Gaussian 09 GINC-KIMIK2069 CBGUSER 000230421 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 184.10459999999995 0 1 AuxInfo=1/0/N:5,6,7,8,9,12,10,11,14,13,3,4,1,2/E:(2,3)(4,5)/CRV:7.3,8.3,9.3,10.3,12.1,14.1/rA:28OO1OO1CCCCCC3C3CC3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s10;s11;s1s2s11;s3s4s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16690.inp" -scrdir="/scratch/" chk=000230421.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000230421 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 16 16 16 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 15.9949146 15.9949146 15.9949146 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 0 0 0 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 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 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 R28 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 12 12 12 13 27 13 14 28 14 6 7 15 16 8 17 18 9 19 20 10 21 22 10 23 24 11 12 13 14 25 26 1.3835 0.9953 1.2141 1.3732 0.9953 1.2094 1.5323 1.5329 1.1067 1.1066 1.5378 1.1063 1.1098 1.5371 1.1087 1.1065 1.5054 1.1106 1.1109 1.5031 1.1153 1.1106 1.3587 1.5036 1.4733 1.5061 1.1127 1.1213 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A50 13 14 6 6 6 7 7 15 5 5 5 8 8 17 5 5 5 9 9 19 6 6 6 10 10 21 7 7 7 10 10 23 8 8 9 10 10 12 11 11 11 14 14 25 1 1 2 3 3 4 1 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 27 28 7 15 16 15 16 16 8 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 10 23 24 23 24 24 9 11 11 12 13 13 14 25 26 25 26 26 2 11 11 4 12 12 111.796 112.9028 110.7001 110.0859 109.9596 110.0584 109.9727 105.9581 111.5965 110.3896 110.312 109.4953 109.095 105.7782 111.6656 109.9834 110.3059 109.3297 109.429 105.9617 110.9847 110.0156 108.241 108.8322 112.765 105.8681 111.0648 108.6252 110.0264 112.6631 108.9821 105.3159 113.7033 122.5092 123.7681 123.1083 121.9649 114.9268 110.468 111.0798 110.891 109.3298 109.7894 105.1465 117.4826 111.8066 130.7045 119.8346 110.3819 129.7686 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 27 27 28 28 7 7 7 15 15 15 16 16 16 6 6 6 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 6 6 21 21 22 22 7 7 23 23 24 24 8 8 9 9 10 10 10 13 13 13 10 10 12 12 11 11 25 25 26 26 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 2 11 4 12 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 10 23 24 10 23 24 10 23 24 9 11 9 11 9 11 8 11 8 11 8 11 12 13 12 13 14 25 26 14 25 26 1 2 1 2 3 4 3 4 3 4 2.3061 -178.5059 -2.0377 179.231 -54.917 -176.926 66.5286 66.9917 -55.0173 -171.5627 -176.6331 61.3578 -55.1875 54.8307 -66.7326 176.7442 -67.094 171.3426 54.8194 176.5392 54.9759 -61.5474 54.0687 -66.4402 178.317 176.5918 56.0828 -59.1599 -68.0799 171.4111 56.1684 -53.9128 -178.3522 66.8434 68.0278 -56.4115 -171.2159 -176.3301 59.2305 -55.5739 -54.1065 127.4416 67.1009 -111.351 -175.7431 5.805 54.0256 -127.5449 176.1466 -5.4239 -67.3448 111.0848 -1.2574 178.7154 -179.5522 0.4206 -74.7623 46.7394 163.2815 105.2632 -133.2352 -16.693 -158.4565 20.5933 21.5183 -159.4319 -101.6235 79.8084 135.8447 -42.7234 20.9791 -157.589 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 168 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 5933 LenP2D= 20352. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.07D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00351 0.00450 0.00532 0.00560 0.00759 0.01355 0.01648 0.01912 0.02100 0.02229 0.02554 0.03032 0.03968 0.04227 0.04298 0.04486 0.04859 0.04960 0.05568 0.05790 0.05913 0.06059 0.06399 0.06609 0.06875 0.08092 0.08101 0.08125 0.08151 0.08869 0.08925 0.09236 0.09979 0.12049 0.12229 0.13438 0.15382 0.15781 0.16308 0.16587 0.21331 0.22614 0.23712 0.24776 0.25096 0.25958 0.27285 0.27658 0.28166 0.28308 0.29055 0.30882 0.31338 0.31576 0.31940 0.32053 0.32289 0.32459 0.32516 0.32579 0.32607 0.32743 0.32896 0.32960 0.32970 0.32990 0.33225 0.34149 0.40793 0.48078 0.48687 0.48760 0.49751 0.59115 0.63401 0.89409 0.99629 RFO step: Lambda=-1.63089288D-08. 1 2 0.00105765 0.00000073 0.00000053 0.00000003 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 R28 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 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.67059 1.87930 2.37966 2.64852 1.88192 2.36575 2.91987 2.91989 2.09735 2.09220 2.95136 2.09074 2.09354 2.94821 2.09323 2.09077 2.87479 2.09781 2.08080 2.87238 2.07536 2.09917 2.61173 2.90249 2.81187 2.87488 2.07962 2.08047 1.88224 1.90541 1.94221 1.90614 1.92040 1.90514 1.92407 1.86409 1.94587 1.93254 1.91806 1.90029 1.90003 1.86496 1.94487 1.91938 1.93016 1.89912 1.90064 1.86776 1.91901 1.88307 1.90288 1.89575 1.97880 1.88168 1.91917 1.92037 1.88227 1.95832 1.88462 1.89707 1.95323 2.13622 2.19301 2.12256 2.12983 2.03080 1.95422 1.94909 1.89893 1.87456 1.88942 1.89593 2.08210 1.95327 2.24782 2.12602 1.94577 2.21135 0.03114 -3.11208 -0.00989 3.12209 -0.93364 -3.05219 1.17471 1.17080 -0.94776 -3.00404 -3.07154 1.09309 -0.96319 0.93604 -1.17138 3.05272 -1.16899 3.00678 0.94769 3.07182 0.96440 -1.09469 0.96781 -1.09693 -3.13602 3.10501 1.04027 -0.99881 -1.15105 3.06740 1.02831 -0.97323 -3.13881 1.07776 1.14602 -1.01956 -3.08618 -3.10702 1.01059 -1.05603 -1.02412 2.07870 1.03279 -2.14759 3.12406 -0.05631 1.02722 -2.07408 -3.11258 0.06931 -1.02231 2.15958 0.05712 -3.08385 -3.12875 0.01346 -1.36706 0.73590 2.82846 1.77395 -2.40628 -0.31371 -2.85266 0.28712 0.28952 -2.85389 -1.14207 1.98933 2.99535 -0.15644 0.95117 -2.20062 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 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0.00001 -0.00010 -0.00010 -0.00024 -0.00024 -0.00038 -0.00028 -0.00042 0.00005 0.00021 0.00000 0.00016 0.00013 0.00028 -0.00019 -0.00018 -0.00035 -0.00034 0.00098 0.00103 0.00109 0.00097 0.00102 0.00108 -0.00036 -0.00044 -0.00035 -0.00043 0.00163 0.00173 0.00149 0.00160 0.00158 0.00168 0.00002 0.00001 0.00001 0.00004 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00005 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00003 0.00001 -0.00001 -0.00002 -0.00005 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00004 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00003 0.00000 0.00000 -0.00009 0.00005 0.00004 -0.00003 0.00000 0.00003 0.00001 -0.00003 -0.00003 -0.00007 0.00002 0.00003 0.00003 0.00003 0.00004 0.00004 0.00004 0.00004 0.00004 0.00000 -0.00001 0.00001 -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00002 -0.00002 0.00003 0.00000 0.00004 -0.00002 0.00002 -0.00002 -0.00007 -0.00002 -0.00006 -0.00001 -0.00006 -0.00008 -0.00013 -0.00003 -0.00008 0.00009 0.00011 0.00011 0.00014 0.00016 0.00015 -0.00037 -0.00042 -0.00042 -0.00046 -0.00004 -0.00010 -0.00004 -0.00009 -0.00007 -0.00012 0.00004 0.00003 0.00002 0.00006 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00006 0.00000 -0.00001 0.00005 0.00002 -0.00002 -0.00003 -0.00001 -0.00002 -0.00001 -0.00005 -0.00005 -0.00004 0.00000 0.00003 -0.00004 -0.00008 0.00000 -0.00003 0.00005 -0.00002 -0.00003 0.00004 -0.00011 0.00004 -0.00002 0.00000 0.00007 0.00003 0.00003 -0.00003 0.00000 0.00000 -0.00003 0.00003 0.00005 -0.00008 0.00011 -0.00010 0.00001 0.00001 -0.00010 0.00003 -0.00004 -0.00002 0.00003 0.00010 -0.00003 -0.00009 0.00011 -0.00003 -0.00001 0.00004 0.00005 0.00010 -0.00002 -0.00002 -0.00012 0.00001 -0.00018 0.00010 0.00008 -0.00005 -0.00002 0.00008 -0.00012 -0.00022 0.00007 0.00012 -0.00004 0.00001 -0.00004 -0.00008 -0.00003 -0.00008 -0.00003 0.00002 -0.00003 0.00011 0.00011 0.00009 0.00017 0.00017 0.00015 0.00015 0.00015 0.00013 0.00005 0.00019 0.00017 0.00003 0.00016 0.00015 0.00011 0.00024 0.00022 -0.00008 0.00000 -0.00012 -0.00009 -0.00002 -0.00014 -0.00007 0.00000 -0.00012 -0.00012 -0.00021 -0.00024 -0.00034 -0.00030 -0.00039 0.00003 0.00014 -0.00001 0.00009 0.00012 0.00022 -0.00027 -0.00031 -0.00038 -0.00042 0.00107 0.00114 0.00120 0.00111 0.00118 0.00124 -0.00073 -0.00085 -0.00077 -0.00089 0.00158 0.00164 0.00145 0.00150 0.00151 0.00157 2.67063 1.87933 2.37968 2.64858 1.88192 2.36576 2.91989 2.91989 2.09734 2.09219 2.95134 2.09072 2.09354 2.94827 2.09323 2.09076 2.87484 2.09783 2.08079 2.87235 2.07535 2.09916 2.61173 2.90244 2.81182 2.87484 2.07962 2.08049 1.88220 1.90533 1.94221 1.90610 1.92044 1.90512 1.92404 1.86413 1.94576 1.93258 1.91803 1.90029 1.90010 1.86500 1.94490 1.91935 1.93016 1.89912 1.90061 1.86779 1.91906 1.88299 1.90298 1.89566 1.97881 1.88169 1.91907 1.92040 1.88223 1.95830 1.88465 1.89717 1.95320 2.13613 2.19312 2.12253 2.12982 2.03084 1.95426 1.94919 1.89891 1.87454 1.88931 1.89593 2.08191 1.95337 2.24790 2.12597 1.94575 2.21143 0.03102 -3.11230 -0.00982 3.12221 -0.93367 -3.05218 1.17467 1.17072 -0.94779 -3.00412 -3.07157 1.09311 -0.96322 0.93615 -1.17127 3.05281 -1.16882 3.00694 0.94784 3.07197 0.96455 -1.09456 0.96786 -1.09674 -3.13585 3.10504 1.04043 -0.99867 -1.15094 3.06764 1.02854 -0.97331 -3.13881 1.07764 1.14592 -1.01958 -3.08631 -3.10709 1.01059 -1.05615 -1.02423 2.07848 1.03254 -2.14793 3.12376 -0.05671 1.02725 -2.07394 -3.11259 0.06940 -1.02219 2.15980 0.05686 -3.08416 -3.12913 0.01304 -1.36599 0.73704 2.82966 1.77506 -2.40510 -0.31248 -2.85339 0.28627 0.28875 -2.85478 -1.14048 1.99097 2.99680 -0.15494 0.95268 -2.19905 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000007 0.006990 0.001058 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.220180e-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 R28 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 12 12 12 13 27 13 14 28 14 6 7 15 16 8 17 18 9 19 20 10 21 22 10 23 24 11 12 13 14 25 26 1.4132 0.9945 1.2593 1.4015 0.9959 1.2519 1.5451 1.5451 1.1099 1.1071 1.5618 1.1064 1.1079 1.5601 1.1077 1.1064 1.5213 1.1101 1.1011 1.52 1.0982 1.1108 1.3821 1.5359 1.488 1.5213 1.1005 1.1009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A50 13 14 6 6 6 7 7 15 5 5 5 8 8 17 5 5 5 9 9 19 6 6 6 10 10 21 7 7 7 10 10 23 8 8 9 10 10 12 11 11 11 14 14 25 1 1 2 3 3 4 1 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 27 28 7 15 16 15 16 16 8 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 10 23 24 23 24 24 9 11 11 12 13 13 14 25 26 25 26 26 2 11 11 4 12 12 107.8444 109.172 111.2805 109.2136 110.0307 109.1563 110.2411 106.8047 111.4904 110.7265 109.8966 108.8783 108.8638 106.8545 111.4327 109.9722 110.5899 108.8114 108.8986 107.0148 109.9509 107.8922 109.0267 108.6186 113.377 107.8126 109.9601 110.0292 107.846 112.2035 107.9806 108.6939 111.9119 122.3965 125.6501 121.6136 122.0301 116.3563 111.9684 111.6747 108.8009 107.4045 108.2561 108.6285 119.2953 111.9142 128.7904 121.8121 111.4842 126.7011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 27 27 28 28 7 7 7 15 15 15 16 16 16 6 6 6 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 6 6 21 21 22 22 7 7 23 23 24 24 8 8 9 9 10 10 10 13 13 13 10 10 12 12 11 11 25 25 26 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 13 13 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 2 11 4 12 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 10 23 24 10 23 24 10 23 24 9 11 9 11 9 11 8 11 8 11 8 11 12 13 12 13 14 25 26 14 25 26 1 2 1 2 3 4 3 4 3 1.7841 -178.3088 -0.5664 178.8824 -53.4934 -174.8779 67.3058 67.0819 -54.3026 -172.1189 -175.9861 62.6294 -55.1869 53.631 -67.1154 174.9078 -66.978 172.2756 54.2987 176.0023 55.2559 -62.721 55.4513 -62.8497 -179.6807 177.9042 59.6032 -57.2278 -65.9501 175.7488 58.9179 -55.7621 -179.8405 61.751 65.662 -58.4164 -176.8249 -178.0192 57.9024 -60.5061 -58.6776 119.1005 59.1743 -123.0476 178.9954 -3.2265 58.8553 -118.8359 -178.3378 3.971 -58.574 123.7348 3.273 -176.6918 -179.264 0.7712 -78.3267 42.1638 162.0589 101.64 -137.8696 -17.9745 -163.4454 16.4506 16.5881 -163.5159 -65.4356 113.9802 171.621 -8.9632 54.498 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.10459999999995 AuxInfo=1/0/N:5,6,7,8,9,12,10,11,14,13,3,4,1,2/E:(2,3)(4,5)/CRV:7.3,8.3,9.3,10.3,12.1,14.1/rA:28OO1OO1CCCCCC3C3CC3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s10;s11;s1s2s11;s3s4s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.222275 0.000000 3.678126 4.611621 0.000000 4.826860 5.235676 2.236216 0.000000 6.439932 5.211949 6.325026 4.840283 0.000000 5.976919 5.246669 5.256149 3.494501 1.532253 0.000000 5.532873 3.952510 5.998349 5.030499 1.532875 2.521499 0.000000 4.848969 4.513552 4.632429 3.141357 2.539167 1.537845 2.951948 0.000000 4.289349 2.910650 5.457425 4.789104 2.540074 2.952329 1.537063 2.518882 0.000000 3.613631 3.015942 4.225181 3.459342 2.937622 2.507846 2.506528 1.505388 1.503104 0.000000 2.366244 2.444918 3.266922 3.202526 4.228880 3.624704 3.634267 2.512112 2.525003 1.358686 0.000000 2.668264 3.668643 2.365317 2.462021 5.172626 4.172176 4.886031 2.989163 3.922718 2.517632 1.503566 0.000000 1.383531 1.214092 3.723958 4.358212 5.150147 4.850295 4.163621 3.877556 2.974131 2.477101 1.473285 2.509681 0.000000 3.702490 4.417668 1.373179 1.209395 5.233762 4.052689 5.108101 3.336106 4.557904 3.182505 2.472445 1.506149 3.434738 0.000000 6.911350 5.731124 7.119511 5.588697 1.106675 2.176519 2.176715 2.846976 2.848716 3.373291 4.730336 5.683232 5.658581 5.946399 0.000000 7.343615 6.006239 6.921580 5.367090 1.106610 2.174856 2.175571 3.496661 3.497190 3.938500 5.161592 6.051073 6.032745 5.903271 1.767121 0.000000 6.892326 6.314272 5.897354 3.883930 2.180142 1.106344 3.485774 2.173608 3.955004 3.460280 4.528691 4.847545 5.843346 4.640116 2.489884 2.528310 0.000000 5.899540 5.194438 4.637862 2.897343 2.181785 1.109842 2.828246 2.171037 3.386321 2.815774 3.651186 4.064548 4.805410 3.579831 3.095586 2.489447 1.767341 0.000000 5.425214 3.790110 5.517005 4.726322 2.177265 2.824761 1.108689 3.386649 2.172532 2.817522 3.665861 4.841260 4.068863 4.809339 3.091617 2.483232 3.836691 2.680419 0.000000 6.222938 4.406576 7.010662 6.131473 2.179757 3.485062 1.106522 3.952993 2.172201 3.457984 4.541770 5.883062 4.848870 6.176837 2.487593 2.529149 4.332323 3.841407 1.768701 0.000000 5.346683 5.055516 5.563060 4.101219 2.844332 2.183466 3.390774 1.110587 2.822220 2.139847 3.166068 3.647696 4.442901 4.248602 2.705107 3.853812 2.488636 3.091318 4.088423 4.212014 0.000000 4.872131 4.988903 4.061046 2.388021 3.485440 2.160699 3.956064 1.110915 3.493502 2.189651 2.670485 2.534907 4.142049 2.692010 3.841985 4.315858 2.481291 2.457112 4.210148 5.002060 1.772630 0.000000 3.855975 2.073553 5.559804 5.323792 3.493392 3.962346 2.168255 3.497317 1.115258 2.189739 2.691833 4.193746 2.538018 4.894009 3.849423 4.324057 5.009332 4.215998 2.469155 2.488180 3.846959 4.358658 0.000000 4.810809 3.593330 6.307843 5.541686 2.848843 3.396114 2.182913 2.825982 1.110579 2.139783 3.177113 4.489985 3.627567 5.319723 2.711141 3.857592 4.220690 4.092583 3.091800 2.483918 2.676647 3.848089 1.769607 0.000000 3.454142 4.492702 3.199053 2.746803 5.264270 4.153073 5.231355 2.803720 4.238788 2.784692 2.168478 1.112707 3.337282 2.148503 5.604092 6.191849 4.629176 4.255954 5.377001 6.229840 3.201617 2.152091 4.701971 4.581247 0.000000 2.114594 3.756093 2.413011 3.295978 6.208228 5.278554 5.772647 4.063218 4.685693 3.416960 2.172685 1.121344 2.563891 2.160905 6.700797 7.098640 5.967379 5.144786 5.686053 6.707755 4.627376 3.620616 4.745173 5.214599 1.774137 0.000000 0.995255 2.318752 4.362275 5.707099 7.127301 6.797278 6.073571 5.736320 4.856970 4.410751 3.247140 3.647124 1.981726 4.575546 7.603929 7.998519 7.757704 6.693948 5.913978 6.646922 6.220925 5.829847 4.224264 5.365637 4.445767 3.029459 0.000000 4.608033 5.351825 0.995281 2.366140 6.650289 5.548199 6.412362 5.164204 6.080239 4.898077 4.093710 3.262516 4.573902 1.984933 7.521725 7.111157 6.113675 4.775971 5.817319 7.427016 6.156799 4.560395 6.216790 6.989193 4.012430 3.398502 5.229050 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AuxInfo=1/0/N:5,6,7,8,9,12,10,11,14,13,3,4,1,2/E:(2,3)(4,5)/CRV:7.3,8.3,9.3,10.3,12.1,14.1/rA:28OO1OO1CCCCCC3C3CC3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s10;s11;s1s2s11;s3s4s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.307481 0.000000 3.486695 4.256732 0.000000 4.918527 5.649121 2.319779 0.000000 6.464037 5.158817 5.732216 5.283809 0.000000 5.968184 5.206868 4.748857 3.872722 1.545129 0.000000 5.541074 3.874197 5.400278 5.565865 1.545141 2.551049 0.000000 4.936103 4.540297 4.371155 3.501928 2.568017 1.561791 2.977809 0.000000 4.420980 2.946632 5.066839 5.298442 2.565768 2.977113 1.560125 2.520020 0.000000 3.686548 3.031443 3.904126 3.893254 2.964156 2.524849 2.522578 1.521275 1.519997 0.000000 2.404348 2.479420 2.998874 3.505342 4.229721 3.604653 3.628891 2.545062 2.582494 1.382071 0.000000 2.725775 3.768602 2.416719 2.481559 5.158477 4.120884 4.892131 3.003255 3.988886 2.548465 1.535934 0.000000 1.413215 1.259259 3.406511 4.647341 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6.670747 2.194071 3.513023 1.106386 3.970914 2.185458 3.473712 4.550002 5.903250 4.847069 6.220363 2.487433 2.556424 4.359391 3.875163 1.779971 0.000000 5.554202 5.102816 5.415731 4.437488 2.809330 2.176434 3.336399 1.110115 2.746429 2.150578 3.263728 3.764225 4.554269 4.370377 2.651452 3.828347 2.490805 3.088087 4.042236 4.139087 0.000000 4.945380 5.037087 3.992928 2.675836 3.511122 2.184702 3.991106 1.101113 3.498298 2.203637 2.703864 2.544392 4.189502 2.781877 3.840742 4.348834 2.488456 2.499894 4.257310 5.026031 1.786801 0.000000 3.990282 2.145563 5.214895 5.868015 3.515075 3.988285 2.194029 3.486896 1.098232 2.185900 2.743592 4.272906 2.635562 5.051858 3.842487 4.358513 5.022854 4.258119 2.508125 2.505554 3.750935 4.360720 0.000000 5.106976 3.773175 5.982289 5.938711 2.797162 3.320775 2.174892 2.731519 1.110835 2.141679 3.288780 4.577377 3.840778 5.411271 2.636227 3.819575 4.121611 4.031689 3.086876 2.495304 2.487633 3.747074 1.795017 0.000000 3.574006 4.583916 3.331795 2.604041 5.247686 4.091275 5.224764 2.787914 4.268931 2.785470 2.195160 1.100487 3.409033 2.127685 5.627343 6.144991 4.564435 4.123357 5.312883 6.236423 3.326693 2.097522 4.726531 4.622068 0.000000 2.154183 3.844824 2.621512 3.189333 6.167935 5.202825 5.743987 4.056399 4.726441 3.412438 2.158953 1.100935 2.594164 2.139119 6.712256 7.013725 5.891966 4.982571 5.576960 6.697635 4.737784 3.609531 4.798874 5.314481 1.788059 0.000000 0.994482 2.339258 4.151989 5.812631 7.090624 6.741836 6.013622 5.786672 4.934567 4.439148 3.253022 3.707726 1.961505 4.566175 7.663501 7.887488 7.719073 6.512544 5.698174 6.613187 6.384978 5.880460 4.308531 5.634080 4.567726 3.103070 0.000000 4.451737 5.081788 0.995868 2.391703 6.031177 5.007989 5.837900 4.891798 5.732150 4.617270 3.882280 3.282699 4.334339 1.967943 6.975931 6.369504 5.602471 4.112639 5.146653 6.839803 5.974199 4.469720 5.944691 6.669099 4.075989 3.545997 5.057555 0.000000 0.8108304 0.5816589 0.3938850 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= 166 166 166 166 166 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 5940 LenP2D= 20341. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.17D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 165 165 165 165 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -689.127219997758 -689.078806562860 0.048413434899 -689.367211628185 -0.288405065325 -689.331373379390 0.035838248795 -689.473290584335 -0.141917204945 -689.502634316948 -0.029343732612 -689.502974987734 -0.000340670786 -689.503166773761 -0.000191786027 -689.503173914610 -0.000007140849 -689.503175663178 -0.000001748568 -689.503126856388 0.000048806790 -689.503127148499 -0.000000292111 -689.503127068118 0.000000080382 -689.503127187076 -0.000000118958 -689.503127193769 -0.000000006693 -689.503127194139 -0.000000000370 -689.503127194214 -0.000000000075 -689.503127194240 -0.000000000026 -689.503127194 18 6.869530213480e+02 -3.491306216088e+03 1.175873893425e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 402653184 MDV= 301777585 LenX= 301777585 LenY= 301748920 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.82126577e-02 1.44941025e-01 -2.75902575e-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 28 8 8 8 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 -0.028464429 -0.002121193 -0.015657258 0.039778823 -0.038138065 0.046328982 -0.024986230 -0.016314497 0.012384565 0.038657298 0.057552203 0.004898121 0.005426029 0.004198869 0.005288423 0.002521812 0.009619447 0.002518402 0.007574590 -0.000523407 0.005942191 -0.009439093 0.009287705 -0.011106715 0.001953453 -0.021708145 0.004594548 0.009119927 -0.000219363 -0.002428643 -0.007857518 -0.007326161 0.002343600 -0.016530495 0.000048520 -0.025657818 -0.022519966 0.020943091 -0.026088962 -0.028630452 -0.034952037 -0.009331553 -0.000088121 -0.001391174 -0.002344181 0.000224356 0.000648902 0.000752828 -0.000053480 0.000178798 -0.001112958 0.000436485 -0.001814815 -0.000983325 -0.000925434 0.000854616 -0.000946304 0.000168008 -0.000832601 -0.000431743 0.003898703 -0.001348560 0.001523198 0.004290877 -0.004434887 0.002534971 0.000525918 0.009554776 -0.004517194 0.002304148 0.004468072 -0.001110577 0.001058069 0.001710938 0.006269944 0.012096097 0.007910886 0.006839370 0.005312843 0.002646363 0.001320062 0.004147782 0.001501719 -0.001821972 0.057552203 0.014904798 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -689.517329045948 -689.517373514106 -0.000044468158 -689.517373428501 0.000000085606 -689.517373762381 -0.000000333881 -689.517373880473 -0.000000118092 -689.517373907188 -0.000000026715 -689.517373907270 -0.000000000082 -689.517373907352 -0.000000000082 -689.517373907359 -0.000000000007 -689.517373907 9 6.862493593544e+02 -3.472484849183e+03 1.166812666150e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 402653184 MDV= 301777585 LenX= 301777585 LenY= 301748920 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= 14196 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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 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 V V V V V V V V V V V V V V V -18.814052 -18.804609 -18.771996 -18.759316 -10.043304 -10.034675 -9.937097 -9.933441 -9.920939 -9.904562 -9.900491 -9.897027 -9.895370 -9.894935 -1.020804 -1.009600 -0.940131 -0.926592 -0.779050 -0.736707 -0.681561 -0.675440 -0.638811 -0.575532 -0.563428 -0.550833 -0.518529 -0.478396 -0.449004 -0.448441 -0.430563 -0.416645 -0.412104 -0.400922 -0.390044 -0.387397 -0.379156 -0.371010 -0.361222 -0.347269 -0.341581 -0.337776 -0.337049 -0.319630 -0.302897 -0.293038 -0.281861 -0.280299 -0.272551 -0.268445 -0.246311 -0.223120 -0.220957 -0.085111 -0.057265 0.019149 0.034169 0.045679 0.088743 0.096093 0.099250 0.107208 0.111751 0.125489 0.128451 0.136213 0.141639 0.149354 0.158891 0.171448 0.175553 0.182808 0.185879 0.190028 0.197700 0.203526 0.210138 0.216162 0.217974 0.226991 0.255141 0.260863 0.273987 0.282017 0.288661 0.295538 0.300407 0.316459 0.322994 0.324841 0.339379 0.348423 0.367255 0.374964 0.377257 0.396797 0.412774 0.415105 0.422454 0.435214 0.455595 0.467943 0.469678 0.486162 0.494888 0.505129 0.516575 0.521442 0.544684 0.559002 0.583619 0.604574 0.616344 0.655251 0.659625 0.684499 0.692635 0.733251 0.744603 0.756584 0.773273 0.788189 0.811809 0.838568 0.841845 0.848323 0.874008 0.892987 0.936139 0.940256 0.963374 0.987634 0.999319 1.009032 1.028000 1.037947 1.075912 1.110117 1.128728 1.152023 1.153334 1.168384 1.187181 1.207594 1.234928 1.260198 1.310197 1.354198 1.395296 1.470630 1.582962 1.616963 1.717304 1.727607 22.324864 22.434295 22.518256 22.554444 22.614975 22.627053 22.640532 22.662606 22.694513 22.765906 41.445241 41.468457 41.534609 41.550517 29.116094 29.116187 29.117048 29.117051 15.957828 15.957054 15.955931 15.955241 15.954520 15.956220 15.958316 15.958533 15.958298 15.955956 2.508979 2.497972 2.858449 2.850964 1.423478 1.436501 1.512532 1.433390 1.679116 1.697929 1.673454 1.555163 1.367793 1.477507 1.199208 1.766862 1.220107 2.096224 2.126630 1.288894 1.254650 1.504442 1.128879 1.578114 1.450025 1.693851 1.633318 1.645560 1.770563 1.616324 1.214270 1.265115 1.431702 2.140122 1.577996 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57.385270 57.400035 57.365357 57.394265 57.403912 105.853975 105.853944 105.841930 105.841511 6.862493593544D+02 PT3251.800S Thu Jan 4 11:34:21 2018 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 28 O O O 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 -0.448599 -0.234960 -0.403974 -0.212820 -0.395351 -0.409322 -0.406203 -0.580632 -0.595715 0.458106 0.055679 -0.668184 0.095775 0.202838 0.192353 0.211431 0.208142 0.227638 0.215839 0.210087 0.216482 0.255531 0.288017 0.209707 0.242410 0.308859 0.383751 0.373116 0.00000 -10.03467 -9.93710 -9.93344 -9.92094 -9.90456 -9.90049 -9.89703 -9.89537 -9.89494 -1.02080 -1.00960 -0.94013 -0.92659 -0.77905 -0.73671 -0.68156 -0.67544 -0.63881 -0.57553 -0.56343 -0.55083 -0.51853 -0.47840 -0.44900 -0.44844 -0.43056 -0.41665 -0.41210 -0.40092 -0.39004 -0.38740 -0.37916 -0.37101 -0.36122 -0.34727 -0.34158 -0.33778 -0.33705 -0.31963 -0.30290 -0.29304 -0.28186 -0.28030 -0.27255 -0.26845 -0.24631 -0.22312 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159 160 161 162 163 164 165 166 167 168 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|28 H 1S|2S 1.13236 0.85938 0.95213 0.89461 1.09286 1.11787 1.23328 0.33213 0.35456 0.47826 1.13253 0.85917 0.97404 0.86043 1.19850 1.14663 1.03253 0.39586 0.33988 0.32368 1.13238 0.85935 0.95664 0.88453 1.22179 1.18038 1.03908 0.46767 0.39916 0.25969 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0.51561 0.23252 0.50850 0.20787 0.50975 0.29137 0.50936 0.24338 0.50134 0.19720 0.47279 0.14439 0.47379 0.14948 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 28 O O O 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 -0.447442 -0.263239 -0.400679 -0.240047 -0.396017 -0.394871 -0.402277 -0.577026 -0.568605 0.412637 0.098606 -0.638597 0.097814 0.202866 0.189561 0.213979 0.213188 0.214874 0.219991 0.211108 0.211523 0.251867 0.283635 0.198877 0.247264 0.301460 0.382824 0.376725 0.00000 2.73437895e-01 1.03469963e-01 -5.67066504e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6950 0.2630 -0.1441 0.7570 -74.9079 -89.9413 -80.2056 5.7080 -4.1300 5.7512 6.7770 -8.2563 1.4793 5.7080 -4.1300 5.7512 -31.1701 -43.2481 33.3583 -19.5751 -12.5485 20.2255 -14.7346 9.7216 15.3773 -8.1986 -1946.6559 -1378.6163 -376.5433 -79.8184 -110.9721 56.5552 83.2521 -93.5911 46.1061 -489.9361 -368.6074 -290.6315 29.5439 -63.9702 -47.8957 0 -689.5173739 7.319E-9 1.248E-5 5.0385458,-6.1383816,1.0998358,4.24375,-3.0705752,4.2758505 C01 [X(C10H14O4)] 0.2734379 0.10347 -0.0567067 @ 0.000010320 -0.000017834 0.000008596 -0.000011547 -0.000012133 0.000008855 -0.000011823 -0.000015878 0.000006359 -0.000005176 -0.000007161 -0.000007868 0.000000772 0.000006040 0.000008766 -0.000008794 0.000014210 -0.000011906 0.000000135 0.000017386 0.000016365 -0.000001415 0.000013585 0.000004116 0.000002325 -0.000010946 -0.000003723 0.000000659 -0.000026784 0.000012676 0.000005636 0.000006629 0.000005547 -0.000004828 -0.000005107 -0.000018961 0.000009984 0.000041835 -0.000010715 0.000020510 -0.000000374 -0.000056362 -0.000003970 0.000004055 0.000006440 -0.000009084 0.000006626 0.000003163 -0.000004934 -0.000002355 -0.000006723 -0.000003838 0.000004048 -0.000003811 -0.000006648 0.000014380 0.000005380 -0.000003881 0.000011440 0.000013533 0.000011678 -0.000010971 0.000002971 0.000002325 -0.000011355 -0.000005669 -0.000001148 0.000006264 0.000017246 0.000005058 0.000007181 0.000016799 0.000007891 -0.000010964 -0.000003209 0.000002313 -0.000013752 0.000001294 0.000000386 -0.000016662 0.000009545 -0.000002907 0.000008594 -0.000018701 184.10459999999995 AuxInfo=1/0/N:5,6,7,8,9,12,10,11,14,13,3,4,1,2/E:(2,3)(4,5)/CRV:7.3,8.3,9.3,10.3,12.1,14.1/rA:28OO1OO1CCCCCC3C3CC3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s10;s11;s1s2s11;s3s4s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000230421 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H14O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.10459999999995 0 1 AuxInfo=1/0/N:5,6,7,8,9,12,10,11,14,13,3,4,1,2/E:(2,3)(4,5)/CRV:7.3,8.3,9.3,10.3,12.1,14.1/rA:28OO1OO1CCCCCC3C3CC3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s10;s11;s1s2s11;s3s4s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22607.inp" -scrdir="/scratch/" chk=000230421-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 000230421 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 16 16 16 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 15.9949146 15.9949146 15.9949146 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 0 0 0 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 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 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| 0.000297 0.000065 0.097476 0.019638 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.964477e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 929.9054157631 168 392 168 53 53 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 28 28 28 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 0 184.10459999999995 AuxInfo=1/0/N:5,6,7,8,9,12,10,11,14,13,3,4,1,2/E:(2,3)(4,5)/CRV:7.3,8.3,9.3,10.3,12.1,14.1/rA:28OO1OO1CCCCCC3C3CC3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s10;s11;s1s2s11;s3s4s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.307482 0.000000 3.486694 4.256732 0.000000 4.918527 5.649122 2.319779 0.000000 6.464037 5.158817 5.732216 5.283809 0.000000 5.968184 5.206868 4.748857 3.872721 1.545129 0.000000 5.541074 3.874197 5.400278 5.565864 1.545141 2.551049 0.000000 4.936102 4.540297 4.371155 3.501928 2.568018 1.561791 2.977809 0.000000 4.420980 2.946631 5.066839 5.298442 2.565769 2.977114 1.560125 2.520020 0.000000 3.686548 3.031443 3.904126 3.893254 2.964156 2.524849 2.522577 1.521275 1.519996 0.000000 2.404348 2.479420 2.998874 3.505342 4.229721 3.604652 3.628891 2.545061 2.582494 1.382070 0.000000 2.725775 3.768603 2.416718 2.481559 5.158478 4.120884 4.892132 3.003255 3.988887 2.548466 1.535935 0.000000 1.413215 1.259260 3.406512 4.647341 5.142557 4.826593 4.141044 3.923590 3.057308 2.511092 1.487979 2.569518 0.000000 3.689114 4.530942 1.401538 1.251902 5.212102 4.001702 5.143226 3.390484 4.672793 3.272614 2.534121 1.521319 3.489422 0.000000 7.025836 5.727627 6.612685 5.988205 1.109867 2.178977 2.178243 2.861294 2.857414 3.406369 4.772773 5.707905 5.713132 5.951169 0.000000 7.300713 5.907125 6.224454 5.792289 1.107146 2.187485 2.190192 3.527337 3.526915 3.956374 5.130199 5.999190 5.976947 5.830829 1.779912 0.000000 6.896598 6.283215 5.449332 4.144808 2.195788 1.106371 3.514093 2.186646 3.970011 3.475729 4.515685 4.791112 5.829648 4.565170 2.490467 2.554691 0.000000 5.764341 5.091796 4.001192 3.305615 2.186293 1.107853 2.857593 2.187547 3.411977 2.805535 3.559672 3.937835 4.693002 3.458211 3.094953 2.495250 1.778246 0.000000 5.286541 3.605419 4.799196 5.286000 2.187153 2.857023 1.107692 3.409480 2.185284 2.800145 3.582193 4.783880 3.929432 4.802307 3.095100 2.500062 3.875884 2.719296 0.000000 6.259714 4.337167 6.403749 6.670747 2.194070 3.513023 1.106386 3.970914 2.185459 3.473712 4.550002 5.903251 4.847070 6.220364 2.487433 2.556423 4.359391 3.875164 1.779972 0.000000 5.554202 5.102816 5.415732 4.437488 2.809330 2.176435 3.336399 1.110116 2.746429 2.150578 3.263727 3.764226 4.554269 4.370378 2.651453 3.828347 2.490805 3.088087 4.042236 4.139087 0.000000 4.945380 5.037088 3.992929 2.675836 3.511122 2.184702 3.991106 1.101114 3.498298 2.203638 2.703864 2.544392 4.189503 2.781878 3.840742 4.348834 2.488456 2.499894 4.257310 5.026031 1.786801 0.000000 3.990282 2.145563 5.214895 5.868015 3.515075 3.988285 2.194029 3.486895 1.098231 2.185899 2.743592 4.272906 2.635562 5.051858 3.842487 4.358513 5.022854 4.258119 2.508125 2.505554 3.750934 4.360720 0.000000 5.106976 3.773175 5.982289 5.938711 2.797162 3.320776 2.174892 2.731519 1.110835 2.141678 3.288780 4.577377 3.840778 5.411272 2.636227 3.819574 4.121611 4.031689 3.086876 2.495304 2.487633 3.747074 1.795017 0.000000 3.574006 4.583917 3.331795 2.604041 5.247687 4.091275 5.224765 2.787914 4.268932 2.785470 2.195161 1.100488 3.409033 2.127685 5.627344 6.144991 4.564435 4.123357 5.312883 6.236423 3.326693 2.097522 4.726531 4.622068 0.000000 2.154183 3.844824 2.621512 3.189334 6.167935 5.202825 5.743987 4.056399 4.726441 3.412438 2.158954 1.100935 2.594164 2.139119 6.712256 7.013726 5.891966 4.982571 5.576959 6.697635 4.737784 3.609532 4.798874 5.314481 1.788059 0.000000 0.994482 2.339258 4.151989 5.812631 7.090624 6.741836 6.013622 5.786672 4.934567 4.439148 3.253022 3.707726 1.961505 4.566176 7.663501 7.887488 7.719073 6.512544 5.698174 6.613187 6.384978 5.880460 4.308531 5.634079 4.567726 3.103070 0.000000 4.451737 5.081788 0.995868 2.391703 6.031178 5.007989 5.837901 4.891799 5.732151 4.617271 3.882280 3.282699 4.334339 1.967943 6.975932 6.369505 5.602471 4.112639 5.146653 6.839804 5.974200 4.469721 5.944691 6.669099 4.075990 3.545997 5.057555 0.000000 C10H14O4 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 0 184.10459999999995 AuxInfo=1/0/N:5,6,7,8,9,12,10,11,14,13,3,4,1,2/E:(2,3)(4,5)/CRV:7.3,8.3,9.3,10.3,12.1,14.1/rA:28OO1OO1CCCCCC3C3CC3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s10;s11;s1s2s11;s3s4s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8108304 0.5816589 0.3938850 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= 6328 NPrTT= 32214 LenC2= 5940 LenP2D= 20341. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.17D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 165 165 165 165 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -689.144741309821 -689.031986522757 0.112754787065 -689.334870716145 -0.302884193389 -689.405815578921 -0.070944862776 -689.511228427628 -0.105412848707 -689.516723623225 -0.005495195597 -689.517082383360 -0.000358760135 -689.517296608919 -0.000214225559 -689.517309184480 -0.000012575562 -689.517311388100 -0.000002203619 -689.517303141157 0.000008246943 -689.517303382600 -0.000000241443 -689.517303360432 0.000000022168 -689.517303401604 -0.000000041171 -689.517303403399 -0.000000001795 -689.517303403670 -0.000000000271 -689.517303403708 -0.000000000038 -689.517303403718 -0.000000000010 -689.517303404 18 6.862496966803e+02 -3.472485216997e+03 1.166812801149e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289200. IVT= 105574 IEndB= 105574 NGot= 939524096 MDV= 838648217 LenX= 838648217 LenY= 838619552 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= 14196 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191909. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.01D-15 1.15D-09 XBig12= 2.51D+02 8.54D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.01D-15 1.15D-09 XBig12= 1.05D+02 2.47D+00. 84 vectors produced by pass 2 Test12= 7.01D-15 1.15D-09 XBig12= 3.00D-01 6.08D-02. 84 vectors produced by pass 3 Test12= 7.01D-15 1.15D-09 XBig12= 1.69D-04 1.02D-03. 46 vectors produced by pass 4 Test12= 7.01D-15 1.15D-09 XBig12= 1.21D-08 1.18D-05. 6 vectors produced by pass 5 Test12= 7.01D-15 1.15D-09 XBig12= 2.06D-12 1.53D-07. 1 vectors produced by pass 6 Test12= 7.01D-15 1.15D-09 XBig12= 8.78D-16 2.78D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 389 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 147.439 9.620 122.556 -1.684 -6.410 92.326 256.757 24.560 219.404 -9.739 -27.984 163.432 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1400.100S Thu Jan 4 11:40:17 2018 -18.81405 -18.80461 -18.77199 -18.75931 -10.04330 -10.03468 -9.93709 -9.93344 -9.92093 -9.90456 -9.90049 -9.89702 -9.89536 -9.89493 -1.02080 -1.00960 -0.94013 -0.92659 -0.77905 -0.73670 -0.68156 -0.67544 -0.63881 -0.57553 -0.56343 -0.55083 -0.51853 -0.47839 -0.44900 -0.44844 -0.43056 -0.41664 -0.41210 -0.40092 -0.39004 -0.38740 -0.37916 -0.37101 -0.36122 -0.34727 -0.34158 -0.33778 -0.33705 -0.31963 -0.30290 -0.29304 -0.28186 -0.28029 -0.27255 -0.26845 -0.24631 -0.22312 -0.22096 -0.08511 -0.05726 0.01915 0.03417 0.04568 0.08875 0.09610 0.09926 0.10721 0.11176 0.12549 0.12846 0.13623 0.14162 0.14936 0.15890 0.17146 0.17556 0.18281 0.18588 0.19004 0.19770 0.20352 0.21015 0.21616 0.21796 0.22698 0.25514 0.26086 0.27398 0.28203 0.28867 0.29553 0.30041 0.31645 0.32299 0.32486 0.33940 0.34844 0.36720 0.37497 0.37725 0.39680 0.41278 0.41516 0.42246 0.43524 0.45560 0.46796 0.46969 0.48616 0.49491 0.50511 0.51652 0.52144 0.54467 0.55902 0.58364 0.60457 0.61635 0.65534 0.65965 0.68452 0.69261 0.73326 0.74460 0.75660 0.77333 0.78819 0.81182 0.83858 0.84182 0.84832 0.87401 0.89299 0.93614 0.94025 0.96337 0.98764 0.99930 1.00903 1.02801 1.03794 1.07591 1.11013 1.12872 1.15204 1.15334 1.16839 1.18718 1.20758 1.23494 1.26020 1.31019 1.35420 1.39528 1.47062 1.58297 1.61697 1.71731 1.72761 22.32487 22.43430 22.51826 22.55445 22.61498 22.62706 22.64054 22.66261 22.69452 22.76591 41.44524 41.46846 41.53461 41.55052 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 28 O O O 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 -0.447452 -0.263220 -0.400705 -0.240070 -0.395925 -0.394878 -0.402294 -0.576826 -0.568733 0.412765 0.098646 -0.638777 0.097883 0.202958 0.189511 0.213959 0.213178 0.214841 0.219983 0.211109 0.211437 0.251831 0.283599 0.198859 0.247322 0.301452 0.382823 0.376726 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O O C C C C C C C C C C -0.064629 -0.263220 -0.023980 -0.240070 0.007546 0.033141 0.028798 -0.113558 -0.086275 0.412765 0.098646 -0.090004 0.097883 0.202958 0.00000 2.84873164e-01 4.79194405e-02 -7.25701283e-02 1.47438816e+02 9.61959789e+00 1.22555860e+02 -1.68437822e+00 -6.41002213e+00 9.23260689e+01 -11.0186 -4.9355 0.0005 0.0005 0.0006 11.3443 24.0769 41.5228 57.9454 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 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|A|A|A 23.9696 41.3214 57.9196 63.3758 66.9308 123.4591 163.3433 248.8141 280.5727 291.1888 327.4510 373.4602 392.7531 417.3664 440.0350 478.2844 490.4417 512.6771 565.5298 588.9994 612.0111 635.2134 680.3574 722.4157 771.1840 786.7057 814.3581 839.9082 853.2916 859.4305 896.2228 923.7453 945.3620 982.8848 1023.4821 1046.5211 1073.5467 1084.3871 1092.9006 1114.6871 1120.3600 1139.9592 1206.7846 1228.8705 1245.2689 1254.2724 1277.5711 1294.5935 1299.8512 1301.6449 1307.8417 1314.9316 1336.6047 1346.0201 1354.9796 1455.8453 1463.8665 1464.5509 1466.2715 1475.7044 1479.1856 1611.2591 1629.7981 1653.3953 2960.3668 2967.6781 2969.6347 2985.5828 2987.0685 3031.2826 3045.5938 3050.2175 3053.9240 3085.2340 3111.7747 3115.6255 3509.2573 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