Gaussian 09 GINC-KIMIK2035 CBGUSER 000155626 EM64L-G09RevD.01 31-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 136.1064 0 1 AuxInfo=1/0/N:11,10,8,7,4,6,3,9,5,2,1/CRV:1.3,4.3,6.3,8.3/rA:27OCCCCC3C3CC3CC3HHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s2;s5s6;s2;s5;s9;s9;s3;s3;s4;s4;s5;s6;s7;s8;s8;s8;s1;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2642.inp" -scrdir="/scratch/" chk=000155626.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 000155626 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 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 10 10 10 11 11 2 22 3 6 8 4 12 13 5 14 15 7 9 16 7 17 18 19 20 21 10 11 23 24 25 26 27 1.4312 0.9725 1.5408 1.5077 1.5313 1.53 1.098 1.0971 1.5382 1.0973 1.0976 1.5065 1.4988 1.099 1.3412 1.0872 1.0875 1.0965 1.0954 1.0963 1.4999 1.3413 1.0949 1.095 1.0951 1.0852 1.0848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 2 1 1 1 3 3 6 2 2 2 4 4 12 3 3 3 5 5 14 4 4 4 7 7 9 2 2 7 5 5 6 2 2 2 19 19 20 5 5 10 9 9 9 23 23 24 9 9 26 1 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 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 22 3 6 8 6 8 8 4 12 13 12 13 13 5 14 15 14 15 15 7 9 16 9 16 16 7 17 17 6 18 18 19 20 21 20 21 21 10 11 11 23 24 25 24 25 25 26 27 27 108.1531 107.9856 107.9578 107.8584 112.2228 109.7082 110.9504 111.4413 110.3326 110.487 108.5739 108.7014 107.1811 111.1044 108.2566 109.2102 112.3208 109.5474 106.2468 112.3589 109.582 107.8216 111.5419 106.255 109.1192 123.5523 117.8842 118.5624 123.4348 118.1366 118.4254 110.9881 111.8029 110.8898 108.3325 106.2792 108.3404 116.1732 121.9091 121.9177 110.3173 110.3552 112.0997 108.6085 107.6656 107.6716 121.0666 122.139 116.7923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 22 1 1 1 6 6 6 8 8 8 1 1 3 3 8 8 1 1 1 3 3 3 6 6 6 2 2 2 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 4 4 9 9 16 16 4 4 7 7 16 16 2 2 17 17 5 5 5 11 11 11 5 5 10 10 1 1 1 2 2 2 2 2 2 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 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 9 9 9 9 9 9 9 9 9 9 2 2 2 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 7 7 7 7 10 10 10 10 10 10 11 11 11 11 3 6 8 4 12 13 4 12 13 4 12 13 7 17 7 17 7 17 19 20 21 19 20 21 19 20 21 5 14 15 5 14 15 5 14 15 7 9 16 7 9 16 7 9 16 6 18 6 18 6 18 10 11 10 11 10 11 5 18 5 18 23 24 25 23 24 25 26 27 26 27 -60.7194 177.7319 57.7768 -75.9521 163.3522 45.0098 42.9165 -77.7792 163.8784 166.7399 46.0441 -72.2983 106.1552 -74.2228 -12.7297 166.8923 -135.8571 43.7649 57.2954 178.3797 -60.5946 174.683 -64.2327 56.793 -60.7527 60.3316 -178.6427 -59.4307 64.3484 179.6206 62.2903 -173.9305 -58.6584 178.5693 -57.6515 57.6206 43.7429 168.3347 -73.011 -77.6866 46.9052 165.5595 164.493 -70.9152 47.7392 -13.7112 166.9474 -137.2149 43.4436 103.976 -75.3654 117.846 -62.1803 -117.0889 62.8848 -0.0017 179.972 -2.1399 177.1997 178.2405 -2.4198 -59.9722 60.0477 -179.9455 120.0541 -119.9259 0.0808 179.964 -0.5867 -0.0638 179.3855 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 162 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 27 27 27 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= 4851 NPrTT= 24150 LenC2= 4657 LenP2D= 16359. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.63D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00281 0.00334 0.00377 0.00489 0.00611 0.00750 0.01195 0.01294 0.01593 0.01767 0.02892 0.03011 0.03095 0.03277 0.03993 0.04668 0.04896 0.05377 0.05518 0.05589 0.05787 0.06387 0.06601 0.07104 0.07254 0.07850 0.08060 0.08283 0.08685 0.10722 0.13889 0.15006 0.15524 0.15892 0.15929 0.16000 0.16001 0.16008 0.16034 0.16049 0.16133 0.16256 0.16715 0.17565 0.19888 0.20872 0.23976 0.24702 0.26987 0.28033 0.28134 0.28720 0.30446 0.31102 0.31959 0.33484 0.33823 0.33872 0.33978 0.34021 0.34046 0.34091 0.34196 0.34219 0.34310 0.34416 0.34748 0.34879 0.35146 0.35253 0.35453 0.36000 0.52368 0.55704 0.58037 RFO step: Lambda=-4.24075469D-08. 1 2 0.00042185 0.00000030 0.00000031 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 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 2.83217 1.87789 2.92952 2.87080 2.91993 2.91299 2.09625 2.09453 2.94591 2.09004 2.09063 2.87459 2.90082 2.10879 2.56431 2.07545 2.07717 2.08773 2.08780 2.09434 2.87038 2.56935 2.09363 2.09445 2.08497 2.07202 2.07089 1.88036 1.91433 1.82908 1.90128 1.93758 1.94482 1.93294 1.94035 1.90463 1.90301 1.91548 1.93054 1.86824 1.92770 1.90177 1.93062 1.89532 1.92487 1.88249 1.91774 1.93771 1.87182 1.98634 1.87828 1.86676 2.16161 2.02257 2.09900 2.16649 2.03155 2.08508 1.92331 1.94055 1.93536 1.89128 1.89110 1.88066 2.01536 2.13785 2.12946 1.94103 1.93613 1.95091 1.86097 1.88424 1.88708 2.11934 2.12324 2.04056 -1.25692 2.94517 0.87597 -1.24791 2.92012 0.88502 0.76519 -1.34997 2.89812 2.92855 0.81339 -1.22170 1.84962 -1.28855 -0.21578 2.92923 -2.38591 0.75911 0.94300 3.04038 -1.15079 3.05735 -1.12845 0.96357 -1.05984 1.03754 3.12956 -1.10917 0.97137 3.03796 0.99962 3.08016 -1.13643 3.05712 -1.14552 0.92107 0.83401 3.04685 -1.20271 -1.25044 0.96240 2.99603 2.97343 -1.09692 0.93671 -0.29332 2.86131 -2.47854 0.67609 1.73934 -1.38921 1.42641 -1.68135 -2.68224 0.49319 -0.61033 2.56509 -0.01933 3.10885 3.11870 -0.03631 -0.95972 1.10838 -3.06714 2.14822 -2.06686 0.04080 3.10679 -0.02450 0.00121 -3.13008 0.00007 -0.00001 -0.00001 -0.00003 -0.00002 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00003 0.00001 -0.00004 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00033 -0.00001 -0.00012 -0.00008 -0.00011 0.00005 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00010 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00005 0.00000 0.00001 0.00000 -0.00002 -0.00009 -0.00009 -0.00004 -0.00014 0.00010 0.00006 0.00010 0.00009 0.00004 0.00001 -0.00007 -0.00002 -0.00006 0.00006 0.00000 -0.00005 0.00010 -0.00009 -0.00001 0.00007 0.00012 -0.00008 -0.00004 -0.00005 -0.00002 -0.00001 0.00006 -0.00005 -0.00001 0.00008 -0.00007 0.00000 0.00005 0.00002 0.00000 -0.00007 0.00000 0.00001 0.00004 -0.00004 0.00007 -0.00001 -0.00002 0.00005 -0.00003 -0.00006 0.00000 0.00006 -0.00005 0.00165 0.00159 0.00157 -0.00015 -0.00015 -0.00010 -0.00019 -0.00019 -0.00014 0.00005 0.00005 0.00010 -0.00007 -0.00001 0.00001 0.00007 -0.00020 -0.00015 0.00007 0.00010 0.00015 -0.00011 -0.00008 -0.00003 0.00014 0.00017 0.00022 0.00032 0.00047 0.00044 0.00039 0.00054 0.00050 0.00026 0.00041 0.00037 -0.00020 -0.00011 -0.00013 -0.00029 -0.00020 -0.00022 -0.00028 -0.00020 -0.00021 0.00000 0.00004 -0.00019 -0.00015 -0.00010 -0.00005 0.00075 0.00047 0.00091 0.00062 0.00081 0.00052 0.00008 0.00004 0.00002 -0.00002 -0.00012 -0.00002 -0.00012 0.00017 0.00027 0.00017 0.00028 0.00017 -0.00003 -0.00013 0.00004 0.00000 0.00003 -0.00007 0.00001 0.00002 0.00000 -0.00001 -0.00010 0.00000 -0.00001 0.00003 0.00003 0.00002 0.00003 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00006 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00014 0.00001 -0.00009 0.00005 -0.00006 0.00005 0.00004 0.00000 0.00010 0.00001 -0.00003 -0.00012 0.00004 -0.00007 0.00001 -0.00008 0.00006 0.00003 0.00004 -0.00004 0.00012 -0.00006 0.00002 -0.00004 -0.00001 -0.00003 0.00009 -0.00005 0.00004 0.00002 -0.00006 0.00005 0.00002 -0.00001 -0.00001 -0.00005 -0.00001 0.00012 -0.00001 -0.00011 0.00004 -0.00006 -0.00001 0.00002 0.00002 0.00000 0.00001 0.00002 -0.00003 0.00037 0.00048 0.00046 0.00026 0.00024 0.00012 0.00013 0.00010 -0.00001 0.00017 0.00014 0.00003 -0.00008 -0.00024 -0.00001 -0.00017 -0.00006 -0.00022 -0.00011 -0.00007 -0.00008 -0.00004 0.00000 0.00000 -0.00005 -0.00001 -0.00002 -0.00017 -0.00013 -0.00011 -0.00007 -0.00003 -0.00001 -0.00010 -0.00006 -0.00005 0.00005 0.00013 0.00015 0.00004 0.00012 0.00014 -0.00007 0.00001 0.00003 0.00003 0.00011 -0.00012 -0.00004 -0.00009 -0.00001 -0.00033 -0.00023 -0.00027 -0.00017 -0.00032 -0.00022 -0.00007 -0.00015 0.00010 0.00002 0.00018 0.00019 0.00014 0.00008 0.00009 0.00004 -0.00020 0.00010 -0.00010 0.00020 0.00037 0.00000 -0.00008 -0.00015 -0.00010 0.00007 -0.00001 0.00000 -0.00008 -0.00002 0.00000 0.00002 -0.00007 0.00003 0.00005 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00004 0.00000 -0.00005 0.00000 0.00001 0.00000 -0.00001 -0.00023 -0.00008 -0.00013 -0.00009 0.00005 0.00010 0.00013 0.00009 0.00014 0.00003 -0.00009 -0.00014 -0.00002 -0.00001 0.00001 -0.00012 0.00016 -0.00006 0.00004 0.00003 0.00024 -0.00014 -0.00003 -0.00009 -0.00003 -0.00004 0.00015 -0.00011 0.00003 0.00010 -0.00013 0.00005 0.00007 0.00001 -0.00001 -0.00012 -0.00001 0.00013 0.00003 -0.00015 0.00010 -0.00007 -0.00004 0.00007 0.00000 -0.00007 0.00000 0.00008 -0.00008 0.00202 0.00207 0.00203 0.00012 0.00008 0.00002 -0.00006 -0.00009 -0.00016 0.00022 0.00019 0.00012 -0.00014 -0.00025 0.00000 -0.00010 -0.00026 -0.00036 -0.00004 0.00003 0.00007 -0.00014 -0.00007 -0.00003 0.00009 0.00016 0.00020 0.00015 0.00035 0.00032 0.00032 0.00051 0.00049 0.00015 0.00035 0.00032 -0.00015 0.00002 0.00002 -0.00025 -0.00008 -0.00008 -0.00035 -0.00019 -0.00018 0.00002 0.00014 -0.00030 -0.00018 -0.00018 -0.00006 0.00042 0.00023 0.00064 0.00045 0.00049 0.00030 0.00002 -0.00011 0.00013 0.00000 0.00006 0.00018 0.00002 0.00025 0.00037 0.00021 0.00008 0.00028 -0.00013 0.00007 2.83254 1.87789 2.92944 2.87064 2.91983 2.91306 2.09624 2.09453 2.94583 2.09003 2.09063 2.87462 2.90075 2.10883 2.56435 2.07544 2.07715 2.08772 2.08781 2.09433 2.87042 2.56935 2.09358 2.09445 2.08498 2.07202 2.07088 1.88013 1.91425 1.82895 1.90118 1.93763 1.94492 1.93307 1.94044 1.90477 1.90304 1.91538 1.93040 1.86822 1.92769 1.90178 1.93049 1.89548 1.92481 1.88253 1.91777 1.93795 1.87168 1.98632 1.87819 1.86673 2.16157 2.02271 2.09889 2.16652 2.03165 2.08495 1.92337 1.94062 1.93537 1.89127 1.89098 1.88065 2.01550 2.13787 2.12931 1.94113 1.93606 1.95087 1.86105 1.88423 1.88702 2.11934 2.12332 2.04048 -1.25490 2.94724 0.87800 -1.24780 2.92020 0.88504 0.76513 -1.35006 2.89796 2.92877 0.81359 -1.22158 1.84948 -1.28879 -0.21578 2.92913 -2.38617 0.75875 0.94295 3.04040 -1.15072 3.05721 -1.12852 0.96354 -1.05975 1.03770 3.12976 -1.10902 0.97172 3.03828 0.99994 3.08068 -1.13595 3.05728 -1.14517 0.92139 0.83386 3.04687 -1.20269 -1.25069 0.96231 2.99595 2.97308 -1.09710 0.93653 -0.29330 2.86145 -2.47884 0.67591 1.73916 -1.38928 1.42683 -1.68112 -2.68160 0.49364 -0.60984 2.56539 -0.01931 3.10875 3.11882 -0.03631 -0.95966 1.10856 -3.06713 2.14847 -2.06649 0.04101 3.10687 -0.02423 0.00109 -3.13001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000011 0.002247 0.000422 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.381097e-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 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 10 10 10 11 11 2 22 3 6 8 4 12 13 5 14 15 7 9 16 7 17 18 19 20 21 10 11 23 24 25 26 27 1.4987 0.9937 1.5502 1.5192 1.5452 1.5415 1.1093 1.1084 1.5589 1.106 1.1063 1.5212 1.535 1.1159 1.357 1.0983 1.0992 1.1048 1.1048 1.1083 1.5189 1.3596 1.1079 1.1083 1.1033 1.0965 1.0959 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 2 1 1 1 3 3 6 2 2 2 4 4 12 3 3 3 5 5 14 4 4 4 7 7 9 2 2 7 5 5 6 2 2 2 19 19 20 5 5 10 9 9 9 23 23 24 9 9 26 1 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 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 22 3 6 8 6 8 8 4 12 13 12 13 13 5 14 15 14 15 15 7 9 16 9 16 16 7 17 17 6 18 18 19 20 21 20 21 21 10 11 11 23 24 25 24 25 25 26 27 27 107.7367 109.6831 104.7983 108.9353 111.0151 111.43 110.7491 111.1739 109.1274 109.0344 109.7486 110.6118 107.0424 110.4492 108.9635 110.6162 108.5938 110.2869 107.8588 109.8782 111.0225 107.2474 113.8091 107.6178 106.9575 123.8512 115.8847 120.2638 124.1306 116.3991 119.4662 110.1978 111.1855 110.8877 108.3624 108.3519 107.7538 115.4718 122.4896 122.0091 111.2126 110.932 111.779 106.626 107.9588 108.1219 121.4292 121.6528 116.9155 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 22 1 1 1 6 6 6 8 8 8 1 1 3 3 8 8 1 1 1 3 3 3 6 6 6 2 2 2 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 4 4 9 9 16 16 4 4 7 7 16 16 2 2 17 17 5 5 5 11 11 11 5 5 10 1 1 1 2 2 2 2 2 2 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 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 9 9 9 9 9 9 9 9 9 2 2 2 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 7 7 7 7 10 10 10 10 10 10 11 11 11 3 6 8 4 12 13 4 12 13 4 12 13 7 17 7 17 7 17 19 20 21 19 20 21 19 20 21 5 14 15 5 14 15 5 14 15 7 9 16 7 9 16 7 9 16 6 18 6 18 6 18 10 11 10 11 10 11 5 18 5 18 23 24 25 23 24 25 26 27 26 -72.016 168.746 50.1895 -71.5 167.3104 50.708 43.842 -77.3476 166.0499 167.7936 46.604 -69.9984 105.9754 -73.8283 -12.3635 167.8328 -136.7024 43.4939 54.0296 174.2007 -65.9354 175.1734 -64.6555 55.2084 -60.7246 59.4465 179.3103 -63.5508 55.6556 174.0623 57.274 176.4804 -65.1129 175.1603 -65.6334 52.7733 47.7852 174.5714 -68.9102 -71.645 55.1412 171.6597 170.3651 -62.8487 53.6697 -16.8062 163.941 -142.0098 38.7374 99.6567 -79.5961 81.7273 -96.3344 -153.6807 28.2575 -34.9691 146.9691 -1.1073 178.124 178.6882 -2.0805 -54.9881 63.5057 -175.7344 123.0839 -118.4223 2.3376 178.0059 -1.4038 0.0695 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:11,10,8,7,4,6,3,9,5,2,1/CRV:1.3,4.3,6.3,8.3/rA:27OCCCCC3C3CC3CC3HHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s2;s5s6;s2;s5;s9;s9;s3;s3;s4;s4;s5;s6;s7;s8;s8;s8;s1;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.431175 0.000000 2.404996 1.540768 0.000000 3.066171 2.537350 1.529956 0.000000 3.783880 3.004934 2.530164 1.538237 0.000000 2.377430 1.507749 2.530712 2.862730 2.508945 0.000000 3.344723 2.511440 2.862236 2.529584 1.506501 1.341172 0.000000 2.395298 1.531341 2.512035 3.866348 4.292549 2.503884 3.661871 0.000000 4.741333 4.279913 3.833411 2.481550 1.498825 3.647346 2.484794 5.678009 0.000000 6.161525 5.541111 4.916314 3.591059 2.545471 4.863231 3.585665 6.825951 1.499910 0.000000 4.679244 4.615764 4.393671 3.045180 2.484088 4.010499 3.070567 6.115011 1.341269 2.485154 0.000000 3.344876 2.180674 1.098031 2.148640 2.770554 2.934724 3.140243 2.650507 4.189618 5.014859 5.009181 0.000000 2.555799 2.181914 1.097073 2.149579 3.471725 3.461961 3.904083 2.862291 4.618986 5.699042 5.036923 1.766610 0.000000 2.772953 2.790597 2.144003 1.097319 2.202819 3.162797 2.959643 4.239817 2.665395 3.963936 2.708092 3.044704 2.441247 0.000000 4.008822 3.482514 2.156553 1.097646 2.168147 3.903364 3.454242 4.653585 2.811860 3.554727 3.496403 2.461084 2.455830 1.755818 0.000000 4.557348 3.526763 2.853455 2.146800 1.098997 3.074819 2.098621 4.552388 2.129156 2.539093 3.366374 2.654679 3.808757 3.071213 2.394759 0.000000 2.846872 2.233503 3.518829 3.941608 3.483356 1.087183 2.091648 2.748913 4.482189 5.659699 4.724806 3.861172 4.373865 4.151085 4.989746 3.996601 0.000000 4.245676 3.484513 3.940486 3.519195 2.235474 2.090434 1.087488 4.487499 2.743191 3.594128 3.271720 4.124359 4.990436 3.891925 4.364909 2.633680 2.378974 0.000000 2.642027 2.179473 3.475724 4.698350 4.979694 2.772978 4.075638 1.096486 6.278816 7.487975 6.582161 3.705717 3.820955 4.933821 5.583192 5.328433 2.588346 4.739278 0.000000 3.363092 2.188837 2.810068 4.135154 4.338189 2.781439 3.730598 1.095417 5.804662 6.771103 6.450253 2.506013 3.320464 4.742770 4.814794 4.336504 3.015118 4.459660 1.777018 0.000000 2.666372 2.178075 2.736473 4.217559 4.954248 3.460264 4.557875 1.096271 6.325342 7.477039 6.727386 2.893919 2.653341 4.520831 4.853141 5.203233 3.787384 5.465648 1.754423 1.776931 0.000000 0.972514 1.965024 2.561379 3.425378 4.420437 3.224244 4.177586 2.529557 5.408233 6.791518 5.366238 3.475141 2.292870 3.119199 4.195042 5.115429 3.710395 5.136787 2.864752 3.550236 2.374783 0.000000 6.425267 5.737086 4.838713 3.541634 2.817630 5.299465 4.115181 6.954131 2.142198 1.094909 3.197710 4.813262 5.511407 4.046060 3.182206 2.552675 6.201160 4.320979 7.738521 6.842666 7.489660 6.931936 0.000000 6.522998 5.738081 5.259569 4.136338 2.818790 4.864983 3.536315 6.889535 2.142708 1.094957 3.197461 5.203090 6.162226 4.655076 4.214346 2.554114 5.539065 3.294249 7.497117 6.696743 7.641836 7.217863 1.778449 0.000000 6.890976 6.422909 5.842568 4.429875 3.491275 5.709771 4.436008 7.774576 2.164460 1.095097 2.623961 6.034698 6.564462 4.601168 4.363069 3.620016 6.450377 4.333213 8.390590 7.786261 8.420894 7.531949 1.767989 1.768095 0.000000 5.675656 5.691719 5.444619 4.042868 3.478996 5.051069 4.072273 7.194458 2.116355 2.716100 1.085221 6.045450 6.036516 3.649727 4.341697 4.244201 5.696869 4.105530 7.635685 7.530542 7.799286 6.343592 3.470480 3.470099 2.391291 0.000000 3.882022 4.089176 4.104905 2.964842 2.733616 3.597991 2.989279 5.602935 2.126954 3.486408 1.084824 4.899234 4.661416 2.344046 3.634863 3.783962 4.244334 3.335161 5.970794 6.098918 6.177583 4.580739 4.129292 4.125034 3.708036 1.848209 0.000000 2.4343322 0.6260100 0.6255934 -9.88576 -9.88571 -9.88311 -9.88227 -9.87900 -9.86929 -0.93857 -0.76803 -0.72265 -0.67480 -0.67436 -0.61823 -0.61031 -0.55213 -0.54455 -0.47815 -0.46417 -0.44030 -0.41930 -0.40693 -0.39794 -0.38471 -0.37558 -0.36444 -0.35906 -0.34725 -0.33446 -0.32899 -0.31771 -0.30853 -0.29705 -0.28102 -0.26892 -0.25630 -0.22236 -0.20855 -0.20138 -0.01585 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-0.68145 0.20346 0.26451 -0.67152 -0.02471 0.28886 0.35723 0.64754 -1.34736 -0.54297 -0.23870 0.10302 0.21377 0.58902 0.16480 -1.89956 -0.19246 0.56281 -1.22723 -2.07896 0.25149 0.14038 -0.05635 -0.38536 0.36645 0.43355 0.67318 -0.63399 0.25017 -0.28448 0.47221 0.05009 0.13315 -0.15498 0.16174 0.00781 -0.46723 -0.37083 0.09665 -0.32702 0.31808 -1.47613 1.46125 -2.30619 -2.69323 0.30436 -1.36126 -0.44558 0.11459 -0.01594 0.01653 0.02000 0.03740 0.03787 0.02515 0.05339 -0.08715 0.05809 -0.00588 0.00643 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13230 0.85948 0.94241 0.91170 1.24175 1.17170 1.05155 0.43769 0.36911 0.31626 1.17441 0.81397 0.74884 0.46078 0.90268 0.90751 0.72611 0.00734 0.04437 -0.05339 1.17427 0.81412 0.72399 0.63116 0.88147 0.87887 0.91757 0.08983 0.15904 0.26737 1.17426 0.81416 0.72345 0.63447 0.86229 0.88766 0.92517 0.07224 0.18411 0.20131 1.17422 0.81402 0.72593 0.62321 0.88931 0.87379 0.91140 0.00311 0.02440 0.15192 1.17438 0.81405 0.75317 0.49473 0.92406 0.90909 0.78283 0.02503 0.09931 0.24075 1.17444 0.81401 0.75636 0.51298 0.92803 0.91023 0.75558 0.05173 0.10016 0.24262 1.17423 0.81424 0.72863 0.69013 0.88100 0.92446 0.92170 0.16639 0.22139 0.24473 1.17445 0.81398 0.76112 0.34052 0.88688 0.75495 0.92425 -0.23475 0.17664 -0.11327 1.17419 0.81426 0.72767 0.72403 0.90135 0.92244 0.92047 0.18369 0.23032 0.24787 1.17436 0.81418 0.74577 0.61323 0.94003 0.78057 0.92844 0.31877 0.28322 0.14622 0.51789 0.27826 0.51913 0.26683 0.51589 0.23542 0.51941 0.26833 0.51870 0.26695 0.51957 0.25816 0.52037 0.25095 0.51236 0.25113 0.51340 0.26115 0.51550 0.27948 0.50046 0.17276 0.51335 0.25840 0.51338 0.25853 0.51430 0.25589 0.51898 0.26240 0.51708 0.24455 -0.3436 -1.4158 -1.7983 2.3144 -62.3150 -66.0998 -70.2562 3.5721 -0.6445 -2.1736 3.9087 0.1239 -4.0326 3.5721 -0.6445 -2.1736 -7.0397 7.9319 2.7463 -8.6361 -7.0655 3.4813 4.4776 -3.0911 0.6054 7.6398 -1944.4504 -364.7198 -362.4832 28.2068 -17.3187 -8.1168 -6.3434 -0.1802 -4.5140 -394.0282 -396.6386 -127.0329 -18.0092 -19.2254 16.4345 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:11,10,8,7,4,6,3,9,5,2,1/CRV:1.3,4.3,6.3,8.3/rA:27OCCCCC3C3CC3CC3HHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s2;s5s6;s2;s5;s9;s9;s3;s3;s4;s4;s5;s6;s7;s8;s8;s8;s1;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.498721 0.000000 2.492891 1.550237 0.000000 3.097073 2.550630 1.541486 0.000000 3.853733 3.056800 2.546665 1.558909 0.000000 2.391041 1.519160 2.529861 2.858130 2.543950 0.000000 3.366398 2.538867 2.862276 2.521267 1.521170 1.356972 0.000000 2.477219 1.545159 2.557560 3.913278 4.356885 2.521623 3.700596 0.000000 4.896412 4.412447 3.908001 2.550188 1.535046 3.760779 2.560393 5.810559 0.000000 6.125428 5.551426 4.703566 3.312487 2.582453 5.080744 3.884819 6.875904 1.518938 0.000000 5.080145 4.904937 4.740903 3.432104 2.539124 4.063903 2.954932 6.358678 1.359639 2.518956 0.000000 3.438692 2.181905 1.109288 2.182262 2.762423 2.915928 3.119838 2.690290 4.216914 4.818442 5.230596 0.000000 2.656321 2.180021 1.108377 2.192628 3.515940 3.468054 3.922865 2.875336 4.733084 5.398699 5.537109 1.783172 0.000000 2.718943 2.744711 2.169673 1.106003 2.180128 3.051812 2.846033 4.234811 2.738178 3.677114 3.212190 3.089170 2.554214 0.000000 4.032791 3.513468 2.191131 1.106314 2.202287 3.928834 3.478574 4.736690 2.826437 3.057094 3.880527 2.563057 2.497346 1.788198 0.000000 4.620168 3.549472 2.830370 2.169581 1.115926 3.107996 2.141683 4.584043 2.144969 2.634366 3.349578 2.593417 3.800134 3.077981 2.463821 0.000000 2.819507 2.229539 3.520207 3.944741 3.537404 1.098282 2.133027 2.734047 4.619701 6.000411 4.712867 3.847385 4.371068 4.032557 5.023744 4.057144 0.000000 4.265692 3.528472 3.953780 3.513419 2.238087 2.125329 1.099189 4.545312 2.774757 4.085024 2.876887 4.117438 5.021250 3.768157 4.390289 2.689575 2.451447 0.000000 2.679599 2.187880 3.514875 4.726857 5.033824 2.779907 4.102309 1.104778 6.407195 7.604317 6.766836 3.743861 3.836811 4.886501 5.645462 5.362202 2.553465 4.785448 0.000000 3.447494 2.200455 2.859233 4.193366 4.390503 2.784773 3.756315 1.104816 5.905353 6.859391 6.588502 2.548369 3.340921 4.748488 4.933306 4.357096 2.990455 4.503510 1.791697 0.000000 2.788056 2.199298 2.780819 4.267419 5.017756 3.489277 4.601239 1.108277 6.461737 7.416654 7.076028 2.930736 2.659577 4.557651 4.927006 5.218198 3.790415 5.528602 1.794386 1.787632 0.000000 0.993739 2.034973 2.751814 3.586297 4.587907 3.251752 4.254165 2.561984 5.667517 6.784259 5.934261 3.664195 2.513934 3.238702 4.358869 5.267144 3.655139 5.202425 2.806596 3.615865 2.458123 0.000000 6.039310 5.497816 4.404536 3.033903 2.828628 5.332199 4.308278 6.794234 2.180002 1.107900 3.266219 4.524749 4.913269 3.449643 2.432832 2.827013 6.347551 4.746131 7.623239 6.816971 7.179350 6.560960 0.000000 6.683525 5.889962 5.036346 3.847889 2.888458 5.331679 4.087426 7.066866 2.176803 1.108335 3.237791 4.910763 5.812555 4.433396 3.598726 2.519342 6.208994 4.166248 7.818464 6.875375 7.652742 7.352029 1.777223 0.000000 6.895312 6.470096 5.687540 4.224243 3.535867 5.934129 4.711051 7.854131 2.183592 1.103319 2.652461 5.884565 6.336167 4.385566 3.953172 3.701843 6.795494 4.770546 8.531534 7.890795 8.403689 7.573316 1.788447 1.790650 0.000000 6.059741 5.976330 5.752619 4.361828 3.545184 5.149626 4.036152 7.445461 2.146064 2.759104 1.096465 6.242122 6.488212 4.075086 4.644459 4.249267 5.754069 3.847281 7.843126 7.682672 8.141472 6.889420 3.556746 3.510971 2.427706 0.000000 4.515027 4.498268 4.678160 3.595253 2.783030 3.535185 2.644902 5.918832 2.147870 3.526861 1.095868 5.272041 5.487999 3.215537 4.294152 3.734292 4.005640 2.498399 6.168154 6.243737 6.695634 5.432206 4.196915 4.178225 3.746905 1.868426 0.000000 2.3500731 0.6195805 0.5843389 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= 140 141 141 141 141 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 4851 NPrTT= 24150 LenC2= 4643 LenP2D= 16271. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.71D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 141 141 141 141 141 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -464.901623189021 -464.993311147977 -0.091687958957 -465.190577141758 -0.197265993781 -465.196544346050 -0.005967204292 -465.200245209530 -0.003700863481 -465.200792079963 -0.000546870433 -465.200815269201 -0.000023189237 -465.200817612384 -0.000002343183 -465.200895770402 -0.000078158017 -465.200895761866 0.000000008536 -465.200895970381 -0.000000208515 -465.200896042866 -0.000000072484 -465.200896044409 -0.000000001543 -465.200896044482 -0.000000000073 -465.200896044513 -0.000000000031 -465.200896044511 0.000000000002 -465.200896045 16 4.634186973292e+02 -2.355801524506e+03 7.905578465686e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 939524096 MDV= 887896516 LenX= 887896516 LenY= 887875911 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.35166783e-01 -5.57006241e-01 -7.07520681e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006835009 0.016278873 0.035111035 -0.003498673 -0.007771324 -0.022418379 0.008587394 0.001700711 -0.007144704 -0.008490211 -0.005171810 -0.001586548 -0.007105516 -0.002463550 0.001107056 -0.007717250 0.000388922 0.002678544 0.002619200 -0.001533229 -0.000529977 -0.004204956 0.005279990 -0.005278062 0.013414742 0.001308375 -0.005936039 0.004660167 0.000656604 0.003529684 0.002703686 0.003209053 0.012467702 -0.002044121 0.000151675 -0.007012444 -0.006988458 -0.004185332 0.002188468 0.002676980 0.005230036 0.004144697 0.004483364 -0.004801531 -0.001523906 0.003164564 -0.003381252 -0.008113412 -0.007012376 0.004768169 0.001335042 0.006629209 0.004727917 -0.001047639 -0.001002072 0.006078827 0.001979046 0.000027200 0.000237800 -0.005948350 -0.002882431 -0.007991370 -0.000104433 -0.010831428 -0.012526641 0.005123013 0.000261289 -0.006292590 -0.006477785 0.000417094 0.003457499 -0.008152498 0.005032611 0.000542389 0.003121066 0.006359856 0.000718018 0.003920951 -0.006094874 0.001383770 0.004567870 0.035111035 0.007194623 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -465.211818213973 -465.211833536584 -0.000015322611 -465.211833600699 -0.000000064114 -465.211833629721 -0.000000029022 -465.211833657870 -0.000000028149 -465.211833660268 -0.000000002398 -465.211833660349 -0.000000000081 -465.211833660346 0.000000000003 -465.211833660350 -0.000000000003 -465.211833660 9 4.627210481956e+02 -2.335917922363e+03 7.810628095151e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 939524096 MDV= 887896516 LenX= 887896516 LenY= 887875911 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.748211 -9.956185 -9.906489 -9.905534 -9.896646 -9.892620 -9.891429 -9.888583 -9.888399 -9.886783 -9.875991 -0.913965 -0.760469 -0.718232 -0.672638 -0.668797 -0.615173 -0.607888 -0.545704 -0.539773 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1.390633 1.520038 1.715953 22.385950 22.487812 22.555757 22.611077 22.628870 22.649581 22.677208 22.689823 22.717771 22.743013 41.528660 29.118401 15.961344 15.957364 15.957377 15.955355 15.956741 15.954961 15.955835 15.957352 15.956022 15.955604 2.479327 1.430824 1.525555 1.488417 1.505082 1.421990 1.452872 1.372858 1.493960 1.390865 1.257090 1.118187 1.307951 1.141379 1.183282 1.094626 1.099648 1.071743 1.097040 1.144179 1.195285 1.245433 1.214573 1.315036 1.278789 1.548304 1.481671 1.722667 1.213823 2.204906 1.176807 1.495418 1.361176 1.288824 1.118040 1.201837 1.466532 1.142181 1.255756 1.096803 1.228468 1.138583 1.073126 1.304102 1.281198 1.092370 1.199005 1.137061 1.268243 1.198819 1.023379 1.126551 1.249722 1.297904 1.360955 1.355588 1.478885 1.185683 1.646692 1.443062 1.426857 1.322989 1.539938 1.649189 1.348657 1.907406 1.589823 1.914994 1.935772 1.747826 1.751060 1.706309 1.837302 1.800434 1.752389 2.261294 2.372835 2.034812 1.732569 2.345042 1.935967 2.071962 2.185445 2.772899 2.173438 2.043232 2.355533 2.128093 2.294126 2.004674 2.247699 2.083270 2.788763 2.915780 3.006277 3.046940 3.064280 2.988183 3.067369 3.080261 2.992405 2.726087 2.789132 2.777409 2.591158 2.660400 2.684839 2.651729 2.687866 2.702493 2.634941 2.815439 2.704131 2.795350 2.655691 2.644792 2.871522 2.925005 3.013529 4.963848 57.408959 57.404031 57.407353 57.409747 57.392663 57.388019 57.383248 57.403641 57.392516 57.391156 105.848669 4.627210481956D+02 PT1966.700S 2017-08-31T18:31:10.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O C C C C C C C C C C H H H H H H H H H H H H H H H H -0.433943 0.267360 -0.537700 -0.479127 -0.191325 -0.217408 -0.246145 -0.766894 0.515230 -0.846290 -0.744776 0.203849 0.214035 0.248682 0.212262 0.214343 0.222272 0.228681 0.236507 0.225450 0.205016 0.326780 0.228250 0.228094 0.229812 0.218616 0.238367 0.00000 -9.89262 -9.89143 -9.88858 -9.88840 -9.88678 -9.87599 -0.91396 -0.76047 -0.71823 -0.67264 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6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13242 0.85938 0.94866 0.93056 1.20132 1.17184 1.04485 0.41826 0.38539 0.36040 1.17452 0.81394 0.74736 0.49475 0.89091 0.88833 0.71490 0.01286 0.05189 -0.03081 1.17430 0.81416 0.72335 0.64091 0.87286 0.88493 0.90194 0.08103 0.19321 0.19935 1.17430 0.81417 0.72261 0.64783 0.85634 0.87143 0.92776 0.08958 0.15788 0.20282 1.17430 0.81403 0.72359 0.64368 0.87052 0.86472 0.90209 0.01572 0.00816 0.14556 1.17442 0.81406 0.75275 0.51698 0.92509 0.89677 0.77283 0.01571 0.07948 0.25333 1.17446 0.81403 0.75433 0.54038 0.92468 0.90822 0.74610 0.02730 0.12039 0.24292 1.17426 0.81428 0.72608 0.70406 0.87620 0.91835 0.91609 0.17041 0.21922 0.23667 1.17451 0.81403 0.76004 0.36848 0.86541 0.79778 0.87117 -0.17875 0.07923 -0.04096 1.17421 0.81428 0.72377 0.73962 0.89988 0.90912 0.91587 0.19658 0.21726 0.24710 1.17440 0.81419 0.74535 0.63535 0.92289 0.82291 0.87930 0.28420 0.27273 0.17136 0.51231 0.29182 0.51376 0.27662 0.50933 0.24688 0.51602 0.28079 0.51017 0.29559 0.51499 0.27015 0.51471 0.25813 0.50848 0.25710 0.50890 0.26421 0.51020 0.28466 0.49139 0.18407 0.50908 0.26505 0.50812 0.26831 0.51064 0.26085 0.51364 0.27333 0.51219 0.25239 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O C C C C C C C C C C H H H H H H H H H H H H H H H H -0.453080 0.241330 -0.486034 -0.464726 -0.162376 -0.201427 -0.252795 -0.755612 0.489045 -0.837716 -0.722707 0.195866 0.209618 0.243790 0.203187 0.194233 0.214866 0.227158 0.234412 0.226889 0.205141 0.324534 0.225871 0.223567 0.228516 0.213029 0.235422 0.00000 -2.54729792e-01 -4.86297838e-01 -8.08266815e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6475 -1.2360 -2.0544 2.4835 -61.3773 -65.5101 -71.5204 2.0423 0.8715 0.0378 4.7586 0.6258 -5.3844 2.0423 0.8715 0.0378 -14.1566 4.2285 -5.1487 -11.3628 -12.6685 2.6152 5.9305 0.6767 4.9212 6.2602 -2000.6461 -413.5352 -344.8998 18.9778 -38.7455 -6.5555 -35.4249 -28.0601 -38.1957 -410.3977 -406.8776 -129.2821 -24.6410 -24.4751 13.3328 0 -465.2118337 4.986E-9 2.355E-5 3.5379228,0.465265,-4.0031878,1.5184207,0.6479127,0.028087 C01 [X(C10H16O1)] -0.2547298 -0.4862978 -0.8082668 @ -0.000018367 -0.000009025 0.000085757 0.000017265 0.000029398 -0.000106284 -0.000040401 0.000015891 -0.000007136 0.000030945 0.000027974 0.000006348 0.000010206 -0.000041374 0.000048120 -0.000063875 -0.000031564 0.000016711 0.000042381 0.000000353 -0.000009940 0.000029112 -0.000008780 0.000021492 -0.000046128 0.000014697 -0.000022190 0.000010495 -0.000023704 -0.000002230 0.000008112 0.000011994 -0.000018813 0.000012971 -0.000013404 0.000006349 0.000011884 -0.000004076 0.000012611 -0.000004817 -0.000007061 -0.000002321 -0.000002529 0.000002768 -0.000006327 -0.000004517 -0.000004141 -0.000013546 0.000011240 0.000003779 -0.000008213 -0.000022184 0.000004667 -0.000004502 -0.000011211 -0.000013019 -0.000003922 -0.000006356 -0.000010139 -0.000001912 -0.000004255 -0.000006603 0.000006552 0.000016490 -0.000008516 -0.000005433 0.000013449 0.000021060 0.000004385 0.000002378 0.000014524 0.000000293 0.000003792 0.000013437 -0.000000925 -0.000002707 0.000015729 0.000000010 0.000006629 0.000005135 0.000005068 136.1064 AuxInfo=1/0/N:11,10,8,7,4,6,3,9,5,2,1/CRV:1.3,4.3,6.3,8.3/rA:27OCCCCC3C3CC3CC3HHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s2;s5s6;s2;s5;s9;s9;s3;s3;s4;s4;s5;s6;s7;s8;s8;s8;s1;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000155626 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H16O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1064 0 1 AuxInfo=1/0/N:11,10,8,7,4,6,3,9,5,2,1/CRV:1.3,4.3,6.3,8.3/rA:27OCCCCC3C3CC3CC3HHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s2;s5s6;s2;s5;s9;s9;s3;s3;s4;s4;s5;s6;s7;s8;s8;s8;s1;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3460.inp" -scrdir="/scratch/" chk=000155626-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 000155626 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 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000235 0.000067 0.044888 0.012060 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.820351e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 626.9222560923 142 328 142 42 42 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:11,10,8,7,4,6,3,9,5,2,1/CRV:1.3,4.3,6.3,8.3/rA:27OCCCCC3C3CC3CC3HHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s2;s5s6;s2;s5;s9;s9;s3;s3;s4;s4;s5;s6;s7;s8;s8;s8;s1;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.498721 0.000000 2.492890 1.550236 0.000000 3.097072 2.550629 1.541486 0.000000 3.853733 3.056801 2.546665 1.558909 0.000000 2.391041 1.519160 2.529861 2.858130 2.543950 0.000000 3.366398 2.538867 2.862275 2.521266 1.521170 1.356973 0.000000 2.477219 1.545159 2.557560 3.913278 4.356885 2.521622 3.700595 0.000000 4.896412 4.412447 3.908001 2.550189 1.535046 3.760779 2.560392 5.810559 0.000000 6.125428 5.551426 4.703566 3.312487 2.582453 5.080744 3.884819 6.875903 1.518938 0.000000 5.080145 4.904937 4.740902 3.432104 2.539124 4.063903 2.954931 6.358677 1.359639 2.518956 0.000000 3.438692 2.181905 1.109288 2.182260 2.762423 2.915928 3.119838 2.690290 4.216914 4.818441 5.230595 0.000000 2.656320 2.180021 1.108377 2.192628 3.515941 3.468054 3.922865 2.875336 4.733084 5.398699 5.537109 1.783172 0.000000 2.718942 2.744710 2.169673 1.106003 2.180128 3.051812 2.846033 4.234811 2.738179 3.677115 3.212191 3.089169 2.554214 0.000000 4.032791 3.513468 2.191131 1.106314 2.202287 3.928834 3.478574 4.736690 2.826438 3.057094 3.880528 2.563056 2.497346 1.788199 0.000000 4.620167 3.549472 2.830370 2.169580 1.115926 3.107997 2.141683 4.584042 2.144969 2.634365 3.349578 2.593417 3.800134 3.077981 2.463821 0.000000 2.819507 2.229540 3.520207 3.944741 3.537404 1.098282 2.133028 2.734046 4.619701 6.000411 4.712867 3.847385 4.371068 4.032558 5.023744 4.057144 0.000000 4.265693 3.528473 3.953780 3.513419 2.238087 2.125330 1.099189 4.545311 2.774756 4.085024 2.876887 4.117438 5.021251 3.768157 4.390290 2.689575 2.451448 0.000000 2.679599 2.187880 3.514875 4.726857 5.033824 2.779907 4.102310 1.104778 6.407195 7.604317 6.766835 3.743862 3.836811 4.886501 5.645462 5.362203 2.553465 4.785449 0.000000 3.447494 2.200454 2.859232 4.193365 4.390503 2.784773 3.756314 1.104816 5.905353 6.859390 6.588501 2.548369 3.340921 4.748488 4.933306 4.357096 2.990455 4.503509 1.791698 0.000000 2.788056 2.199297 2.780819 4.267418 5.017756 3.489276 4.601239 1.108277 6.461736 7.416653 7.076027 2.930735 2.659576 4.557650 4.927006 5.218198 3.790415 5.528603 1.794386 1.787632 0.000000 0.993739 2.034973 2.751814 3.586297 4.587908 3.251752 4.254166 2.561984 5.667517 6.784260 5.934261 3.664195 2.513934 3.238701 4.358869 5.267144 3.655140 5.202425 2.806596 3.615864 2.458122 0.000000 6.039310 5.497817 4.404536 3.033904 2.828628 5.332199 4.308279 6.794234 2.180002 1.107899 3.266219 4.524749 4.913269 3.449644 2.432833 2.827013 6.347552 4.746131 7.623240 6.816971 7.179350 6.560961 0.000000 6.683525 5.889963 5.036347 3.847889 2.888458 5.331679 4.087426 7.066865 2.176803 1.108336 3.237791 4.910763 5.812555 4.433397 3.598726 2.519342 6.208995 4.166248 7.818465 6.875375 7.652742 7.352030 1.777223 0.000000 6.895312 6.470096 5.687540 4.224243 3.535867 5.934129 4.711051 7.854131 2.183592 1.103319 2.652461 5.884565 6.336167 4.385567 3.953172 3.701843 6.795495 4.770547 8.531534 7.890795 8.403688 7.573317 1.788447 1.790650 0.000000 6.059741 5.976330 5.752618 4.361829 3.545184 5.149626 4.036152 7.445460 2.146064 2.759105 1.096465 6.242122 6.488212 4.075087 4.644460 4.249268 5.754069 3.847281 7.843126 7.682672 8.141471 6.889420 3.556746 3.510971 2.427707 0.000000 4.515027 4.498268 4.678159 3.595253 2.783030 3.535185 2.644902 5.918831 2.147869 3.526861 1.095868 5.272040 5.487999 3.215537 4.294153 3.734292 4.005641 2.498398 6.168154 6.243736 6.695634 5.432207 4.196916 4.178226 3.746906 1.868426 0.000000 C10H16O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:11,10,8,7,4,6,3,9,5,2,1/CRV:1.3,4.3,6.3,8.3/rA:27OCCCCC3C3CC3CC3HHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s2;s5s6;s2;s5;s9;s9;s3;s3;s4;s4;s5;s6;s7;s8;s8;s8;s1;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.3500734 0.6195806 0.5843390 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= 4851 NPrTT= 24150 LenC2= 4643 LenP2D= 16271. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.71D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 141 141 141 141 141 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -464.931286920233 -465.011350635125 -0.080063714893 -465.196978759305 -0.185628124179 -465.205886688805 -0.008907929501 -465.211070453597 -0.005183764791 -465.211634266757 -0.000563813161 -465.211662703026 -0.000028436269 -465.211665613078 -0.000002910052 -465.211865237149 -0.000199624071 -465.211865549633 -0.000000312484 -465.211865539668 0.000000009965 -465.211865566215 -0.000000026547 -465.211865568349 -0.000000002134 -465.211865568585 -0.000000000236 -465.211865568603 -0.000000000017 -465.211865568622 -0.000000000019 -465.211865569 16 4.627208905888e+02 -2.335917525707e+03 7.810625134574e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089853. IVT= 81040 IEndB= 81040 NGot= 939524096 MDV= 887896276 LenX= 887896276 LenY= 887875671 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= 10153 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53016697. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 5.00D-15 1.19D-09 XBig12= 1.51D+02 6.57D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.00D-15 1.19D-09 XBig12= 3.75D+01 2.09D+00. 81 vectors produced by pass 2 Test12= 5.00D-15 1.19D-09 XBig12= 8.97D-02 3.27D-02. 81 vectors produced by pass 3 Test12= 5.00D-15 1.19D-09 XBig12= 1.91D-05 4.28D-04. 36 vectors produced by pass 4 Test12= 5.00D-15 1.19D-09 XBig12= 1.12D-09 2.66D-06. 3 vectors produced by pass 5 Test12= 5.00D-15 1.19D-09 XBig12= 4.33D-14 1.79D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 363 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 135.182 3.050 102.954 -0.105 4.674 86.294 201.372 6.133 181.768 -7.182 20.652 151.495 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1028.400S 2017-08-31T18:35:53.000+02:00 -18.74821 -9.95619 -9.90650 -9.90554 -9.89667 -9.89262 -9.89144 -9.88858 -9.88841 -9.88679 -9.87600 -0.91396 -0.76048 -0.71824 -0.67264 -0.66880 -0.61518 -0.60789 -0.54571 -0.53978 -0.47559 -0.45738 -0.43543 -0.41507 -0.40053 -0.39595 -0.37564 -0.37535 -0.36045 -0.35698 -0.34557 -0.34056 -0.32673 -0.31831 -0.30456 -0.29329 -0.27579 -0.27351 -0.25846 -0.22148 -0.21093 -0.20441 -0.02236 -0.01138 0.05298 0.08909 0.10113 0.10719 0.11224 0.12115 0.12997 0.13609 0.14458 0.14705 0.15158 0.15964 0.16191 0.16581 0.17094 0.18289 0.19055 0.19504 0.20428 0.20994 0.21552 0.22766 0.23597 0.24273 0.25898 0.26868 0.27408 0.28117 0.29888 0.31850 0.32743 0.33270 0.34390 0.34924 0.35728 0.37608 0.38109 0.38787 0.40099 0.41582 0.43004 0.44001 0.45181 0.47484 0.48444 0.49488 0.50131 0.51618 0.52629 0.56966 0.57700 0.59512 0.63198 0.64740 0.66626 0.68994 0.71532 0.73905 0.80773 0.84189 0.85088 0.87160 0.90093 0.93526 0.94677 0.96055 0.96776 0.99245 1.00063 1.05597 1.06431 1.08520 1.09193 1.10732 1.11921 1.14023 1.16847 1.19707 1.20950 1.23405 1.23787 1.26849 1.28200 1.36888 1.39063 1.52004 1.71595 22.38594 22.48780 22.55575 22.61108 22.62887 22.64958 22.67721 22.68982 22.71777 22.74300 41.52867 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O C C C C C C C C C C H H H H H H H H H H H H H H H H -0.453111 0.241376 -0.485794 -0.464903 -0.162456 -0.201533 -0.252772 -0.755553 0.489063 -0.837745 -0.722681 0.195815 0.209568 0.243834 0.203217 0.194240 0.214883 0.227186 0.234399 0.226889 0.205124 0.324534 0.225879 0.223572 0.228513 0.213028 0.235429 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C C C C C C C -0.128578 0.241376 -0.080411 -0.017852 0.031784 0.013349 -0.025586 -0.089141 0.489063 -0.159781 -0.274223 0.00000 -2.77683421e-01 -8.18523639e-01 -4.55742719e-01 1.35182492e+02 3.05012340e+00 1.02953651e+02 -1.04589267e-01 4.67354265e+00 8.62935959e+01 -8.5085 0.0002 0.0003 0.0007 8.9177 18.7445 52.4095 56.4827 146.9428 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 52.1814 56.4221 146.9251 177.9303 187.8355 219.8773 243.8643 270.8258 274.9966 302.2282 334.8024 370.9229 421.3120 435.9790 469.4720 502.3198 547.6800 579.5942 664.7115 709.8448 716.7461 740.9017 821.6509 869.9868 895.8354 913.0872 936.1785 946.0788 970.1757 986.1483 998.4399 1007.3602 1029.2955 1048.0441 1062.8653 1084.7169 1102.5788 1158.5328 1196.1896 1203.2000 1219.8344 1244.8454 1284.1460 1311.5116 1328.8587 1335.3732 1344.5809 1376.2121 1391.2597 1395.3133 1421.1803 1454.5880 1462.5266 1465.1105 1466.3617 1469.9916 1474.6268 1662.8960 1672.0401 2904.9545 2961.5269 2966.0042 2970.1313 2996.0531 3024.7432 3033.2272 3060.6018 3061.7657 3084.2676 3085.5599 3090.9641 3093.7680 3125.7033 3194.1086 3519.0814 3.5887 3.0149 3.0739 1.1901 2.3947 2.0089 1.1927 1.7201 1.6053 2.4671 2.4401 2.7608 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