Gaussian 09 GINC-KIMIK2032 CBGUSER 000051132 EM64L-G09RevD.01 16-May-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 120.0624 0 1 AuxInfo=1/0/N:6,9,7,5,4,8,3,1,2/CRV:6.3,7.1/rA:21OOO1CCCCC3CHHHHHHHHHHHH/rB:;;s1;s2s4;s4;s1;s2s3;s8;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20245.inp" -scrdir="/scratch/" chk=000051132.chk nprocshared=4 mem=7GB #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 000051132 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 9 9 9 4 7 5 8 8 5 6 10 11 12 13 14 15 16 17 18 9 19 20 21 1.4269 1.4191 1.4236 1.3667 1.2236 1.5234 1.5211 1.0969 1.0961 1.0965 1.0952 1.0953 1.0957 1.0949 1.0943 1.0937 1.4987 1.0929 1.0928 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 1 1 1 5 5 6 2 2 2 4 4 11 4 4 4 13 13 14 1 1 1 16 16 17 2 2 3 8 8 8 19 19 20 1 2 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 9 9 9 9 9 9 7 8 5 6 10 6 10 10 4 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 3 9 9 19 20 21 20 21 21 111.3257 115.7251 108.3062 108.8666 109.4807 111.4654 108.425 110.2578 108.9449 109.8589 108.6039 110.4354 109.5286 109.4394 111.6039 110.9179 111.8308 106.5973 107.1522 108.5049 111.8467 107.6932 111.1769 107.894 110.8898 107.1139 126.1292 109.8175 124.0534 109.8049 109.8064 109.3742 110.6486 108.5805 108.5938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 4 4 4 8 8 8 5 5 1 1 1 6 6 6 10 10 10 1 1 1 5 5 5 10 10 10 2 2 2 3 3 3 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 4 4 4 7 7 7 5 5 5 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 5 6 10 16 17 18 4 11 12 3 9 2 11 12 2 11 12 2 11 12 13 14 15 13 14 15 13 14 15 19 20 21 19 20 21 178.6463 -59.9955 60.6019 -46.051 -164.434 78.5113 179.9991 58.9037 -60.7621 -0.0062 179.9798 60.9681 -178.2896 -57.6929 -58.7728 61.9695 -177.4337 179.6836 -59.5741 61.0226 73.5197 -167.7776 -46.5026 -167.0715 -48.3687 72.9062 -46.5982 72.1045 -166.6206 60.8065 -61.0684 179.8605 -119.2071 118.918 -0.1531 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 100 126 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= 2951 LenP2D= 10401. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 3.67D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00014 0.00205 0.00373 0.00679 0.00993 0.01301 0.02160 0.03977 0.04332 0.04742 0.04856 0.05487 0.05647 0.05744 0.05999 0.07442 0.07544 0.09519 0.10608 0.11033 0.12153 0.15200 0.15624 0.15806 0.15865 0.15971 0.16082 0.16301 0.16505 0.16889 0.17348 0.19367 0.21544 0.24203 0.24484 0.24703 0.26920 0.30634 0.30970 0.32791 0.33615 0.34002 0.34103 0.34184 0.34225 0.34261 0.34273 0.34332 0.34379 0.34496 0.34610 0.36554 0.37890 0.41291 0.42212 0.50845 0.86056 RFO step: Lambda=-1.55719863D-07. 1 2 3 0.00161301 0.00000266 0.00000000 0.00000332 0.00000212 0.00000212 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.78737 2.76084 2.81191 2.64133 2.36688 2.88708 2.91101 2.11105 2.08895 2.08545 2.08645 2.08940 2.08237 2.10197 2.08171 2.09572 2.85995 2.08129 2.08869 2.07914 1.98786 2.01953 1.84866 1.97124 1.89181 1.98079 1.85656 1.90919 1.89832 1.89657 1.90086 1.93958 1.92586 1.90204 1.94275 1.92578 1.91974 1.87970 1.90370 1.89096 1.94704 1.84665 1.96154 1.90619 1.89965 1.90125 2.14636 1.93035 2.20630 1.93703 1.90745 1.91408 1.88031 1.92992 1.89415 2.93008 -1.17476 0.94365 -0.92429 -2.99533 1.21491 3.13332 1.01962 -1.05024 -0.03709 3.08566 1.32625 -2.86983 -0.75784 -0.84617 1.24093 -2.93027 -2.94631 -0.85920 1.25279 1.12793 -3.06934 -0.98412 -3.05071 -0.96479 1.12043 -0.98063 1.10529 -3.09267 0.61963 -1.45167 2.75710 -2.54161 1.67029 -0.40413 -0.00002 0.00003 0.00003 0.00000 0.00005 0.00009 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00002 0.00001 0.00003 0.00001 -0.00002 0.00000 0.00003 0.00001 -0.00002 0.00007 -0.00003 -0.00004 0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00003 -0.00001 -0.00001 -0.00003 0.00003 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00003 0.00006 -0.00005 -0.00003 0.00000 0.00013 0.00012 0.00018 0.00010 -0.00005 0.00017 -0.00010 0.00000 -0.00004 -0.00003 0.00002 0.00000 -0.00004 -0.00002 0.00001 -0.00002 -0.00002 -0.00007 0.00009 0.00002 -0.00001 -0.00013 -0.00006 -0.00005 -0.00017 0.00027 0.00020 -0.00019 0.00015 0.00004 -0.00031 0.00029 -0.00025 0.00008 0.00000 -0.00003 -0.00002 -0.00001 0.00010 -0.00003 -0.00009 0.00003 -0.00004 0.00004 0.00006 0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00004 0.00006 0.00021 0.00023 -0.00048 0.00051 0.00078 0.00039 -0.00002 -0.00003 -0.00004 0.00122 0.00075 0.00082 -0.00019 -0.00049 -0.00012 0.00019 0.00032 -0.00019 0.00012 0.00025 -0.00025 0.00007 0.00019 0.00005 0.00002 -0.00006 0.00014 0.00010 0.00003 0.00043 0.00039 0.00032 -0.00409 -0.00431 -0.00375 -0.00439 -0.00461 -0.00405 -0.00016 0.00003 -0.00003 -0.00004 0.00011 0.00008 0.00011 0.00000 0.00003 0.00000 -0.00002 -0.00003 0.00000 0.00000 -0.00002 0.00000 -0.00006 0.00002 -0.00004 0.00000 0.00001 0.00022 0.00019 -0.00010 -0.00004 -0.00001 0.00002 -0.00004 0.00020 -0.00004 -0.00007 0.00003 0.00007 -0.00019 0.00000 0.00000 -0.00011 0.00012 -0.00001 0.00001 -0.00004 0.00003 -0.00002 0.00004 -0.00006 0.00007 -0.00005 0.00019 -0.00015 0.00019 -0.00010 0.00004 -0.00007 -0.00010 0.00003 -0.00070 -0.00065 -0.00079 -0.00009 -0.00013 -0.00022 -0.00085 -0.00098 -0.00069 0.00072 0.00037 0.00076 0.00085 0.00068 0.00076 0.00085 0.00068 0.00080 0.00089 0.00073 -0.00034 -0.00018 -0.00025 -0.00017 -0.00002 -0.00008 -0.00019 -0.00003 -0.00010 -0.00037 -0.00034 -0.00034 -0.00073 -0.00070 -0.00070 -0.00003 0.00015 0.00015 0.00007 0.00006 0.00025 0.00001 0.00000 -0.00001 -0.00003 0.00000 -0.00003 -0.00004 -0.00002 -0.00001 -0.00003 -0.00008 -0.00005 0.00005 0.00002 0.00000 0.00009 0.00013 -0.00015 -0.00021 0.00025 0.00022 -0.00023 0.00035 -0.00001 -0.00039 0.00032 -0.00018 -0.00011 -0.00001 -0.00003 -0.00013 0.00011 0.00009 -0.00003 -0.00014 0.00005 -0.00006 0.00007 0.00000 0.00008 -0.00005 0.00020 -0.00017 0.00017 -0.00014 0.00010 0.00015 0.00014 -0.00044 -0.00019 0.00013 -0.00041 -0.00011 -0.00016 -0.00025 0.00037 -0.00022 0.00013 0.00053 -0.00011 0.00063 0.00104 0.00100 0.00056 0.00097 0.00093 0.00055 0.00096 0.00092 -0.00028 -0.00017 -0.00031 -0.00003 0.00008 -0.00005 0.00024 0.00036 0.00022 -0.00445 -0.00465 -0.00409 -0.00511 -0.00531 -0.00475 2.78734 2.76100 2.81207 2.64140 2.36694 2.88733 2.91102 2.11105 2.08895 2.08542 2.08645 2.08937 2.08233 2.10195 2.08169 2.09570 2.85987 2.08123 2.08874 2.07917 1.98786 2.01962 1.84879 1.97109 1.89160 1.98104 1.85678 1.90895 1.89866 1.89656 1.90048 1.93990 1.92569 1.90194 1.94275 1.92575 1.91961 1.87981 1.90379 1.89093 1.94690 1.84670 1.96148 1.90627 1.89965 1.90133 2.14632 1.93055 2.20613 1.93720 1.90731 1.91419 1.88045 1.93006 1.89371 2.92989 -1.17463 0.94325 -0.92440 -2.99548 1.21466 3.13369 1.01939 -1.05011 -0.03657 3.08555 1.32688 -2.86879 -0.75684 -0.84561 1.24190 -2.92934 -2.94575 -0.85824 1.25371 1.12764 -3.06951 -0.98442 -3.05074 -0.96471 1.12038 -0.98038 1.10565 -3.09245 0.61518 -1.45631 2.75301 -2.54671 1.66498 -0.40888 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000023 0.008661 0.001613 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.690896e-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 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 9 9 9 4 7 5 8 8 5 6 10 11 12 13 14 15 16 17 18 9 19 20 21 1.475 1.461 1.488 1.3977 1.2525 1.5278 1.5404 1.1171 1.1054 1.1036 1.1041 1.1057 1.1019 1.1123 1.1016 1.109 1.5134 1.1014 1.1053 1.1002 -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|-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 4 5 1 1 1 5 5 6 2 2 2 4 4 11 4 4 4 13 13 14 1 1 1 16 16 17 2 2 3 8 8 8 19 19 20 1 2 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 9 9 9 9 9 9 7 8 5 6 10 6 10 10 4 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 3 9 9 19 20 21 20 21 21 113.8963 115.7105 105.9203 112.9439 108.3927 113.491 106.3732 109.3882 108.7655 108.6653 108.9115 111.13 110.3438 108.9791 111.3116 110.3391 109.9928 107.6988 109.074 108.3439 111.5571 105.8052 112.3879 109.2169 108.8421 108.9334 122.9775 110.6009 126.4117 110.9838 109.2887 109.669 107.7338 110.5764 108.5268 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 4 4 4 8 8 8 5 5 1 1 1 6 6 6 10 10 10 1 1 1 5 5 5 10 10 10 2 2 2 3 3 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 8 4 4 4 7 7 7 5 5 5 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 5 6 10 16 17 18 4 11 12 3 9 2 11 12 2 11 12 2 11 12 13 14 15 13 14 15 13 14 15 19 20 21 19 20 167.881 -67.3087 54.0674 -52.9582 -171.6197 69.6093 179.5262 58.4198 -60.1741 -2.1252 176.7954 75.9885 -164.4291 -43.4212 -48.4822 71.1003 -167.8918 -168.811 -49.2286 71.7793 64.6254 -175.8604 -56.3858 -174.7928 -55.2786 64.196 -56.1857 63.3284 -177.197 35.5019 -83.1743 157.9704 -145.6233 95.7005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 0 120.0624 AuxInfo=1/0/N:6,9,7,5,4,8,3,1,2/CRV:6.3,7.1/rA:21OOO1CCCCC3CHHHHHHHHHHHH/rB:;;s1;s2s4;s4;s1;s2s3;s8;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.793020 0.000000 4.773509 2.310199 0.000000 1.426862 2.399101 4.220356 0.000000 2.392100 1.423639 2.722017 1.523394 0.000000 2.398613 2.881580 4.886282 1.521099 2.516029 0.000000 1.419119 4.109706 6.172080 2.350023 3.677703 2.800835 0.000000 4.061654 1.366682 1.223608 3.667072 2.362966 4.155621 5.424793 0.000000 4.877340 2.345758 2.407675 4.728282 3.669170 4.940950 6.136067 1.498661 0.000000 2.069533 3.337373 4.814869 1.096881 2.140128 2.161547 2.608668 4.484037 5.682337 0.000000 3.348799 2.070873 2.687513 2.165257 1.096147 2.785219 4.500457 2.641209 4.016280 2.475978 0.000000 2.621721 2.055520 2.697023 2.154043 1.096533 3.461301 3.946918 2.635739 4.003119 2.472129 1.789964 0.000000 2.787748 3.935879 5.956372 2.177127 3.467005 1.095182 2.617587 5.236893 5.986968 2.442292 3.720523 4.301354 0.000000 3.347220 3.107234 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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 O 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 1.13229 0.85946 0.94036 0.89579 1.04029 1.12875 1.28186 0.22009 0.29921 0.44251 1.13231 0.85934 0.94979 0.87045 1.03527 1.17383 1.24963 0.16175 0.34130 0.43854 1.13249 0.85921 0.97515 0.84194 1.24337 1.12647 1.02817 0.39379 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-11.9696 6.6632 -5.1455 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.0624 AuxInfo=1/0/N:6,9,7,5,4,8,3,1,2/CRV:6.3,7.1/rA:21OOO1CCCCC3CHHHHHHHHHHHH/rB:;;s1;s2s4;s4;s1;s2s3;s8;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.973625 0.000000 4.828066 2.329850 0.000000 1.475013 2.451711 4.242940 0.000000 2.397087 1.488001 2.740747 1.527776 0.000000 2.513989 2.865157 4.924322 1.540440 2.565785 0.000000 1.460976 4.363113 6.277004 2.460891 3.736279 3.073972 0.000000 4.227919 1.397730 1.252499 3.742789 2.443840 4.191892 5.664394 0.000000 5.127311 2.394306 2.471749 4.833438 3.772468 4.978504 6.490043 1.513422 0.000000 2.112690 3.389000 4.813500 1.117121 2.131731 2.182534 2.664418 4.550586 5.779966 0.000000 3.365385 2.118718 2.670411 2.184874 1.105427 2.927199 4.575320 2.700891 4.111842 2.406533 0.000000 2.512886 2.120488 2.722940 2.173539 1.103574 3.507596 3.860141 2.716727 4.088055 2.546082 1.798148 0.000000 2.835394 3.917718 6.004086 2.197334 3.521062 1.104103 2.832807 5.272008 6.006996 2.511972 3.886401 4.349764 0.000000 3.460871 3.123610 4.856463 2.186191 2.793387 1.105662 4.079992 4.255009 5.092264 2.544445 2.724621 3.845037 1.784317 0.000000 2.751556 2.565131 4.811129 2.178985 2.855515 1.101943 3.433198 3.855299 4.333607 3.098021 3.376018 3.785498 1.796804 1.789877 0.000000 2.136793 4.943485 6.670737 2.700923 4.018622 3.417454 1.112315 6.220442 7.213285 2.420056 4.673337 4.093743 3.058388 4.250654 4.057568 0.000000 2.055396 4.939059 6.757205 3.366458 4.428849 4.073429 1.101592 6.144817 6.875696 3.613827 5.364927 4.341092 3.872168 5.112657 4.266060 1.804817 0.000000 2.144426 4.650278 6.776052 2.839231 4.237078 2.858458 1.109008 6.018675 6.685747 3.159776 5.021319 4.592731 2.328253 3.892326 3.096262 1.806636 1.798943 0.000000 5.119398 2.517312 3.288434 4.772193 3.983667 4.580836 6.367514 2.167317 1.101369 5.781303 4.331512 4.530855 5.546545 4.678869 3.784784 7.139982 6.821677 6.379514 0.000000 5.132178 2.845023 3.031189 5.153465 4.181562 5.439565 6.456294 2.148773 1.105286 6.140956 4.732926 4.289974 6.401187 5.747513 4.737335 7.267373 6.666760 6.701394 1.782205 0.000000 6.149118 3.307788 2.659182 5.751757 4.566261 5.884313 7.536981 2.149855 1.100236 6.628043 4.708245 4.839733 6.939774 5.853692 5.285566 8.213390 7.938684 7.749611 1.809779 1.790248 0.000000 3.2554836 0.7126995 0.7053403 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= 113 113 113 113 113 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 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 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 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= 2940 LenP2D= 10292. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 3.98D-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= 112 112 112 113 113 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -460.672428452310 -460.751322417861 -0.078893965551 -460.814167432420 -0.062845014560 -460.403896808471 0.410270623950 -460.868756001626 -0.464859193155 -460.901391794507 -0.032635792880 -460.908173680338 -0.006781885832 -460.908423714274 -0.000250033935 -460.908428825105 -0.000005110831 -460.908530144878 -0.000101319773 -460.908530177043 -0.000000032165 -460.908530177478 -0.000000000436 -460.908530200368 -0.000000022890 -460.908530203678 -0.000000003310 -460.908530203778 -0.000000000100 -460.908530203785 -0.000000000007 -460.908530204 16 4.594635500361e+02 -2.040714800961e+03 6.395261344381e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22517096. IVT= 58948 IEndB= 58948 NGot= 939524096 MDV= 917977859 LenX= 917977859 LenY= 917964422 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. -1.07625845e+00 1.00952770e-01 6.81757179e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.013535733 0.009841966 -0.024693469 -0.001504106 0.016889223 0.012760450 0.011594268 -0.038526277 -0.020423018 0.015055496 -0.000001733 0.017083317 -0.021156806 -0.015776615 -0.015682349 -0.003643033 -0.008049974 0.014371861 -0.014189969 0.015359127 -0.006766791 0.008671495 0.034511687 0.015928270 0.007636806 0.001823566 -0.000159312 -0.004031827 -0.011476426 -0.003057435 0.000933557 -0.006854335 0.000648771 0.000912903 -0.003661108 -0.005984393 -0.005804122 -0.001013225 0.001506583 0.003543231 -0.004203817 0.004323074 0.005067132 0.003552474 -0.001204758 -0.007974956 -0.008453320 0.001433516 -0.000186831 0.003817119 -0.005252205 -0.005399057 0.001161761 0.009280205 -0.003258699 0.004924268 0.005798190 -0.004001385 0.007048365 0.001049916 0.004200172 -0.000912727 -0.000960425 0.038526277 0.011281486 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -460.921439022101 -460.921492584445 -0.000053562344 -460.921521080104 -0.000028495660 -460.921517296709 0.000003783396 -460.921521283207 -0.000003986498 -460.921521476004 -0.000000192798 -460.921521481871 -0.000000005867 -460.921521482169 -0.000000000297 -460.921521482164 0.000000000004 -460.921521482180 -0.000000000016 -460.921521482 10 4.587704421607e+02 -2.018009049746e+03 6.287328383211e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22514858. IVT= 58948 IEndB= 58948 NGot= 939524096 MDV= 917977859 LenX= 917977859 LenY= 917964422 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. (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 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 -18.800375 -18.759975 -18.755104 -10.025780 -9.959961 -9.952255 -9.936026 -9.904845 -9.889267 -1.002859 -0.932495 -0.921819 -0.723474 -0.681514 -0.631916 -0.613930 -0.540781 -0.496180 -0.448107 -0.441958 -0.418403 -0.416970 -0.400959 -0.389266 -0.381224 -0.360033 -0.354055 -0.352090 -0.339826 -0.319324 -0.315558 -0.295499 -0.261821 -0.252080 -0.222207 -0.204082 -0.040319 0.042273 0.064044 0.093415 0.097331 0.106376 0.117490 0.129387 0.136268 0.143169 0.156027 0.158269 0.164198 0.170737 0.178746 0.186639 0.193045 0.202097 0.211148 0.220227 0.243294 0.255730 0.261567 0.264546 0.283223 0.291372 0.307011 0.313317 0.330262 0.340629 0.363760 0.373920 0.393779 0.427090 0.442969 0.445578 0.473111 0.508198 0.544955 0.608176 0.658125 0.707884 0.717292 0.760521 0.814004 0.848173 0.852428 0.870435 0.884014 0.912843 0.923547 0.963054 0.976532 1.015296 1.033135 1.045975 1.075324 1.087184 1.089245 1.116919 1.127322 1.161547 1.211494 1.243405 1.291089 1.313143 1.631579 1.718635 1.733217 22.370492 22.461193 22.529135 22.593392 22.612991 22.625375 41.505297 41.522988 41.529071 29.115794 29.118324 29.117364 15.958267 15.960180 15.957900 15.958895 15.954992 15.956422 2.482370 2.523418 2.767872 1.600008 1.513235 1.453877 1.636071 1.665949 1.682003 1.344427 1.331125 1.393622 1.549046 1.203465 1.767225 1.088439 1.348622 1.232189 1.268435 1.396032 1.565598 1.331740 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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 O 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 1.13241 0.85937 0.94602 0.91276 1.00327 1.15233 1.25079 0.22624 0.34787 0.44296 1.13242 0.85927 0.95342 0.89248 1.01359 1.17557 1.22436 0.18410 0.38266 0.43966 1.13254 0.85917 0.97657 0.85785 1.26210 1.08417 1.02882 0.42161 0.30088 0.32967 1.17448 0.81406 0.74528 0.54967 0.88063 0.79910 0.85625 0.04839 0.05647 0.05982 1.17442 0.81411 0.74913 0.62188 0.82799 0.82708 0.93272 0.03721 0.11700 0.17568 1.17422 0.81437 0.72609 0.68479 0.92707 0.93392 0.85760 0.21489 0.24540 0.12567 1.17436 0.81436 0.74834 0.66218 0.71597 0.95328 0.96183 0.06121 0.20552 0.21111 1.17469 0.81406 0.81430 0.21544 0.79893 0.85369 0.77119 0.06171 0.07395 0.12170 1.17417 0.81434 0.72748 0.71378 0.92771 0.89131 0.92621 0.19933 0.17540 0.20337 0.51374 0.31044 0.51075 0.27123 0.50934 0.23537 0.51192 0.27300 0.50811 0.27852 0.50605 0.23871 0.51214 0.29389 0.51370 0.25058 0.51387 0.27737 0.50500 0.25001 0.50217 0.24643 0.50513 0.25132 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 O C C C C C C H H H H H H H H H H H H -0.274019 -0.257522 -0.253392 0.015859 -0.277212 -0.704027 -0.508154 0.300347 -0.753089 0.175818 0.218016 0.255286 0.215085 0.213376 0.255239 0.193972 0.235718 0.208758 0.244994 0.251400 0.243548 0.00000 -9.90389297e-01 8.67495338e-02 7.21389922e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5173 0.2205 1.8336 3.1221 -50.0669 -53.4927 -55.9080 7.3448 4.1146 -0.9351 3.0890 -0.3369 -2.7521 7.3448 4.1146 -0.9351 -20.6114 -4.1047 -7.4421 3.7356 23.2775 9.6512 2.8521 0.5089 -2.0835 -3.6115 -1617.5842 -260.6952 -281.0631 14.0632 55.7669 -13.6330 -9.1877 -1.6023 -3.2764 -323.3235 -338.6492 -87.5638 -16.2205 5.6880 -5.5022 0 -460.9215215 3.669E-9 3.271E-5 2.2965921,-0.2504678,-2.0461243,5.4606674,3.0590823,-0.6952163 C01 [X(C6H12O3)] -0.9903893 0.0867495 0.7213899 @ 0.000006918 -0.000043267 0.000023398 0.000052401 0.000016516 -0.000067278 0.000015674 -0.000000583 -0.000076245 -0.000004471 0.000025512 -0.000028644 0.000003604 -0.000027631 0.000022119 -0.000029893 -0.000002197 0.000019925 -0.000040225 0.000026272 -0.000003090 0.000003823 -0.000013213 0.000156039 0.000019857 -0.000077759 0.000060221 -0.000029141 0.000012365 0.000013375 0.000023231 -0.000001574 -0.000027286 0.000005017 0.000022181 0.000010846 -0.000008070 -0.000000668 -0.000002501 0.000004121 0.000000508 -0.000010592 0.000000686 -0.000014001 -0.000012658 0.000007982 0.000000097 0.000004322 -0.000004430 0.000003901 0.000004997 0.000003398 -0.000007730 0.000005117 -0.000017877 0.000035051 -0.000028995 0.000001067 0.000032185 -0.000013467 -0.000013670 0.000014035 -0.000049603 120.0624 AuxInfo=1/0/N:6,9,7,5,4,8,3,1,2/CRV:6.3,7.1/rA:21OOO1CCCCC3CHHHHHHHHHHHH/rB:;;s1;s2s4;s4;s1;s2s3;s8;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000051132 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C6H12O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 120.0624 0 1 AuxInfo=1/0/N:6,9,7,5,4,8,3,1,2/CRV:6.3,7.1/rA:21OOO1CCCCC3CHHHHHHHHHHHH/rB:;;s1;s2s4;s4;s1;s2s3;s8;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21259.inp" -scrdir="/scratch/" chk=000051132-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000051132 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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| 0.000179 0.000055 0.110350 0.037443 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.317559e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 469.5842549729 114 264 114 36 36 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 120.0624 AuxInfo=1/0/N:6,9,7,5,4,8,3,1,2/CRV:6.3,7.1/rA:21OOO1CCCCC3CHHHHHHHHHHHH/rB:;;s1;s2s4;s4;s1;s2s3;s8;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.973626 0.000000 4.828066 2.329849 0.000000 1.475013 2.451711 4.242940 0.000000 2.397087 1.488001 2.740747 1.527777 0.000000 2.513988 2.865157 4.924322 1.540440 2.565785 0.000000 1.460975 4.363114 6.277004 2.460891 3.736279 3.073972 0.000000 4.227920 1.397730 1.252499 3.742789 2.443839 4.191892 5.664395 0.000000 5.127311 2.394306 2.471749 4.833438 3.772467 4.978503 6.490043 1.513422 0.000000 2.112690 3.389000 4.813501 1.117122 2.131732 2.182535 2.664419 4.550587 5.779966 0.000000 3.365386 2.118718 2.670411 2.184875 1.105428 2.927200 4.575321 2.700891 4.111842 2.406534 0.000000 2.512887 2.120488 2.722940 2.173539 1.103574 3.507597 3.860142 2.716727 4.088054 2.546083 1.798149 0.000000 2.835393 3.917718 6.004085 2.197334 3.521062 1.104103 2.832806 5.272008 6.006996 2.511972 3.886401 4.349764 0.000000 3.460870 3.123610 4.856462 2.186190 2.793387 1.105662 4.079992 4.255009 5.092264 2.544445 2.724621 3.845036 1.784318 0.000000 2.751556 2.565131 4.811129 2.178984 2.855514 1.101942 3.433197 3.855299 4.333607 3.098021 3.376018 3.785498 1.796803 1.789877 0.000000 2.136793 4.943485 6.670737 2.700922 4.018622 3.417454 1.112315 6.220442 7.213285 2.420056 4.673337 4.093743 3.058388 4.250654 4.057568 0.000000 2.055396 4.939060 6.757205 3.366458 4.428849 4.073429 1.101593 6.144818 6.875696 3.613828 5.364928 4.341093 3.872168 5.112658 4.266060 1.804818 0.000000 2.144426 4.650278 6.776052 2.839231 4.237078 2.858458 1.109008 6.018676 6.685746 3.159776 5.021319 4.592731 2.328253 3.892325 3.096262 1.806635 1.798944 0.000000 5.119398 2.517313 3.288434 4.772193 3.983667 4.580836 6.367514 2.167317 1.101369 5.781304 4.331512 4.530855 5.546545 4.678869 3.784784 7.139983 6.821678 6.379515 0.000000 5.132178 2.845023 3.031190 5.153465 4.181562 5.439565 6.456294 2.148773 1.105286 6.140956 4.732926 4.289974 6.401186 5.747512 4.737334 7.267373 6.666760 6.701394 1.782205 0.000000 6.149119 3.307788 2.659182 5.751757 4.566260 5.884313 7.536981 2.149854 1.100236 6.628043 4.708245 4.839732 6.939774 5.853692 5.285566 8.213390 7.938684 7.749612 1.809778 1.790248 0.000000 C6H12O3 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 0 120.0624 AuxInfo=1/0/N:6,9,7,5,4,8,3,1,2/CRV:6.3,7.1/rA:21OOO1CCCCC3CHHHHHHHHHHHH/rB:;;s1;s2s4;s4;s1;s2s3;s8;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 3.2554840 0.7126994 0.7053403 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= 2940 LenP2D= 10292. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 3.98D-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= 113 113 113 113 113 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -460.692808697284 -460.764563499742 -0.071754802458 -460.802268005441 -0.037704505699 -460.490117869600 0.312150135842 -460.897392167650 -0.407274298050 -460.919746415847 -0.022354248198 -460.921392852847 -0.001646437000 -460.921456205318 -0.000063352471 -460.921461824084 -0.000005618765 -460.921519722758 -0.000057898675 -460.921519834408 -0.000000111650 -460.921519816688 0.000000017720 -460.921519849885 -0.000000033197 -460.921519857872 -0.000000007987 -460.921519857935 -0.000000000062 -460.921519857942 -0.000000000008 -460.921519858 16 4.587704804896e+02 -2.018009120042e+03 6.287328647215e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22515050. IVT= 59140 IEndB= 59140 NGot= 939524096 MDV= 917977667 LenX= 917977667 LenY= 917964230 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= 939523768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22511426. 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= 4.25D-15 1.52D-09 XBig12= 8.33D+01 4.46D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.25D-15 1.52D-09 XBig12= 2.63D+01 1.91D+00. 63 vectors produced by pass 2 Test12= 4.25D-15 1.52D-09 XBig12= 7.12D-02 2.74D-02. 63 vectors produced by pass 3 Test12= 4.25D-15 1.52D-09 XBig12= 1.53D-05 5.14D-04. 29 vectors produced by pass 4 Test12= 4.25D-15 1.52D-09 XBig12= 5.80D-10 2.72D-06. 3 vectors produced by pass 5 Test12= 4.25D-15 1.52D-09 XBig12= 2.82D-14 2.21D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 284 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 92.989 -0.426 69.514 0.078 -2.953 65.454 130.421 -12.470 119.200 1.985 -10.050 102.565 (Enter /mnt/data/applications/G09/g09/l716.exe) PT483S 2017-05-16T05:32:53.000+02:00 -18.80037 -18.75998 -18.75510 -10.02578 -9.95996 -9.95225 -9.93603 -9.90484 -9.88926 -1.00286 -0.93250 -0.92182 -0.72347 -0.68151 -0.63192 -0.61393 -0.54078 -0.49618 -0.44811 -0.44196 -0.41841 -0.41697 -0.40096 -0.38927 -0.38122 -0.36003 -0.35405 -0.35209 -0.33983 -0.31933 -0.31556 -0.29550 -0.26182 -0.25208 -0.22220 -0.20408 -0.04032 0.04227 0.06405 0.09342 0.09733 0.10638 0.11749 0.12939 0.13628 0.14317 0.15604 0.15827 0.16420 0.17074 0.17875 0.18664 0.19305 0.20209 0.21116 0.22023 0.24330 0.25573 0.26159 0.26455 0.28322 0.29137 0.30700 0.31331 0.33023 0.34063 0.36377 0.37392 0.39377 0.42709 0.44297 0.44558 0.47312 0.50821 0.54494 0.60818 0.65811 0.70787 0.71729 0.76050 0.81402 0.84816 0.85244 0.87043 0.88401 0.91283 0.92355 0.96306 0.97651 1.01531 1.03314 1.04598 1.07532 1.08718 1.08925 1.11693 1.12733 1.16155 1.21150 1.24341 1.29110 1.31313 1.63157 1.71861 1.73322 22.37049 22.46120 22.52913 22.59340 22.61299 22.62538 41.50530 41.52299 41.52907 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 O C C C C C C H H H H H H H H H H H H -0.274077 -0.257499 -0.253367 0.016002 -0.277076 -0.704069 -0.508162 0.300228 -0.753058 0.175756 0.217972 0.255250 0.215076 0.213379 0.255230 0.193984 0.235732 0.208770 0.244997 0.251388 0.243543 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O O C C C C C C -0.274077 -0.257499 -0.253367 0.191757 0.196147 -0.020384 0.130323 0.300228 -0.013130 0.00000 -9.81567804e-01 6.62451045e-01 3.26781747e-01 9.29891739e+01 -4.26107734e-01 6.95141753e+01 7.79874639e-02 -2.95255362e+00 6.54538138e+01 -8.4680 -0.0015 -0.0011 -0.0008 1.6349 7.1329 18.7405 30.2071 58.8863 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 15.7706 29.8478 58.8421 71.1818 140.1094 177.1062 190.9540 227.2381 240.5438 286.3012 348.2852 393.4393 442.7028 564.7293 581.6885 620.2386 754.9461 840.7216 880.4830 910.7402 962.6502 999.8881 1026.2937 1043.7770 1058.8531 1101.7182 1112.9095 1152.4601 1158.5519 1207.3290 1236.2572 1319.8457 1345.8800 1359.4594 1382.8616 1386.7860 1434.7564 1451.2124 1453.9131 1455.4351 1457.1736 1466.8095 1479.2942 1484.4241 1646.6496 2903.7442 2926.7180 2994.4618 3006.7504 3008.7601 3017.1213 3081.7558 3088.3946 3099.7557 3099.7767 3113.4965 3139.6008 1.3872 2.4298 3.2526 2.4321 2.9214 3.4207 1.1604 3.7162 1.2975 2.7022 2.0908 3.0168 2.9582 3.2337 4.1219 3.4466 3.1501 3.6639 2.6566 2.1673 2.4670 1.8258 4.4358 1.6541 1.8523 2.0794 1.2850 1.9704 1.4390 3.7038 1.1279 1.2713 1.5392 1.4723 1.2373 1.2569 1.1310 1.0672 1.0624 1.0529 1.0621 1.0537 1.0584 1.0539 9.4960 1.0820 1.0369 1.0378 1.0378 1.0978 1.0585 1.0986 1.1058 1.0964 1.0957 1.0999 1.1022 0.0002 0.0013 0.0066 0.0073 0.0338 0.0632 0.0249 0.1131 0.0442 0.1305 0.1494 0.2751 0.3416 0.6076 0.8217 0.7812 1.0578 1.5258 1.2135 1.0591 1.3469 1.0755 2.7527 1.0618 1.2235 1.4871 0.9377 1.5419 1.1380 3.1809 1.0157 1.3048 1.6427 1.6031 1.3941 1.4242 1.3717 1.3242 1.3232 1.3140 1.3288 1.3358 1.3647 1.3682 15.1703 5.3752 5.2329 5.4829 5.5281 5.8555 5.6770 6.1474 6.2141 6.2071 6.2028 6.2820 6.4013 0.8004 0.2837 2.3479 7.7298 2.1986 3.6649 1.9541 7.6687 1.5281 4.2970 1.9967 6.2128 7.6066 3.3054 6.1914 1.8137 10.4648 11.6831 4.2483 9.6780 54.0218 86.4965 53.5593 12.7746 25.6977 38.3024 1.0638 21.6559 13.8950 363.4055 11.9390 14.2376 11.2759 3.5334 40.7285 40.6053 1.4098 8.9802 24.2562 14.9924 20.0544 9.7784 12.0831 8.2313 210.2309 60.6077 86.3520 15.8822 1.8688 72.8711 24.4544 32.2815 25.5654 7.3725 28.7869 21.6894 10.3169 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.03 0.01 0.00 -0.01 -0.02 -0.07 0.02 0.04 0.08 0.00 -0.02 -0.02 0.00 -0.03 -0.07 0.03 -0.03 0.02 -0.03 0.04 0.04 0.01 0.01 0.01 0.01 0.00 -0.01 0.01 -0.03 -0.02 0.02 -0.05 -0.08 -0.02 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