521 0.216420 0.208930 0.165649 0.241399 0.224759 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O C C C C C C C -0.199645 0.059504 0.053123 -0.083841 -0.053664 0.504450 -0.051489 -0.228438 0.00000 9.42085821e-02 -1.21642164e+00 -1.84836195e-01 8.96064934e+01 -9.61824450e+00 8.87979974e+01 -6.96235293e+00 3.97806677e+00 5.79153306e+01 -18.8764 -10.2821 -0.0002 0.0003 0.0004 4.4652 43.4726 64.8022 111.5003 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 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 43.1595 64.7239 111.4122 123.7143 175.5029 221.8332 238.3869 305.8371 346.8344 417.9493 535.7667 603.5278 687.0554 730.8713 792.3444 843.3089 899.6528 924.7470 959.1374 972.6836 993.0314 1018.8905 1069.7271 1093.6402 1106.9967 1208.2586 1254.0308 1272.0922 1288.3159 1313.5898 1330.1470 1346.2622 1363.4865 1391.5525 1433.9319 1459.4266 1466.1703 1476.0705 1478.1855 1486.7131 1602.3908 1638.8848 2866.0807 2965.2521 2973.6512 2976.5405 2987.5259 3009.9963 3034.4510 3059.1236 3071.0684 3073.6824 3086.1275 3194.0484 2.7503 2.0674 2.2486 3.1576 2.8165 1.8867 1.4883 2.9399 2.7401 2.5192 2.7225 4.1223 1.1019 1.0841 1.2112 3.9081 1.7387 1.2397 1.6643 1.5232 1.5759 3.3605 2.5873 1.4382 2.1534 1.4953 1.2908 1.2901 1.0722 1.4324 2.4712 1.5394 1.2126 1.2129 1.1698 1.1362 1.0692 1.0720 1.0434 1.0781 7.6847 4.6755 1.0855 1.0583 1.0380 1.0597 1.0597 1.0974 1.1014 1.1040 1.1003 1.1003 1.0622 1.1138 0.0030 0.0051 0.0164 0.0285 0.0511 0.0547 0.0498 0.1620 0.1942 0.2593 0.4604 0.8847 0.3065 0.3412 0.4480 1.6375 0.8291 0.6246 0.9021 0.8491 0.9156 2.0554 1.7444 1.0135 1.5548 1.2862 1.1960 1.2300 1.0485 1.4563 2.5761 1.6439 1.3282 1.3838 1.4171 1.4259 1.3542 1.3761 1.3432 1.4040 11.6256 7.3991 5.2536 5.4825 5.4080 5.5315 5.5724 5.8578 5.9750 6.0870 6.1141 6.1248 5.9607 6.6948 2.6909 0.9698 0.7702 0.4108 6.3349 3.0528 1.3530 6.6989 0.5615 4.6429 10.8801 3.0680 1.8001 10.4047 0.3932 15.5641 10.5490 2.8685 14.0928 17.8022 49.5149 0.7762 1.0791 6.4856 14.1185 3.0173 3.9412 3.4663 2.6718 2.2732 20.0991 0.1952 7.1883 12.2613 6.6229 1.7343 0.3565 5.1430 12.4521 17.0318 157.3785 20.9126 123.4987 24.8503 26.5389 20.3022 57.7587 9.3690 1.0526 11.7525 73.6917 72.8037 6.8606 13.7628 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.18 0.02 0.11 -0.03 -0.05 -0.01 -0.01 0.07 0.02 -0.01 0.12 0.03 -0.05 -0.18 -0.04 -0.03 0.04 -0.02 0.07 0.00 0.02 -0.14 0.00 -0.11 -0.04 -0.19 0.11 -0.04 -0.12 -0.19 0.03 0.16 0.24 -0.02 0.26 -0.14 0.01 0.18 0.17 0.00 0.24 -0.08 -0.08 -0.28 -0.28 -0.03 -0.09 -0.02 -0.05 -0.38 0.13 0.04 -0.05 -0.03 -0.21 0.02 -0.15 -0.15 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