Gaussian 09 GINC-KIMIK2025 CBGUSER 000114507 EM64L-G09RevD.01 4-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 124.09570000000001 0 1 AuxInfo=1/0/N:9,6,7,10,5,3,4,8,2,1/E:(2,3)/CRV:4.3,5.3,8.3,10.1/rA:24O1CCCC3CCC3CC3HHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s2;s1s4;s4;s5s8;s3;s3;s4;s5;s6;s6;s6;s7;s7;s7;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3138.inp" -scrdir="/scratch/" chk=000114507.chk nprocshared=4 mem=7GB #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 000114507 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 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 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 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 (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 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 9 9 9 10 8 3 5 6 7 4 11 12 8 9 13 10 14 15 16 17 18 19 20 10 21 22 23 24 1.2125 1.549 1.5194 1.5394 1.5395 1.5361 1.108 1.1058 1.5312 1.527 1.1222 1.3352 1.0917 1.0958 1.0957 1.0953 1.0959 1.0953 1.0953 1.4866 1.0965 1.1009 1.094 1.0915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 5 5 6 2 2 2 4 4 11 3 3 3 8 8 9 2 2 10 2 2 2 15 15 16 2 2 2 18 18 19 1 1 4 4 4 4 21 21 22 5 5 8 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 5 6 7 6 7 7 4 11 12 11 12 12 8 9 13 9 13 13 10 14 14 15 16 17 16 17 17 18 19 20 19 20 20 4 10 10 21 22 23 22 23 23 8 24 24 110.3431 108.9323 110.8258 109.0718 107.8604 109.7837 112.7491 109.4314 109.912 109.3616 109.5762 105.5568 110.71 111.2911 109.0497 110.734 106.1519 108.7381 123.5335 115.1481 121.3132 111.6572 111.3028 111.7983 107.3907 107.4097 107.0265 111.567 111.6904 111.2529 107.3515 107.4467 107.2961 122.3952 121.3281 116.2344 111.9164 110.6395 111.7306 106.3745 107.9273 108.0166 123.1028 122.581 114.3149 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 6 7 7 7 3 3 6 6 7 7 3 3 3 5 5 5 7 7 7 3 3 3 5 5 5 6 6 6 2 2 2 11 11 11 12 12 12 3 3 9 9 13 13 3 3 3 8 8 8 13 13 13 2 2 14 14 1 1 4 4 2 2 2 2 2 2 2 2 2 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 4 4 4 4 4 4 5 5 5 5 8 8 8 8 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 4 11 12 4 11 12 4 11 12 10 14 10 14 10 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 8 9 13 8 9 13 8 9 13 1 10 1 10 1 10 21 22 23 21 22 23 21 22 23 8 24 8 24 5 24 5 24 47.771 -74.1758 170.3401 167.48 45.5332 -69.9509 -71.6352 166.418 50.9339 -20.5901 160.2309 -140.2148 40.6062 100.5979 -78.5811 -63.27 56.7307 176.3637 57.2246 177.2252 -63.1418 175.2087 -64.7907 54.8423 60.4044 -179.4409 -59.5722 -60.4824 59.6723 179.541 -179.216 -59.0612 60.8075 -55.1794 -178.7901 61.2553 66.8068 -56.8039 -176.7585 -177.9364 58.4529 -61.5017 -148.1012 34.2362 -24.1705 158.1669 93.6846 -83.9779 54.5921 173.0335 -66.5744 -69.0049 49.4365 169.8286 174.731 -66.8275 53.5645 0.4287 179.9855 179.5588 -0.8844 174.8626 -4.7276 -7.4479 172.9619 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 144 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 24 24 24 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= 3916 NPrTT= 19558 LenC2= 3818 LenP2D= 13780. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.45D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00243 0.00267 0.00399 0.00483 0.00562 0.01188 0.01358 0.02026 0.02816 0.03280 0.03660 0.04651 0.04829 0.04896 0.05185 0.05379 0.05403 0.05522 0.05539 0.05576 0.05634 0.06248 0.07156 0.08546 0.09376 0.13014 0.14404 0.15117 0.15811 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16013 0.16063 0.16108 0.17199 0.18898 0.21356 0.24742 0.26664 0.26989 0.27950 0.28524 0.29012 0.29608 0.30134 0.31408 0.31846 0.32855 0.33062 0.33577 0.34032 0.34107 0.34152 0.34173 0.34205 0.34217 0.34327 0.34520 0.34604 0.34785 0.56120 0.76553 RFO step: Lambda=-4.75875945D-07. 1 2 3 0.00153748 0.00000200 0.00000000 0.00000188 0.00000017 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.39706 2.94160 2.87793 2.93581 2.94992 2.92925 2.09651 2.09361 2.91213 2.91314 2.10364 2.58105 2.08111 2.08887 2.09017 2.09072 2.08660 2.08965 2.09042 2.80569 2.08962 2.08348 2.08846 2.07311 1.91246 1.91145 1.94192 1.90640 1.89299 1.89820 1.99525 1.89408 1.91028 1.88890 1.90720 1.86350 1.92902 1.96286 1.89037 1.95375 1.83430 1.88740 2.17147 2.02842 2.08328 1.94000 1.92437 1.94203 1.88557 1.88724 1.88261 1.95027 1.93646 1.91914 1.87978 1.89212 1.88408 2.13496 2.11011 2.03733 1.93226 1.93094 1.93220 1.87564 1.88879 1.90250 2.13962 2.12193 2.02154 0.80258 -1.30734 2.94829 2.89341 0.78349 -1.24406 -1.29068 2.88259 0.85503 -0.31106 2.83740 -2.40499 0.74348 1.81187 -1.32285 -1.06892 1.02164 3.10980 1.02562 3.11618 -1.07885 3.08869 -1.10393 0.98423 1.00055 3.09870 -1.10144 -1.10421 0.99394 3.07699 3.10746 -1.07758 1.00547 -0.94593 3.13967 1.05483 1.16686 -1.03073 -3.11557 -3.09331 0.99229 -1.09255 -2.61061 0.57324 -0.40792 2.77594 1.63675 -1.46258 0.97847 3.05591 -1.11623 -1.20566 0.87178 2.98283 3.06503 -1.14071 0.97034 -0.03661 3.12059 3.09791 -0.02808 3.08178 -0.07458 -0.10144 3.02538 -0.00020 -0.00011 -0.00009 0.00013 -0.00006 0.00007 0.00003 -0.00001 -0.00006 0.00003 0.00000 0.00008 -0.00002 0.00001 -0.00001 -0.00002 0.00005 -0.00004 -0.00003 -0.00013 0.00000 0.00002 -0.00002 -0.00001 0.00005 -0.00003 -0.00005 -0.00002 0.00001 0.00005 -0.00007 0.00003 0.00000 0.00002 0.00006 -0.00003 0.00002 -0.00005 -0.00001 0.00002 0.00003 -0.00001 0.00000 -0.00007 0.00007 0.00003 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00003 0.00003 0.00002 -0.00002 0.00001 -0.00007 0.00005 0.00002 0.00002 0.00005 0.00001 -0.00005 0.00000 -0.00003 -0.00004 -0.00001 0.00005 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00005 -0.00004 -0.00002 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00004 0.00000 -0.00001 0.00004 0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00004 0.00002 0.00002 0.00004 0.00002 0.00001 -0.00001 -0.00003 -0.00003 -0.00003 -0.00001 -0.00004 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00014 0.00002 -0.00013 -0.00001 -0.00003 0.00002 -0.00004 -0.00004 -0.00011 -0.00003 0.00005 -0.00008 -0.00008 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 -0.00010 -0.00012 -0.00010 -0.00003 -0.00009 -0.00008 0.00005 0.00001 0.00005 -0.00008 0.00001 -0.00004 0.00000 0.00006 0.00001 -0.00002 0.00009 -0.00015 0.00004 -0.00005 -0.00001 -0.00002 0.00011 -0.00007 -0.00001 -0.00008 0.00009 0.00000 0.00005 0.00008 -0.00003 -0.00006 -0.00005 -0.00003 0.00008 0.00010 -0.00004 -0.00008 -0.00003 -0.00007 0.00003 0.00006 0.00004 0.00006 0.00007 -0.00010 -0.00002 -0.00005 0.00002 -0.00001 -0.00001 -0.00011 -0.00014 0.00001 -0.00018 -0.00020 -0.00005 -0.00019 -0.00022 -0.00007 -0.00002 -0.00004 -0.00001 -0.00004 0.00008 0.00005 -0.00069 -0.00069 -0.00066 -0.00068 -0.00068 -0.00065 -0.00073 -0.00073 -0.00070 0.00059 0.00057 0.00064 0.00049 0.00047 0.00055 0.00061 0.00059 0.00066 0.00024 0.00027 0.00039 0.00030 0.00034 0.00046 0.00016 0.00019 0.00031 0.00014 -0.00020 0.00009 -0.00025 0.00006 -0.00028 0.00019 0.00012 0.00015 0.00019 0.00012 0.00015 0.00010 0.00004 0.00006 0.00000 -0.00003 0.00003 0.00000 -0.00022 -0.00019 0.00011 0.00014 -0.00013 -0.00045 -0.00033 0.00049 -0.00020 0.00027 0.00012 -0.00002 -0.00012 0.00012 0.00000 0.00017 -0.00004 0.00007 0.00000 -0.00004 0.00019 -0.00008 -0.00005 -0.00036 0.00004 0.00006 -0.00004 -0.00001 0.00021 -0.00024 -0.00062 0.00011 0.00021 0.00035 -0.00043 0.00033 -0.00021 0.00020 0.00040 -0.00028 0.00029 -0.00048 -0.00043 0.00016 0.00092 -0.00040 -0.00010 -0.00037 0.00046 0.00019 0.00004 -0.00010 -0.00011 -0.00001 -0.00002 -0.00005 -0.00015 0.00012 0.00014 -0.00021 0.00016 -0.00036 0.00012 0.00025 0.00013 0.00022 0.00010 -0.00045 0.00019 -0.00021 -0.00017 -0.00014 0.00030 0.00074 0.00052 0.00079 0.00085 0.00064 0.00090 0.00073 0.00051 0.00078 -0.00113 -0.00048 -0.00103 -0.00038 -0.00163 -0.00098 0.00019 0.00020 0.00013 0.00036 0.00037 0.00031 0.00088 0.00089 0.00083 -0.00280 -0.00276 -0.00258 -0.00282 -0.00278 -0.00260 -0.00327 -0.00323 -0.00305 0.00047 0.00040 0.00148 0.00075 0.00068 0.00176 0.00075 0.00068 0.00176 -0.00109 -0.00132 -0.00139 -0.00161 -0.00124 -0.00147 0.00324 0.00291 0.00286 0.00311 0.00277 0.00272 0.00215 0.00181 0.00176 -0.00006 0.00037 -0.00072 -0.00030 0.00112 0.00071 0.00133 0.00092 -0.00027 -0.00042 -0.00045 0.00048 -0.00023 0.00030 0.00008 -0.00005 -0.00023 0.00009 0.00005 0.00010 -0.00012 -0.00003 -0.00009 -0.00012 0.00010 -0.00018 -0.00015 -0.00048 -0.00007 0.00003 -0.00013 -0.00008 0.00025 -0.00023 -0.00057 0.00003 0.00023 0.00030 -0.00043 0.00039 -0.00021 0.00018 0.00049 -0.00043 0.00033 -0.00053 -0.00044 0.00014 0.00103 -0.00047 -0.00011 -0.00045 0.00055 0.00019 0.00009 -0.00002 -0.00014 -0.00007 -0.00007 -0.00008 -0.00007 0.00022 0.00010 -0.00029 0.00012 -0.00044 0.00014 0.00031 0.00017 0.00028 0.00017 -0.00055 0.00016 -0.00026 -0.00014 -0.00015 0.00029 0.00062 0.00039 0.00080 0.00067 0.00044 0.00085 0.00054 0.00030 0.00071 -0.00115 -0.00053 -0.00103 -0.00041 -0.00155 -0.00093 -0.00050 -0.00049 -0.00053 -0.00032 -0.00031 -0.00034 0.00015 0.00016 0.00012 -0.00221 -0.00219 -0.00194 -0.00232 -0.00230 -0.00205 -0.00266 -0.00264 -0.00239 0.00071 0.00067 0.00187 0.00106 0.00102 0.00222 0.00091 0.00087 0.00207 -0.00096 -0.00152 -0.00130 -0.00187 -0.00118 -0.00174 0.00343 0.00303 0.00300 0.00330 0.00290 0.00287 0.00225 0.00185 0.00183 -0.00006 0.00034 -0.00070 -0.00030 0.00090 0.00052 0.00144 0.00106 2.39679 2.94118 2.87748 2.93630 2.94968 2.92955 2.09659 2.09356 2.91190 2.91323 2.10369 2.58115 2.08099 2.08885 2.09008 2.09060 2.08670 2.08947 2.09027 2.80521 2.08956 2.08350 2.08833 2.07302 1.91271 1.91122 1.94135 1.90643 1.89322 1.89850 1.99483 1.89447 1.91007 1.88908 1.90769 1.86307 1.92935 1.96233 1.88993 1.95389 1.83533 1.88693 2.17136 2.02797 2.08383 1.94018 1.92446 1.94201 1.88544 1.88717 1.88254 1.95019 1.93639 1.91936 1.87988 1.89183 1.88421 2.13452 2.11025 2.03765 1.93243 1.93122 1.93238 1.87509 1.88895 1.90224 2.13947 2.12178 2.02183 0.80321 -1.30695 2.94909 2.89409 0.78393 -1.24321 -1.29014 2.88289 0.85574 -0.31221 2.83688 -2.40602 0.74306 1.81032 -1.32378 -1.06943 1.02114 3.10927 1.02530 3.11587 -1.07919 3.08884 -1.10378 0.98435 0.99834 3.09651 -1.10338 -1.10653 0.99164 3.07494 3.10480 -1.08022 1.00308 -0.94522 3.14034 1.05670 1.16791 -1.02971 -3.11335 -3.09240 0.99316 -1.09048 -2.61157 0.57172 -0.40922 2.77407 1.63557 -1.46432 0.98190 3.05894 -1.11322 -1.20236 0.87468 2.98570 3.06728 -1.13886 0.97216 -0.03667 3.12094 3.09721 -0.02837 3.08268 -0.07407 -0.09999 3.02645 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000198 0.000039 0.006481 0.001537 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.831658e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 9 9 9 10 8 3 5 6 7 4 11 12 8 9 13 10 14 15 16 17 18 19 20 10 21 22 23 24 1.2685 1.5566 1.5229 1.5536 1.561 1.5501 1.1094 1.1079 1.541 1.5416 1.1132 1.3658 1.1013 1.1054 1.1061 1.1064 1.1042 1.1058 1.1062 1.4847 1.1058 1.1025 1.1052 1.097 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 3 5 5 6 2 2 2 4 4 11 3 3 3 8 8 9 2 2 10 2 2 2 15 15 16 2 2 2 18 18 19 1 1 4 4 4 4 21 21 22 5 5 8 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 5 6 7 6 7 7 4 11 12 11 12 12 8 9 13 9 13 13 10 14 14 15 16 17 16 17 17 18 19 20 19 20 20 4 10 10 21 22 23 22 23 23 8 24 24 109.5758 109.5183 111.264 109.2288 108.4604 108.7588 114.3196 108.5227 109.4508 108.2259 109.2744 106.7706 110.5249 112.4636 108.3102 111.9419 105.0974 108.1403 124.416 116.2197 119.3631 111.1535 110.2581 111.2702 108.0354 108.1309 107.8653 111.7421 110.951 109.9587 107.7034 108.4104 107.9501 122.324 120.9003 116.7306 110.7104 110.6345 110.7072 107.4663 108.2195 109.0051 122.591 121.5777 115.8257 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 5 5 5 6 6 6 7 7 7 3 3 6 6 7 7 3 3 3 5 5 5 7 7 7 3 3 3 5 5 5 6 6 6 2 2 2 11 11 11 12 12 12 3 3 9 9 13 13 3 3 3 8 8 8 13 13 13 2 2 14 14 1 1 4 2 2 2 2 2 2 2 2 2 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 4 4 4 4 4 4 5 5 5 5 8 8 8 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 4 11 12 4 11 12 4 11 12 10 14 10 14 10 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 8 9 13 8 9 13 8 9 13 1 10 1 10 1 10 21 22 23 21 22 23 21 22 23 8 24 8 24 5 24 5 45.9845 -74.905 168.9246 165.7804 44.8908 -71.2796 -73.9503 165.1602 48.9898 -17.8226 162.5711 -137.7956 42.5981 103.8124 -75.7939 -61.2448 58.5355 178.1782 58.7635 178.5438 -61.8134 176.9689 -63.2508 56.3919 57.3272 177.5425 -63.1078 -63.2665 56.9488 176.2985 178.0441 -61.7407 57.6091 -54.1978 179.8896 60.4372 66.856 -59.0566 -178.509 -177.2334 56.8541 -62.5983 -149.5772 32.8445 -23.3722 159.0495 93.7787 -83.7995 56.062 175.0906 -63.9551 -69.0794 49.9492 170.9034 175.6133 -65.3581 55.5962 -2.0975 178.7967 177.4972 -1.6086 176.573 -4.2734 -5.8119 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 124.09570000000001 AuxInfo=1/0/N:9,6,7,10,5,3,4,8,2,1/E:(2,3)/CRV:4.3,5.3,8.3,10.1/rA:24O1CCCC3CCC3CC3HHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s2;s1s4;s4;s5s8;s3;s3;s4;s5;s6;s6;s6;s7;s7;s7;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.196542 0.000000 3.609858 1.548981 0.000000 2.409186 2.568908 1.536133 0.000000 3.568285 1.519409 2.518793 2.908430 0.000000 5.469806 1.539418 2.513260 3.890672 2.491378 0.000000 4.937116 1.539471 2.542617 3.167119 2.472523 2.518741 0.000000 1.212474 2.986601 2.523505 1.531248 2.482168 4.300015 3.771826 0.000000 2.797523 3.919539 2.528831 1.527021 4.341150 5.029548 4.536738 2.516373 0.000000 2.356819 2.516531 2.852471 2.562692 1.335232 3.669070 3.381436 1.486644 3.847203 0.000000 3.753013 2.183819 1.108039 2.171645 2.879513 2.631109 3.487278 2.818315 2.744088 3.120762 0.000000 4.496046 2.188331 1.105780 2.172726 3.471590 2.836215 2.716803 3.480368 2.759664 3.914733 1.762868 0.000000 2.926915 2.822271 2.178119 1.122162 3.227242 4.275865 2.830464 2.135411 2.166098 2.981837 3.095764 2.514372 0.000000 4.471088 2.215895 3.485236 3.997197 1.091695 2.663109 2.929111 3.480284 5.430133 2.118912 3.757685 4.356410 4.243871 0.000000 5.432781 2.194461 2.797582 4.147151 2.733301 1.095792 3.485925 4.364175 5.133283 3.727531 2.464920 3.274858 4.769994 2.872796 0.000000 6.124932 2.189934 2.738907 4.232582 3.457821 1.095662 2.815176 4.956774 5.180480 4.563807 2.875470 2.619635 4.558536 3.722295 1.766048 0.000000 6.155320 2.195851 3.485886 4.739464 2.782661 1.095306 2.742852 4.985609 5.996050 4.093960 3.684804 3.812615 4.986806 2.525790 1.765977 1.761525 0.000000 4.463657 2.193496 2.809367 2.861916 2.734569 3.486807 1.095941 3.415958 4.223340 3.248877 3.861459 3.043849 2.199569 3.335161 4.349512 3.821916 3.763620 0.000000 5.643298 2.194558 3.507665 4.145172 2.729533 2.774186 1.095310 4.498477 5.574719 3.791709 4.340051 3.742591 3.796404 2.768337 3.768350 3.181446 2.545784 1.765442 0.000000 5.667453 2.189100 2.797746 3.585846 3.443561 2.781637 1.095322 4.516118 4.728915 4.340076 3.737198 2.517460 3.205551 3.911229 3.811415 2.633462 3.080888 1.766529 1.764316 0.000000 3.043629 4.213659 2.759805 2.187211 4.582219 5.084236 5.120882 2.860787 1.096455 4.089062 2.515017 3.060018 3.097089 5.629980 4.960472 5.236503 6.110318 4.985249 6.129703 5.321229 0.000000 2.512447 4.732346 3.486033 2.174611 4.910064 5.961735 5.242759 2.689078 1.100910 4.161614 3.726068 3.796867 2.550935 5.989384 6.062095 6.197649 6.873721 4.740681 6.236714 5.524952 1.759208 0.000000 3.843117 4.286095 2.850311 2.183070 5.004073 5.300841 4.680584 3.474246 1.094042 4.711307 3.181559 2.635850 2.476926 6.079078 5.520959 5.232720 6.285316 4.392335 5.767932 4.622512 1.771332 1.775945 0.000000 2.568169 3.522815 3.929164 3.523521 2.131612 4.538311 4.304980 2.176628 4.675713 1.091487 4.091361 5.001239 3.893876 2.490435 4.492606 5.509050 4.816759 4.112029 4.543608 5.321727 4.859015 4.810464 5.617195 0.000000 2.1671440 1.0334984 0.8428211 -9.90306 -9.89859 -9.89108 -9.88913 -9.87530 -0.97137 -0.78363 -0.71361 -0.70062 -0.63084 -0.61751 -0.58718 -0.54731 -0.50729 -0.45525 -0.43692 -0.42534 -0.40003 -0.39172 -0.37818 -0.36950 -0.36001 -0.34892 -0.34230 -0.33593 -0.32794 -0.31823 -0.31354 -0.29115 -0.28616 -0.27324 -0.24357 -0.19198 -0.08185 0.02097 0.07893 0.09352 0.09839 0.11099 0.11981 0.12691 0.13278 0.13959 0.14882 0.15543 0.16065 0.17445 0.17766 0.18643 0.19161 0.19439 0.20813 0.20901 0.21991 0.22202 0.23543 0.24501 0.25650 0.27538 0.28964 0.30702 0.31362 0.31744 0.32855 0.34768 0.35982 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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 -18.74684 -9.97552 -9.92589 -9.92014 -9.90589 -9.90306 -9.89859 -9.89108 -9.88913 -9.87530 -0.97137 -0.78363 -0.71361 -0.70062 -0.63084 -0.61751 -0.58718 -0.54731 -0.50729 -0.45525 -0.43692 -0.42534 -0.40003 -0.39172 -0.37818 -0.36950 -0.36001 -0.34892 -0.34230 -0.33593 -0.32794 -0.31823 -0.31354 -0.29115 -0.28616 -0.27324 -0.24357 -0.19198 -0.08185 0.02097 0.07893 0.09352 0.09839 0.11099 0.11981 0.12691 0.13278 0.13959 0.14882 0.15543 0.16065 0.17445 0.17766 0.18643 0.19161 0.19439 0.20813 0.20901 0.21991 0.22202 0.23543 0.24501 0.25650 0.27538 0.28964 0.30702 0.31362 0.31744 0.32855 0.34768 0.35982 0.36695 0.37455 0.37724 0.40045 0.40472 0.42469 0.42531 0.44716 0.45670 0.46536 0.48846 0.51220 0.52226 0.52782 0.57316 0.59052 0.64468 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115 116 117 118 119 120 121 122 123 124 125 126 127 128 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13245 0.85921 0.97446 0.83781 1.11394 1.33382 0.95620 0.21362 0.42213 0.34264 1.17433 0.81400 0.72738 0.49798 0.87342 0.85728 0.86141 -0.02539 -0.01490 -0.04705 1.17430 0.81414 0.72178 0.65435 0.86148 0.89625 0.90369 0.07598 0.19173 0.18597 1.17427 0.81404 0.72432 0.56007 0.87980 0.86710 0.89722 0.03926 0.06209 0.14703 1.17449 0.81391 0.76278 0.50817 0.95702 0.91774 0.70077 0.03349 0.04490 0.22671 1.17424 0.81424 0.72587 0.70851 0.89012 0.92636 0.90346 0.17957 0.23958 0.19753 1.17423 0.81425 0.72603 0.69945 0.92336 0.92419 0.87228 0.23432 0.23108 0.14142 1.17458 0.81382 0.79456 0.34344 0.88121 0.93599 0.67503 0.04665 0.03070 0.16028 1.17420 0.81431 0.72404 0.70196 0.90740 0.89797 0.92119 0.18421 0.20025 0.22950 1.17438 0.81399 0.75373 0.54727 0.93086 0.92969 0.77115 0.04265 0.14799 0.24800 0.51286 0.27071 0.51461 0.27807 0.50744 0.25471 0.51859 0.25215 0.51433 0.25694 0.51424 0.26268 0.51529 0.27035 0.51564 0.25515 0.51472 0.26473 0.51445 0.26243 0.51338 0.26873 0.50838 0.24035 0.51556 0.26765 0.51310 0.24203 -3.8348 1.0888 -0.2029 3.9916 -69.6024 -59.6040 -61.1364 4.4449 -0.1851 -0.2629 -6.1548 3.8436 2.3112 4.4449 -0.1851 -0.2629 -20.1475 -19.9348 1.9932 -0.8214 4.2486 -0.8779 7.9406 -2.9975 -0.1692 0.0906 -1302.9364 -531.0570 -256.4406 23.0070 8.9168 -23.3491 -8.2278 4.8968 -2.2110 -298.5708 -246.9791 -142.9495 -0.1830 1.8186 -6.1235 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.09570000000001 AuxInfo=1/0/N:9,6,7,10,5,3,4,8,2,1/E:(2,3)/CRV:4.3,5.3,8.3,10.1/rA:24O1CCCC3CCC3CC3HHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s2;s1s4;s4;s5s8;s3;s3;s4;s5;s6;s6;s6;s7;s7;s7;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.292828 0.000000 3.684152 1.556629 0.000000 2.464596 2.610228 1.550093 0.000000 3.640990 1.522936 2.516151 2.925052 0.000000 5.564569 1.553566 2.540201 3.938974 2.508253 0.000000 5.083626 1.561029 2.573407 3.255638 2.502343 2.531831 0.000000 1.268469 3.026666 2.540202 1.541033 2.500884 4.340278 3.863230 0.000000 2.862430 3.976502 2.570079 1.541565 4.385523 5.096520 4.623363 2.554715 0.000000 2.397435 2.556588 2.864711 2.576313 1.365833 3.707664 3.469629 1.484706 3.885876 0.000000 3.809879 2.179717 1.109426 2.170103 2.869247 2.638942 3.508295 2.817563 2.788698 3.111775 0.000000 4.566868 2.190680 1.107893 2.182654 3.467803 2.868743 2.724272 3.496295 2.787134 3.928893 1.779764 0.000000 2.958417 2.847074 2.173983 1.113196 3.216215 4.317396 2.918459 2.123114 2.164302 2.974831 3.082535 2.515129 0.000000 4.528870 2.239227 3.506893 4.023245 1.101275 2.711165 2.952884 3.493565 5.485693 2.133873 3.776448 4.379465 4.238678 0.000000 5.501016 2.207910 2.805994 4.167261 2.759586 1.105383 3.509311 4.381874 5.174035 3.752665 2.449513 3.290783 4.784390 2.947199 0.000000 6.228476 2.197024 2.770381 4.283432 3.474495 1.106069 2.797745 5.003337 5.248794 4.607376 2.902276 2.656130 4.602747 3.770048 1.789504 0.000000 6.240508 2.210125 3.516383 4.791132 2.786482 1.106360 2.756303 5.019191 6.067609 4.121903 3.695062 3.856157 5.034681 2.550473 1.790822 1.788364 0.000000 4.635958 2.221040 2.823838 2.946681 2.796328 3.511525 1.104181 3.535055 4.292260 3.376858 3.879358 3.010859 2.279997 3.387187 4.386080 3.804399 3.794314 0.000000 5.757323 2.212250 3.538287 4.217952 2.733698 2.797140 1.105794 4.560459 5.654763 3.848390 4.358473 3.769825 3.868654 2.757990 3.802183 3.189530 2.563714 1.784540 0.000000 5.846697 2.199855 2.843734 3.713278 3.467881 2.747962 1.106200 4.633952 4.853600 4.435060 3.758053 2.546652 3.362802 3.926214 3.785915 2.555225 3.050857 1.792878 1.788975 0.000000 3.096161 4.267682 2.800458 2.191996 4.628551 5.144910 5.202917 2.889551 1.105782 4.121238 2.562344 3.092169 3.092837 5.692671 4.992886 5.303277 6.174885 5.055987 6.206040 5.426344 0.000000 2.578532 4.790054 3.524803 2.188584 4.958757 6.030073 5.330654 2.736688 1.102528 4.205987 3.772935 3.818863 2.541025 6.042543 6.108420 6.264981 6.944274 4.816624 6.313674 5.656259 1.780496 0.000000 3.920298 4.308873 2.862519 2.191492 5.021552 5.335167 4.725218 3.510131 1.105167 4.739427 3.205876 2.630846 2.479009 6.109826 5.532128 5.264356 6.328583 4.407575 5.816068 4.709383 1.791181 1.797377 0.000000 2.617124 3.556084 3.948754 3.552801 2.153662 4.562996 4.387376 2.197035 4.735049 1.097040 4.090161 5.022359 3.902039 2.480577 4.507563 5.542876 4.821731 4.248573 4.586085 5.412169 4.911285 4.882683 5.668303 0.000000 2.1313057 0.9998814 0.8163175 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= 127 127 127 127 127 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 3916 NPrTT= 19558 LenC2= 3811 LenP2D= 13713. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.53D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 127 127 127 127 127 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -425.716857395913 -425.814945045860 -0.098087649947 -425.919771369055 -0.104826323195 -425.224625593858 0.695145775197 -425.901187702907 -0.676562109049 -425.986054968011 -0.084867265104 -425.986428051308 -0.000373083297 -425.986517312161 -0.000089260852 -425.986522352551 -0.000005040390 -425.986520861352 0.000001491198 -425.986520885307 -0.000000023955 -425.986520950950 -0.000000065643 -425.986520999848 -0.000000048898 -425.986521009843 -0.000000009995 -425.986521010077 -0.000000000234 -425.986521010080 -0.000000000003 -425.986521010087 -0.000000000007 -425.986521010 17 4.242507314617e+02 -2.084467625180e+03 6.874324196724e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227462. IVT= 69286 IEndB= 69286 NGot= 939524096 MDV= 905369915 LenX= 905369915 LenY= 905353090 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.50872995e+00 4.28382859e-01 -7.98150676e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.076741825 -0.020937187 0.003530179 -0.000694350 0.001673992 0.006506726 -0.003036916 -0.000282593 -0.001081754 -0.000172266 0.006040564 -0.002464789 -0.023781928 0.011173756 0.001115064 -0.002723848 -0.000236919 0.001043238 -0.000863308 0.001038989 -0.005477027 -0.069598087 0.015367799 -0.005761423 0.009683636 0.001268562 -0.004612281 0.026199472 -0.008990795 0.000427743 0.001124827 -0.002267065 0.000575533 -0.001276796 0.000996347 -0.001588815 0.000816550 -0.000797963 0.005996122 -0.002910854 -0.005609244 -0.000385409 0.002967100 -0.001574487 0.005699320 -0.001288299 0.006960462 -0.000874606 -0.005254528 -0.005060850 -0.002615600 0.003913446 -0.001014888 -0.003759946 -0.004619412 -0.005167700 -0.001139912 -0.002915836 0.006924756 0.001241383 -0.001141914 -0.001057599 0.006266167 0.001605630 -0.000373068 -0.001143961 -0.002907033 0.006481313 -0.002075117 0.000132886 -0.004556182 0.000579163 0.076741825 0.013779799 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -425.993482721447 -425.993558217716 -0.000075496268 -425.993551974491 0.000006243225 -425.993559819265 -0.000007844774 -425.993588232192 -0.000028412927 -425.993588225719 0.000000006473 -425.993588303544 -0.000000077825 -425.993588387286 -0.000000083742 -425.993588399703 -0.000000012417 -425.993588400479 -0.000000000776 -425.993588400488 -0.000000000009 -425.993588400499 -0.000000000011 -425.993588400 12 4.237280817935e+02 -2.070657677981e+03 6.808555932278e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227462. IVT= 69286 IEndB= 69286 NGot= 939524096 MDV= 905369915 LenX= 905369915 LenY= 905353090 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 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 -18.745687 -9.978461 -9.932324 -9.927235 -9.911139 -9.910580 -9.902450 -9.897486 -9.895731 -9.880302 -0.937700 -0.779627 -0.711363 -0.697527 -0.628352 -0.617092 -0.589427 -0.546432 -0.507386 -0.453766 -0.433218 -0.422317 -0.397391 -0.392854 -0.376867 -0.365329 -0.354948 -0.349886 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57.411746 57.404752 57.403181 57.401073 57.398641 57.400016 57.387590 57.389414 57.386617 105.843549 4.237280817935D+02 PT615.500S Wed Oct 4 04:27:40 2017 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 O C C C C C C C C C H H H H H H H H H H H H H H -0.186288 0.281531 -0.479669 -0.165198 -0.139981 -0.759492 -0.740611 0.143740 -0.755035 -0.359718 0.216437 0.207325 0.237848 0.229259 0.228721 0.223076 0.214361 0.229212 0.220547 0.223122 0.217883 0.251264 0.216789 0.244877 0.00000 -9.91058 -9.90245 -9.89749 -9.89573 -9.88030 -0.93770 -0.77963 -0.71136 -0.69753 -0.62835 -0.61709 -0.58943 -0.54643 -0.50739 -0.45377 -0.43322 -0.42232 -0.39739 -0.39285 -0.37687 -0.36533 -0.35495 -0.34989 -0.33618 -0.33521 -0.32774 -0.31884 -0.31289 -0.29144 -0.28374 -0.27728 -0.24012 -0.19129 -0.09116 0.01306 0.07332 0.08961 0.09795 0.10712 0.11618 0.12195 0.12956 0.13574 0.14432 0.15099 0.15736 0.16858 0.17204 0.17951 0.18446 0.18956 0.20240 0.20598 0.21562 0.21853 0.23206 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0.08240 -0.02282 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13255 0.85913 0.97750 0.86493 1.08060 1.32762 0.95177 0.23908 0.43832 0.35666 1.17437 0.81399 0.72659 0.51356 0.86774 0.85246 0.85411 -0.02108 -0.00342 -0.03714 1.17432 0.81415 0.72150 0.65967 0.85462 0.89470 0.90389 0.06913 0.18952 0.18273 1.17430 0.81405 0.72422 0.56957 0.87217 0.85844 0.90073 0.04385 0.06122 0.14396 1.17454 0.81394 0.76332 0.52816 0.94557 0.91489 0.68966 0.03947 0.03955 0.23316 1.17427 0.81427 0.72484 0.71578 0.88236 0.92056 0.89692 0.17722 0.23239 0.19423 1.17427 0.81427 0.72499 0.70917 0.91515 0.91713 0.86508 0.23166 0.22360 0.14391 1.17466 0.81385 0.79363 0.37174 0.86424 0.92588 0.66187 0.03504 0.02554 0.17500 1.17424 0.81433 0.72374 0.70792 0.90296 0.88841 0.91829 0.18077 0.19215 0.22695 1.17442 0.81403 0.75387 0.55991 0.91746 0.92833 0.76488 0.03753 0.13986 0.25244 0.51201 0.27617 0.51339 0.28377 0.51035 0.25681 0.51463 0.26359 0.51041 0.26410 0.51003 0.27146 0.51063 0.27847 0.51196 0.26143 0.51058 0.27227 0.51006 0.27199 0.50957 0.27666 0.50723 0.24174 0.51109 0.28014 0.51002 0.24508 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 O C C C C C C C C C H H H H H H H H H H H H H H -0.228168 0.258818 -0.464229 -0.162496 -0.142261 -0.732840 -0.719243 0.158547 -0.729761 -0.342732 0.211817 0.202836 0.232843 0.221789 0.225491 0.218511 0.210901 0.226611 0.217152 0.217949 0.213765 0.251022 0.208776 0.244902 0.00000 -1.64364649e+00 4.67235951e-01 -1.02245418e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1777 1.1876 -0.2599 4.3510 -70.4090 -59.5785 -61.4418 4.9694 -0.2983 -0.2573 -6.5992 4.2313 2.3679 4.9694 -0.2983 -0.2573 -25.5094 -19.7896 1.3533 -2.2570 6.2737 -1.8648 7.3787 -2.6911 -0.5692 -0.0746 -1356.6909 -538.9229 -258.0271 31.1644 2.7943 -19.7043 -6.7794 0.1940 -0.1444 -308.7483 -255.7488 -145.6131 0.7649 0.5161 -4.5235 0 -425.9935884 4.007E-9 7.591E-5 -4.9063792,3.1458695,1.7605097,3.6945953,-0.2217874,-0.1913317 C01 [X(C9H14O1)] -1.6436465 0.467236 -0.1022454 @ -0.000177445 0.000099572 -0.000028028 0.000154109 -0.000154258 -0.000161269 -0.000136397 0.000060907 -0.000057356 0.000122773 -0.000301023 -0.000088658 -0.000084121 0.000019689 0.000035757 -0.000067374 0.000029069 0.000090122 -0.000023380 0.000027209 0.000078124 0.000010685 -0.000124629 0.000044528 -0.000123014 0.000066330 -0.000005024 0.000227426 0.000074399 0.000005861 0.000006336 0.000050871 0.000033405 -0.000039723 -0.000013618 0.000031000 -0.000016930 0.000092851 0.000001556 -0.000032759 0.000060718 -0.000001451 -0.000010451 0.000011720 0.000022454 -0.000000421 -0.000009354 0.000011949 0.000018633 0.000012693 0.000010153 0.000039860 0.000023277 -0.000029953 0.000033238 0.000003100 0.000027718 0.000018509 -0.000025368 -0.000018596 0.000058084 -0.000020461 -0.000013578 0.000031525 0.000032617 0.000006167 0.000019787 -0.000018103 -0.000008902 -0.000028949 0.000001792 0.000014023 124.09570000000001 AuxInfo=1/0/N:9,6,7,10,5,3,4,8,2,1/E:(2,3)/CRV:4.3,5.3,8.3,10.1/rA:24O1CCCC3CCC3CC3HHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s2;s1s4;s4;s5s8;s3;s3;s4;s5;s6;s6;s6;s7;s7;s7;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000114507 EM64L-G09RevD.01 4-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 124.09570000000001 0 1 AuxInfo=1/0/N:9,6,7,10,5,3,4,8,2,1/E:(2,3)/CRV:4.3,5.3,8.3,10.1/rA:24O1CCCC3CCC3CC3HHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s2;s1s4;s4;s5s8;s3;s3;s4;s5;s6;s6;s6;s7;s7;s7;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13214.inp" -scrdir="/scratch/" chk=000114507-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 000114507 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 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 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 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 (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| 0.000348 0.000088 0.015667 0.004218 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.896019e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 540.0804320805 128 296 128 38 38 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 24 24 24 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 0 124.09570000000001 AuxInfo=1/0/N:9,6,7,10,5,3,4,8,2,1/E:(2,3)/CRV:4.3,5.3,8.3,10.1/rA:24O1CCCC3CCC3CC3HHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s2;s1s4;s4;s5s8;s3;s3;s4;s5;s6;s6;s6;s7;s7;s7;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.292828 0.000000 3.684151 1.556629 0.000000 2.464596 2.610228 1.550093 0.000000 3.640990 1.522937 2.516151 2.925053 0.000000 5.564569 1.553566 2.540202 3.938974 2.508253 0.000000 5.083626 1.561029 2.573407 3.255638 2.502343 2.531831 0.000000 1.268469 3.026665 2.540202 1.541033 2.500884 4.340278 3.863230 0.000000 2.862430 3.976502 2.570078 1.541565 4.385523 5.096520 4.623363 2.554715 0.000000 2.397435 2.556589 2.864711 2.576313 1.365834 3.707664 3.469629 1.484705 3.885875 0.000000 3.809879 2.179717 1.109426 2.170104 2.869247 2.638942 3.508295 2.817563 2.788698 3.111774 0.000000 4.566868 2.190680 1.107892 2.182653 3.467803 2.868743 2.724272 3.496295 2.787134 3.928892 1.779763 0.000000 2.958416 2.847074 2.173983 1.113195 3.216215 4.317396 2.918459 2.123114 2.164302 2.974830 3.082535 2.515128 0.000000 4.528870 2.239228 3.506893 4.023245 1.101274 2.711166 2.952884 3.493564 5.485692 2.133873 3.776448 4.379465 4.238678 0.000000 5.501016 2.207911 2.805995 4.167262 2.759586 1.105384 3.509311 4.381873 5.174035 3.752665 2.449512 3.290783 4.784390 2.947199 0.000000 6.228476 2.197024 2.770381 4.283432 3.474495 1.106068 2.797745 5.003336 5.248794 4.607376 2.902275 2.656131 4.602747 3.770048 1.789503 0.000000 6.240507 2.210125 3.516384 4.791132 2.786482 1.106361 2.756302 5.019191 6.067608 4.121903 3.695062 3.856157 5.034681 2.550473 1.790822 1.788364 0.000000 4.635958 2.221040 2.823837 2.946681 2.796328 3.511524 1.104181 3.535055 4.292260 3.376858 3.879358 3.010859 2.279998 3.387187 4.386080 3.804399 3.794313 0.000000 5.757323 2.212250 3.538287 4.217952 2.733698 2.797140 1.105794 4.560459 5.654763 3.848391 4.358473 3.769825 3.868654 2.757990 3.802182 3.189530 2.563713 1.784539 0.000000 5.846697 2.199855 2.843734 3.713278 3.467881 2.747962 1.106201 4.633952 4.853600 4.435061 3.758052 2.546652 3.362802 3.926215 3.785915 2.555226 3.050857 1.792877 1.788975 0.000000 3.096161 4.267681 2.800458 2.191996 4.628552 5.144910 5.202917 2.889551 1.105782 4.121237 2.562344 3.092169 3.092837 5.692671 4.992886 5.303276 6.174885 5.055987 6.206040 5.426343 0.000000 2.578532 4.790053 3.524802 2.188583 4.958758 6.030073 5.330654 2.736689 1.102527 4.205986 3.772935 3.818862 2.541025 6.042542 6.108419 6.264980 6.944273 4.816624 6.313674 5.656259 1.780496 0.000000 3.920299 4.308873 2.862518 2.191492 5.021552 5.335167 4.725218 3.510132 1.105168 4.739427 3.205876 2.630845 2.479010 6.109826 5.532128 5.264356 6.328583 4.407575 5.816068 4.709382 1.791181 1.797377 0.000000 2.617124 3.556084 3.948754 3.552800 2.153662 4.562996 4.387376 2.197034 4.735048 1.097040 4.090161 5.022359 3.902039 2.480576 4.507563 5.542875 4.821731 4.248573 4.586085 5.412169 4.911284 4.882683 5.668303 0.000000 C9H14O 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 0 124.09570000000001 AuxInfo=1/0/N:9,6,7,10,5,3,4,8,2,1/E:(2,3)/CRV:4.3,5.3,8.3,10.1/rA:24O1CCCC3CCC3CC3HHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s2;s1s4;s4;s5s8;s3;s3;s4;s5;s6;s6;s6;s7;s7;s7;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.1313061 0.9998814 0.8163175 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= 3916 NPrTT= 19558 LenC2= 3811 LenP2D= 13713. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.53D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 127 127 127 127 127 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -425.733846832002 -425.824528734272 -0.090681902270 -425.886099135210 -0.061570400938 -425.381621716031 0.504477419179 -425.946875168344 -0.565253452313 -425.990400416445 -0.043525248101 -425.993487713404 -0.003087296958 -425.993600081442 -0.000112368039 -425.993611825504 -0.000011744062 -425.993582354614 0.000029470889 -425.993582182351 0.000000172263 -425.993582512959 -0.000000330608 -425.993582592391 -0.000000079431 -425.993582602194 -0.000000009803 -425.993582602291 -0.000000000097 -425.993582602327 -0.000000000036 -425.993582602334 -0.000000000007 -425.993582602 17 4.237280911690e+02 -2.070657744609e+03 6.808556387576e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227678. IVT= 69502 IEndB= 69502 NGot= 939524096 MDV= 905369699 LenX= 905369699 LenY= 905352874 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= 8256 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35181546. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 4.56D-15 1.33D-09 XBig12= 2.59D+02 1.34D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 4.56D-15 1.33D-09 XBig12= 1.27D+02 2.04D+00. 72 vectors produced by pass 2 Test12= 4.56D-15 1.33D-09 XBig12= 2.60D-01 5.70D-02. 72 vectors produced by pass 3 Test12= 4.56D-15 1.33D-09 XBig12= 6.24D-05 8.05D-04. 32 vectors produced by pass 4 Test12= 4.56D-15 1.33D-09 XBig12= 4.06D-09 6.92D-06. 3 vectors produced by pass 5 Test12= 4.56D-15 1.33D-09 XBig12= 1.92D-13 4.54D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 323 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 124.971 2.254 91.866 -0.535 -1.203 73.470 247.337 16.867 146.272 -3.170 -3.948 118.836 (Enter /mnt/data/applications/G09/g09/l716.exe) PT782.700S Wed Oct 4 04:31:11 2017 -18.74568 -9.97846 -9.93233 -9.92723 -9.91114 -9.91058 -9.90245 -9.89749 -9.89573 -9.88030 -0.93770 -0.77963 -0.71136 -0.69753 -0.62835 -0.61709 -0.58942 -0.54643 -0.50739 -0.45377 -0.43322 -0.42232 -0.39739 -0.39285 -0.37687 -0.36533 -0.35495 -0.34989 -0.33618 -0.33521 -0.32774 -0.31884 -0.31289 -0.29144 -0.28374 -0.27728 -0.24012 -0.19129 -0.09116 0.01306 0.07332 0.08960 0.09795 0.10712 0.11619 0.12195 0.12956 0.13574 0.14432 0.15099 0.15736 0.16858 0.17204 0.17951 0.18446 0.18956 0.20240 0.20599 0.21562 0.21852 0.23206 0.23785 0.24774 0.27261 0.28480 0.30377 0.30983 0.31045 0.32348 0.33959 0.35770 0.35918 0.36900 0.37389 0.38727 0.40133 0.41373 0.41837 0.43481 0.44962 0.45949 0.48392 0.50406 0.50852 0.51455 0.53383 0.58969 0.62262 0.65025 0.67301 0.69607 0.75157 0.78973 0.80922 0.83295 0.88657 0.89236 0.93560 0.94635 0.95309 0.96580 1.01041 1.03220 1.05153 1.07329 1.10508 1.11153 1.11638 1.14486 1.17599 1.17959 1.23242 1.26182 1.28271 1.31335 1.37909 1.47843 1.68475 22.37204 22.52936 22.54627 22.59721 22.62638 22.64247 22.67284 22.68273 22.72003 41.55929 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 O C C C C C C C C C H H H H H H H H H H H H H H -0.228159 0.258693 -0.464211 -0.162587 -0.142233 -0.732804 -0.719171 0.158555 -0.729756 -0.342721 0.211815 0.202844 0.232883 0.221786 0.225493 0.218509 0.210901 0.226603 0.217140 0.217945 0.213767 0.251032 0.208777 0.244897 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O C C C C C C C C C -0.228159 0.258693 -0.049551 0.070296 0.079553 -0.077901 -0.057482 0.158555 -0.056180 -0.097824 0.00000 -1.62701035e+00 -5.20244022e-01 1.11650726e-01 1.24971381e+02 2.25428504e+00 9.18657505e+01 -5.34512299e-01 -1.20294296e+00 7.34700730e+01 -15.3856 -0.0012 -0.0011 -0.0007 12.6314 15.9004 58.0343 128.7883 175.8260 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 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 57.9042 128.7844 175.8218 196.6698 222.5642 241.8551 262.9795 301.9634 306.7356 328.7473 365.0514 422.5431 462.2712 470.4108 530.2441 643.0186 691.8210 729.6384 783.1881 819.9385 886.4449 904.7525 921.9921 935.7582 977.8700 994.6024 1006.0730 1038.1640 1063.7450 1111.7731 1122.8141 1161.5917 1179.6291 1217.1448 1236.0676 1266.5989 1279.4547 1317.3143 1340.5612 1368.8106 1373.7898 1388.2441 1396.3657 1456.5282 1464.8146 1466.9455 1470.7550 1478.6035 1479.8828 1487.9586 1580.7734 1627.5330 2941.7453 2969.5783 2971.9164 2976.4096 2985.9026 3029.6602 3066.9733 3071.5195 3074.3640 3076.9209 3080.6718 3083.0692 3101.5252 3140.7940 4.4786 2.5337 1.2488 1.5045 1.3463 1.2198 1.9221 2.7737 2.7926 2.6316 2.5335 3.0104 3.1591 2.6992 4.3357 4.1880 3.2395 2.6844 2.8687 1.6773 1.7901 2.0255 1.5588 1.5489 1.6458 1.2433 1.3492 1.5524 2.1833 1.8099 1.5710 2.1750 2.4608 1.7810 1.8099 1.3889 2.1373 1.5332 1.7671 1.6440 1.2018 1.2099 1.2552 1.0699 1.0501 1.0513 1.0573 1.0569 1.0594 1.0664 9.6256 7.3386 1.0798 1.0520 1.0402 1.0376 1.0365 1.1021 1.0999 1.0991 1.1000 1.0998 1.0912 1.0959 1.0989 1.0959 0.0088 0.0248 0.0227 0.0343 0.0393 0.0420 0.0783 0.1490 0.1548 0.1676 0.1989 0.3167 0.3977 0.3519 0.7182 1.0202 0.9135 0.8420 1.0367 0.6644 0.8288 0.9769 0.7807 0.7991 0.9272 0.7246 0.8046 0.9858 1.4556 1.3180 1.1669 1.7291 2.0175 1.5545 1.6292 1.3128 2.0614 1.5676 1.8711 1.8149 1.3363 1.3738 1.4419 1.3373 1.3275 1.3329 1.3475 1.3614 1.3670 1.3911 14.1715 11.4531 5.5054 5.4659 5.4130 5.4160 5.4446 5.9604 6.0958 6.1096 6.1256 6.1347 6.1018 6.1375 6.2280 6.3694 3.0421 0.0792 0.5549 0.8513 0.1339 0.1171 1.5809 1.1660 3.3606 1.1127 3.1478 4.8172 0.3753 1.1984 2.0404 1.5395 1.8733 3.9734 2.4907 42.1191 8.5847 3.5471 1.6030 3.2650 6.1733 2.3179 0.7929 0.3405 12.1894 8.1636 26.2978 3.1051 4.9253 27.5294 12.2868 7.1372 0.7057 8.7885 3.7177 10.1623 19.7137 25.5411 5.5113 4.1226 2.9972 2.5620 19.5018 9.0037 6.1099 22.4149 126.5651 82.7812 8.5894 19.8978 47.6820 31.1130 35.7413 26.0443 2.1198 45.8090 21.4139 48.7392 21.1344 46.2022 15.6918 17.7334 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.01 0.34 0.00 0.00 -0.02 -0.02 -0.02 -0.02 -0.01 -0.04 -0.06 0.00 0.00 -0.18 -0.08 -0.10 0.10 0.12 0.14 0.05 -0.01 -0.01 0.07 0.00 0.02 -0.19 0.00 -0.02 -0.13 -0.05 -0.03 -0.03 -0.04 -0.01 -0.01 0.05 -0.14 -0.06 0.01 0.00 -0.31 -0.17 -0.22 0.04 -0.10 -0.09 0.25 -0.05 -0.06 0.09 0.17 0.27 -0.02 0.11 0.14 0.03 0.17 0.13 0.20 -0.06 0.11 -0.20 0.01 0.00 -0.21 0.03 -0.01 -0.26 0.02 -0.03 -0.19 0.00 0.02 -0.02 -0.01 -0.01 0.05 -0.01 -0.07 0.18 0.05 -0.01 0.03 0.01 -0.02 0.03 0.10 -0.02 -0.08 -0.17 0.09 0.01 0.01 0.00 0.01 0.02 0.03 -0.19 0.00 -0.01 0.03 -0.06 -0.24 0.16 -0.02 -0.03 0.35 0.21 -0.05 0.05 0.01 -0.02 0.03 0.22 -0.05 -0.05 0.10 -0.02 -0.10 0.07 -0.01 -0.20 -0.22 0.02 0.07 -0.11 0.19 -0.08 -0.30 0.14 0.00 -0.17 0.08 -0.21 0.09 0.06 -0.35 0.12 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