Gaussian 09 GINC-KIMIK2024 CBGUSER 000081739 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 176.12719999999996 0 1 AuxInfo=1/0/N:9,14,12,10,11,7,8,3,6,4,13,5,2,1/E:(4,5)(6,7)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.1/rA:28OO1CC3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s5;s5;s4;s7;s8;s10s11;s1s2;s13;s3;s3;s6;s6;s7;s8;s9;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7476.inp" -scrdir="/scratch/" chk=000081739.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000081739 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 12 12 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 12.0000000 12.0000000 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 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 14 6 13 13 4 6 15 16 5 9 7 8 17 18 10 19 11 20 21 22 12 23 12 24 25 14 26 27 28 1.4217 1.3676 1.2235 1.5149 1.5276 1.0968 1.0977 1.4817 1.3441 1.3816 1.3815 1.0959 1.0968 1.3949 1.0865 1.3949 1.0865 1.0851 1.0857 1.3947 1.0861 1.3949 1.0861 1.0861 1.4987 1.093 1.0929 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 4 6 6 15 3 3 5 4 4 7 1 1 1 3 3 17 5 5 10 5 5 11 4 4 21 7 7 12 8 8 12 10 10 11 1 1 2 13 13 13 26 26 27 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 13 6 15 16 15 16 16 5 9 9 7 8 8 3 17 18 17 18 18 10 19 19 11 20 20 21 22 22 12 23 23 12 24 24 11 25 25 2 14 14 26 27 28 27 28 28 115.8037 113.0715 109.2063 109.7868 109.3425 108.5274 106.706 118.8562 121.1209 119.9869 119.0103 119.0373 121.9524 109.6892 110.1896 108.9264 111.2737 108.6414 108.0614 119.0175 121.6107 119.3718 119.0218 121.7317 119.246 121.3437 121.6385 117.0176 120.0035 119.9994 119.997 120.0002 120.0041 119.9957 120.0046 120.003 119.9925 126.0528 109.8924 124.0548 109.7818 109.8106 109.3834 110.6457 108.5765 108.6109 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 6 6 6 6 15 15 16 16 4 4 4 15 15 15 16 16 16 3 3 9 9 3 3 5 5 4 4 8 8 4 4 7 7 5 5 19 19 5 5 20 20 7 7 23 23 8 8 24 24 1 1 1 2 2 2 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 13 6 6 6 13 13 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 3 17 18 2 14 5 9 5 9 5 9 1 17 18 1 17 18 1 17 18 7 8 7 8 21 22 21 22 10 19 10 19 11 20 11 20 12 23 12 23 12 24 12 24 11 25 11 25 10 25 10 25 26 27 28 26 27 28 -179.9981 57.1706 -61.2084 0.0062 179.9733 -62.8551 119.3275 59.1242 -118.6933 175.7929 -2.0246 -61.187 61.0004 179.8476 176.9101 -60.9025 57.9447 60.8732 -176.9394 -58.0922 -87.8339 92.1619 90.0089 -89.9953 -1.2 178.9368 -178.993 1.1438 -179.9863 0.0562 0.018 -179.9395 179.9975 0.2478 -0.0069 -179.7566 -0.0129 -179.9978 179.9455 -0.0393 -0.0093 -179.9457 179.7467 -0.1897 -0.0028 179.9965 179.982 -0.0186 0.0141 -179.9853 179.9505 -0.0489 60.663 -61.1961 179.7037 -119.3692 118.7718 -0.3284 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 168 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= 5883 LenP2D= 19960. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 9.96D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00175 0.00385 0.00445 0.00774 0.00817 0.01829 0.02019 0.02119 0.02151 0.02158 0.02162 0.02181 0.02198 0.02242 0.02264 0.02323 0.02799 0.03325 0.03973 0.04259 0.04880 0.05480 0.05522 0.07404 0.07441 0.09486 0.10990 0.13208 0.13374 0.15680 0.15900 0.15998 0.15999 0.16002 0.16008 0.16056 0.16082 0.16334 0.16540 0.20302 0.20836 0.22006 0.22072 0.22600 0.23874 0.24435 0.25157 0.25559 0.26424 0.29414 0.30887 0.32014 0.33648 0.33866 0.34082 0.34108 0.34361 0.34425 0.34494 0.34537 0.35102 0.35191 0.35268 0.35271 0.35296 0.35358 0.35483 0.36069 0.39542 0.42445 0.43501 0.46582 0.47823 0.48722 0.49224 0.51139 0.57446 0.95584 RFO step: Lambda=-3.31326878D-08. 1 2 0.00055778 0.00000030 0.00000021 0.00000002 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 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 2.81851 2.64426 2.36583 2.88566 2.90109 2.09560 2.08717 2.82773 2.57604 2.69022 2.69157 2.08672 2.08918 2.66828 2.07094 2.66476 2.07044 2.06987 2.07042 2.67085 2.07080 2.67395 2.07101 2.07036 2.86043 2.08540 2.08605 2.07740 2.02474 1.99551 1.92525 1.91174 1.86911 1.89899 1.85785 2.06393 2.09524 2.12398 2.11984 2.10826 2.05508 1.86642 1.89751 1.89194 1.96524 1.94867 1.89216 2.11456 2.09403 2.07426 2.11519 2.07958 2.08808 2.11631 2.13176 2.03502 2.09972 2.08888 2.09458 2.09963 2.08943 2.09403 2.08194 2.10060 2.10061 2.14680 1.92594 2.21045 1.92178 1.92225 1.91366 1.87244 1.91822 1.91515 3.10176 0.97548 -1.07804 0.01328 -3.13092 -1.07964 2.07213 1.02787 -2.10355 3.06727 -0.06415 -1.18432 0.89875 3.03208 2.96051 -1.23961 0.89372 0.95889 3.04196 -1.10789 -0.53894 2.59976 2.59230 -0.55218 -0.04118 3.08442 3.11095 -0.04664 -3.12128 -0.00755 0.02311 3.13685 3.12158 -0.04773 -0.02280 3.09107 -0.01021 3.13083 -3.12426 0.01678 0.00956 3.13620 -3.10418 0.02246 -0.00376 -3.13509 3.13839 0.00706 0.00408 3.13541 -3.12253 0.00880 1.00752 -1.05396 3.12013 -2.13680 2.08490 -0.02419 0.00004 -0.00007 0.00006 0.00001 -0.00003 0.00000 0.00001 0.00001 -0.00002 0.00003 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00008 0.00003 0.00003 -0.00009 0.00003 0.00002 0.00005 0.00001 0.00005 -0.00003 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00006 -0.00001 0.00000 0.00000 0.00010 0.00027 -0.00010 -0.00005 0.00006 -0.00010 -0.00011 0.00009 -0.00010 0.00001 -0.00004 0.00004 0.00000 0.00000 -0.00004 -0.00003 0.00023 -0.00016 -0.00001 0.00001 -0.00003 0.00002 -0.00002 0.00004 -0.00003 0.00000 0.00002 -0.00002 -0.00002 0.00002 0.00001 0.00003 0.00001 -0.00003 0.00000 0.00002 -0.00002 0.00002 0.00004 -0.00006 0.00001 -0.00001 -0.00006 0.00006 0.00001 0.00000 -0.00080 -0.00106 -0.00100 0.00013 0.00002 -0.00035 -0.00035 -0.00016 -0.00016 -0.00037 -0.00038 -0.00010 -0.00002 0.00002 -0.00019 -0.00011 -0.00007 -0.00005 0.00004 0.00007 0.00037 0.00043 0.00038 0.00043 -0.00002 -0.00008 -0.00002 -0.00008 0.00004 0.00007 -0.00001 0.00003 -0.00007 -0.00014 -0.00002 -0.00009 0.00005 0.00009 0.00002 0.00006 0.00001 0.00002 0.00007 0.00009 -0.00006 -0.00011 -0.00010 -0.00015 0.00004 0.00009 0.00002 0.00007 0.00004 -0.00003 0.00001 -0.00008 -0.00014 -0.00010 0.00009 -0.00011 0.00005 0.00000 -0.00006 -0.00001 0.00001 -0.00002 -0.00002 0.00002 -0.00003 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00004 0.00005 0.00003 -0.00004 0.00001 -0.00002 -0.00004 0.00000 0.00004 0.00003 -0.00002 0.00000 -0.00004 0.00000 -0.00002 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00003 -0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00005 -0.00007 0.00002 0.00000 -0.00002 -0.00002 0.00002 0.00000 -0.00036 -0.00038 -0.00037 -0.00001 0.00001 0.00010 0.00005 0.00006 0.00001 0.00008 0.00003 -0.00008 -0.00008 -0.00004 -0.00009 -0.00009 -0.00005 -0.00005 -0.00005 -0.00001 -0.00004 -0.00004 0.00001 0.00001 0.00020 -0.00014 0.00015 -0.00019 -0.00010 -0.00009 -0.00010 -0.00009 0.00010 0.00015 0.00010 0.00015 0.00004 0.00002 0.00003 0.00001 -0.00005 -0.00003 -0.00009 -0.00007 0.00001 0.00003 0.00003 0.00005 -0.00001 -0.00002 -0.00003 -0.00005 -0.00015 -0.00014 -0.00013 -0.00013 -0.00012 -0.00011 0.00013 -0.00019 0.00008 0.00003 -0.00015 0.00002 0.00003 0.00003 -0.00001 0.00007 -0.00005 -0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00006 -0.00001 0.00000 -0.00001 0.00011 0.00023 -0.00005 -0.00001 0.00002 -0.00009 -0.00013 0.00005 -0.00010 0.00006 -0.00002 0.00002 -0.00001 -0.00004 -0.00004 -0.00005 0.00027 -0.00014 -0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00007 -0.00006 -0.00003 0.00005 -0.00003 -0.00002 0.00001 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00004 0.00008 -0.00013 0.00002 -0.00001 -0.00007 0.00004 0.00002 0.00001 -0.00116 -0.00144 -0.00138 0.00011 0.00002 -0.00025 -0.00030 -0.00010 -0.00015 -0.00029 -0.00035 -0.00018 -0.00010 -0.00002 -0.00029 -0.00020 -0.00013 -0.00010 -0.00001 0.00006 0.00033 0.00038 0.00039 0.00043 0.00019 -0.00022 0.00013 -0.00027 -0.00006 -0.00002 -0.00010 -0.00006 0.00003 0.00001 0.00008 0.00006 0.00009 0.00011 0.00005 0.00007 -0.00004 0.00000 -0.00002 0.00002 -0.00005 -0.00009 -0.00007 -0.00011 0.00002 0.00006 -0.00001 0.00002 -0.00012 -0.00017 -0.00012 -0.00021 -0.00026 -0.00021 2.81864 2.64407 2.36590 2.88568 2.90094 2.09563 2.08720 2.82776 2.57603 2.69029 2.69152 2.08672 2.08919 2.66826 2.07092 2.66478 2.07044 2.06987 2.07043 2.67085 2.07079 2.67393 2.07102 2.07036 2.86049 2.08540 2.08605 2.07739 2.02485 1.99574 1.92520 1.91173 1.86913 1.89891 1.85772 2.06397 2.09513 2.12403 2.11982 2.10828 2.05508 1.86638 1.89747 1.89189 1.96550 1.94853 1.89214 2.11457 2.09400 2.07428 2.11518 2.07965 2.08802 2.11628 2.13181 2.03499 2.09971 2.08889 2.09459 2.09966 2.08943 2.09400 2.08194 2.10061 2.10059 2.14684 1.92602 2.21032 1.92181 1.92224 1.91358 1.87248 1.91824 1.91515 3.10059 0.97404 -1.07942 0.01339 -3.13090 -1.07989 2.07182 1.02778 -2.10370 3.06697 -0.06450 -1.18450 0.89865 3.03206 2.96022 -1.23981 0.89359 0.95879 3.04195 -1.10784 -0.53861 2.60014 2.59269 -0.55174 -0.04099 3.08420 3.11108 -0.04692 -3.12134 -0.00757 0.02301 3.13679 3.12161 -0.04772 -0.02272 3.09113 -0.01012 3.13094 -3.12420 0.01685 0.00952 3.13620 -3.10420 0.02248 -0.00381 -3.13517 3.13832 0.00696 0.00410 3.13547 -3.12254 0.00883 1.00740 -1.05413 3.12001 -2.13701 2.08464 -0.02440 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000012 0.002645 0.000558 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.243770e-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 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 14 6 13 13 4 6 15 16 5 9 7 8 17 18 10 19 11 20 21 22 12 23 12 24 25 14 26 27 28 1.4915 1.3993 1.2519 1.527 1.5352 1.1089 1.1045 1.4964 1.3632 1.4236 1.4243 1.1042 1.1055 1.412 1.0959 1.4101 1.0956 1.0953 1.0956 1.4134 1.0958 1.415 1.0959 1.0956 1.5137 1.1035 1.1039 1.0993 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 4 4 4 6 6 15 3 3 5 4 4 7 1 1 1 3 3 17 5 5 10 5 5 11 4 4 21 7 7 12 8 8 12 10 10 11 1 1 2 13 13 13 26 26 27 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 13 6 15 16 15 16 16 5 9 9 7 8 8 3 17 18 17 18 18 10 19 19 11 20 20 21 22 22 12 23 23 12 24 24 11 25 25 2 14 14 26 27 28 27 28 28 116.009 114.3341 110.3087 109.5347 107.0923 108.8042 106.4467 118.2543 120.0482 121.6948 121.4579 120.7944 117.7475 106.938 108.7193 108.4003 112.5997 111.6506 108.4126 121.1554 119.9793 118.8464 121.1916 119.1514 119.6381 121.2555 122.1406 116.598 120.3052 119.684 120.0108 120.3002 119.7155 119.9788 119.2863 120.3552 120.3558 123.0025 110.348 126.6493 110.1101 110.1367 109.6445 107.2828 109.906 109.7299 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 6 6 6 6 15 15 16 16 4 4 4 15 15 15 16 16 16 3 3 9 9 3 3 5 5 4 4 8 8 4 4 7 7 5 5 19 19 5 5 20 20 7 7 23 23 8 8 24 24 1 1 1 2 2 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 6 6 6 13 13 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 3 17 18 2 14 5 9 5 9 5 9 1 17 18 1 17 18 1 17 18 7 8 7 8 21 22 21 22 10 19 10 19 11 20 11 20 12 23 12 23 12 24 12 24 11 25 11 25 10 25 10 25 26 27 28 26 27 177.7175 55.8908 -61.7672 0.7609 -179.3886 -61.8588 118.7241 58.8927 -120.5244 175.7414 -3.6758 -67.8564 51.4947 173.7254 169.6245 -71.0244 51.2063 54.9406 174.2916 -63.4777 -30.879 148.9554 148.528 -31.6375 -2.3594 176.7242 178.244 -2.6724 -178.8365 -0.4325 1.3243 179.7282 178.8533 -2.7349 -1.3063 177.1055 -0.585 179.3832 -179.0066 0.9615 0.548 179.6913 -177.8562 1.2871 -0.2152 -179.6272 179.8167 0.4047 0.2335 179.6455 -178.9076 0.5044 57.7267 -60.3875 178.7704 -122.4296 119.4562 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.12719999999996 AuxInfo=1/0/N:9,14,12,10,11,7,8,3,6,4,13,5,2,1/E:(4,5)(6,7)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.1/rA:28OO1CC3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s5;s5;s4;s7;s8;s10s11;s1s2;s13;s3;s3;s6;s6;s7;s8;s9;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.310138 0.000000 2.412063 4.227306 0.000000 2.949072 4.935763 1.514865 0.000000 3.682163 5.213661 2.580114 1.481748 0.000000 1.421680 2.722051 1.527577 2.538106 3.161655 0.000000 4.932339 6.335480 3.377891 2.467830 1.381637 4.162650 0.000000 3.604516 4.752323 3.413780 2.468023 1.381463 3.418248 2.416106 0.000000 3.590145 5.800734 2.491257 1.344150 2.448105 3.573441 3.284593 3.284736 0.000000 5.898187 6.977051 4.626007 3.746944 2.392589 5.153412 1.394921 2.789780 4.539991 0.000000 4.842820 5.578976 4.652158 3.747019 2.392442 4.573117 2.789757 1.394865 4.540104 2.415904 0.000000 5.860984 6.646302 5.149308 4.244279 2.762531 5.324499 2.415899 2.416021 5.051992 1.394669 1.394913 0.000000 1.367552 1.223530 3.679016 4.222912 4.705838 2.363043 5.957847 4.301356 4.884755 6.740935 5.333463 6.474233 0.000000 2.347574 2.407674 4.743973 5.027230 5.576284 3.669279 6.921599 5.035522 5.359047 7.698976 6.059939 7.326812 1.498717 0.000000 3.353400 4.827921 1.096783 2.142640 2.844212 2.155522 3.202066 3.859237 3.185624 4.407957 4.906002 5.131949 4.500155 5.699920 0.000000 2.658290 4.627206 1.097684 2.150707 3.491819 2.145702 4.269427 4.336746 2.584146 5.588824 5.640313 6.166559 3.947724 4.829870 1.760683 0.000000 2.073103 2.669018 2.179320 2.819566 2.889533 1.095948 3.801459 2.900623 4.035385 4.550987 3.830539 4.563168 2.633956 4.014769 2.514596 3.069233 0.000000 2.058084 2.707061 2.146532 3.468314 4.152254 1.096813 5.005152 4.466602 4.448161 5.986888 5.544389 6.219874 2.644167 4.010610 2.456312 2.445256 1.774672 0.000000 5.383626 6.925392 3.421692 2.695326 2.159437 4.496817 1.086535 3.404964 3.354013 2.147818 3.876244 3.396235 6.524202 7.524245 3.022852 4.152357 4.316624 5.209107 0.000000 2.964513 4.084777 3.488632 2.697787 2.160470 3.191766 3.405718 1.086464 3.354708 3.876170 2.146357 3.395455 3.504147 4.050386 4.177231 4.278590 2.809584 4.252040 4.311017 0.000000 3.713287 6.014643 2.716948 2.121660 3.449963 3.823806 4.255790 4.265258 1.085067 5.564231 5.571473 6.117541 5.023505 5.383710 3.457438 2.344332 4.523378 4.524286 4.169593 4.187693 0.000000 4.403278 6.543013 3.493551 2.125199 2.678505 4.485899 3.365034 3.351743 1.085691 4.439243 4.429245 4.883997 5.606052 5.934078 4.112023 3.668979 4.796883 5.432374 3.517262 3.493322 1.851050 0.000000 6.890796 7.940174 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4.691202 4.559009 4.180746 7.856765 4.750603 5.191720 6.023199 9.332426 6.930388 8.962366 1.797604 0.000000 3.284279 2.546929 5.695152 6.028129 6.457153 4.479700 7.781414 5.787407 6.424676 8.454502 6.665066 7.963425 2.128457 1.093692 6.590203 5.823902 4.686570 4.695008 8.437272 4.790279 6.476172 6.973145 9.511833 6.508402 8.725494 1.775521 1.775794 0.000000 1.1355502 0.3961381 0.3436315 -9.90857 -9.90658 -9.90325 -9.90263 -9.90188 -9.90161 -9.90032 -9.89915 -9.88392 -1.03134 -0.95082 -0.79579 -0.74838 -0.70987 -0.68264 -0.67661 -0.65395 -0.58827 -0.55677 -0.55156 -0.51959 -0.49837 -0.45662 -0.44627 -0.44096 -0.41856 -0.41297 -0.40902 -0.40414 -0.39329 -0.37970 -0.37121 -0.36905 -0.35165 -0.34428 -0.33117 -0.32903 -0.32169 -0.30792 -0.29481 -0.28588 -0.25939 -0.23205 -0.22706 -0.22666 -0.22244 -0.03851 -0.03647 -0.03267 -0.01735 0.06994 0.09380 0.10113 0.10350 0.10741 0.11715 0.13041 0.13517 0.13850 0.14320 0.14564 0.15104 0.15841 0.16583 0.17479 0.17994 0.18760 0.19355 0.19872 0.20777 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5.8696 -3.5037 16.6379 -8.3320 13.1517 1.1900 -6.4153 7.7709 -13.0743 -2898.8823 -938.6248 -443.2120 83.3455 -142.5311 58.2841 9.5336 28.0037 -2.4878 -671.0950 -605.0712 -230.6885 51.0632 -9.7259 -1.6023 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 0 176.12719999999996 AuxInfo=1/0/N:9,14,12,10,11,7,8,3,6,4,13,5,2,1/E:(4,5)(6,7)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.1/rA:28OO1CC3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s5;s5;s4;s7;s8;s10s11;s1s2;s13;s3;s3;s6;s6;s7;s8;s9;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.331030 0.000000 2.432184 4.251067 0.000000 3.038017 4.971733 1.527024 0.000000 3.827885 5.261005 2.595052 1.496371 0.000000 1.491491 2.750651 1.535190 2.573044 3.190621 0.000000 4.504885 5.506738 3.042150 2.547390 1.423604 3.465095 0.000000 4.537205 5.846586 3.849608 2.539703 1.424318 4.256866 2.437907 0.000000 3.628136 5.810656 2.504938 1.363184 2.498164 3.607429 3.736005 3.013284 0.000000 5.633594 6.289297 4.432286 3.845498 2.469874 4.655916 1.411990 2.817869 4.922846 0.000000 5.658028 6.588059 5.020202 3.839061 2.469321 5.271092 2.818074 1.410132 4.397591 2.440565 0.000000 6.140777 6.797236 5.264464 4.357993 2.861723 5.446504 2.450573 2.450325 5.197504 1.413352 1.414995 0.000000 1.399282 1.251943 3.734105 4.316766 4.847406 2.452122 5.397652 5.373250 4.928180 6.333688 6.311526 6.751419 0.000000 2.392108 2.474049 4.807100 5.156579 5.784013 3.777580 6.567450 6.060741 5.425390 7.483850 7.041462 7.704759 1.513674 0.000000 3.377056 4.853928 1.108945 2.176474 2.875477 2.141799 2.830083 4.277473 3.232953 4.191605 5.277879 5.251767 4.562060 5.767914 0.000000 2.612296 4.641786 1.104483 2.163236 3.513081 2.160970 4.090275 4.665268 2.583648 5.494290 5.933767 6.288124 3.956728 4.823214 1.772905 0.000000 2.121565 2.666633 2.208867 2.812592 2.870231 1.104247 2.906682 3.822848 4.017345 3.883509 4.609090 4.643233 2.692441 4.089364 2.585241 3.100871 0.000000 2.118433 2.732887 2.198048 3.528559 4.167370 1.105549 4.201794 5.309884 4.529929 5.351666 6.259051 6.285594 2.730612 4.115928 2.441930 2.544669 1.792427 0.000000 4.501296 5.457009 2.734391 2.771514 2.187871 3.213697 1.095895 3.438449 4.036701 2.165138 3.913738 3.434505 5.434669 6.727024 2.161002 3.742601 2.809898 3.708598 0.000000 4.513832 6.004736 4.150907 2.744352 2.179316 4.572637 3.432143 1.095632 2.749604 3.913024 2.171851 3.439672 5.340190 5.763564 4.785613 4.775115 4.309541 5.671935 4.348566 0.000000 3.663401 5.976349 2.723922 2.146498 3.502403 3.832849 4.650819 4.084469 1.095328 5.916048 5.480007 6.269610 4.987266 5.339106 3.503765 2.332849 4.490876 4.603742 4.778684 3.734409 0.000000 4.498385 6.594937 3.521940 2.155869 2.754461 4.550968 4.070432 2.780424 1.095621 5.044254 4.072719 5.052908 5.702161 6.069200 4.167880 3.677033 4.801714 5.533255 4.579659 2.290607 1.864064 0.000000 6.348222 6.772813 5.074374 4.720018 3.457229 5.223732 2.174169 3.913666 5.863074 1.095818 3.436182 2.178913 6.979556 8.229795 4.638064 6.138108 4.416368 5.746800 2.483450 5.008779 6.808494 6.049417 0.000000 6.380969 7.251365 5.969344 4.711549 3.457103 6.172814 3.913902 2.172934 5.068310 3.435754 1.095934 2.180144 6.935329 7.493900 6.310979 6.827548 5.514426 7.191310 5.009618 2.495282 6.126907 4.568253 4.345304 0.000000 7.131894 7.590562 6.330949 5.453575 3.957311 6.438469 3.444495 3.443996 6.269279 2.182414 2.183901 1.095589 7.639396 8.579287 6.269818 7.368036 5.566775 7.232890 4.337700 4.344787 7.348293 6.061356 2.515117 2.516304 0.000000 2.646884 3.189176 4.877991 4.891966 5.440086 4.061068 6.389868 5.488048 4.996675 7.248116 6.464805 7.289531 2.158166 1.103547 5.912724 4.948189 4.280829 4.646763 6.713692 5.041081 4.993250 5.473719 8.092719 6.800869 8.153127 0.000000 2.667820 3.175187 4.928881 5.398750 6.265527 4.082681 7.103418 6.648672 5.501146 8.147885 7.752654 8.447382 2.158763 1.103891 5.901774 4.693865 4.642905 4.297208 7.167432 6.292039 5.193359 6.208404 8.900883 8.241095 9.379267 1.777699 0.000000 3.335434 2.630845 5.765935 6.145534 6.641918 4.590647 7.331458 6.849549 6.480327 8.135779 7.702545 8.313400 2.149072 1.099312 6.668747 5.838433 4.759825 4.809070 7.499261 6.581711 6.432771 7.090414 8.826805 8.095209 9.110526 1.803441 1.801776 0.000000 1.0468377 0.3631356 0.3382935 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= 167 167 167 167 167 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 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= 5857 LenP2D= 19715. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 9.94D-04 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= 167 167 167 167 167 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -614.990949188237 -615.012820678421 -0.021871490184 -615.176741419265 -0.163920740844 -614.693970631676 0.482770787589 -615.244754574471 -0.550783942796 -615.287266023011 -0.042511448539 -615.288226222085 -0.000960199074 -615.288256441820 -0.000030219735 -615.288260778111 -0.000004336291 -615.288173956044 0.000086822067 -615.288174156550 -0.000000200507 -615.288174221559 -0.000000065009 -615.288174430700 -0.000000209141 -615.288174445026 -0.000000014326 -615.288174446727 -0.000000001701 -615.288174446830 -0.000000000103 -615.288174446837 -0.000000000007 -615.288174447 17 6.131376714479e+02 -3.128281702615e+03 1.052800586805e+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= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 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. 3.28632263e-01 -5.07791346e-01 2.73600563e-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 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001460167 -0.009033745 0.021417836 0.001355962 0.021154883 -0.038937246 -0.001533364 0.000748362 0.007929563 -0.004138458 -0.008223019 -0.002290470 -0.025547194 -0.024739263 -0.000440724 0.018934315 -0.009858815 -0.031427580 0.019327424 -0.002748750 -0.011241174 -0.004850532 0.021564553 0.008221816 -0.000426085 -0.006044888 0.007292027 0.012161966 -0.001823485 -0.005815543 -0.002008714 0.012202048 0.005043983 0.008843461 0.010622726 -0.000703046 -0.015021272 -0.003669984 0.035082619 -0.005322770 0.005138135 0.001922294 0.002013078 0.002313325 -0.008282061 -0.002235469 -0.004616123 0.001878739 0.002692768 0.005560908 -0.001758617 -0.003599283 0.001448864 -0.006871994 -0.001156215 -0.006351296 -0.000989779 -0.005821010 -0.002575817 0.002154809 -0.005198186 -0.005914234 0.001445698 0.004374855 0.000605478 0.005336071 0.006253800 -0.000829147 -0.002711440 -0.001228290 0.006148287 0.002533788 0.004473136 0.005051065 -0.000442353 0.002658070 -0.003225798 0.007230610 -0.000881073 -0.006277366 0.005270765 -0.002660751 0.003373096 -0.000848590 0.038937246 0.010530892 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -615.305180895069 -615.305215442868 -0.000034547799 -615.305215625393 -0.000000182525 -615.305215580731 0.000000044661 -615.305215702120 -0.000000121389 -615.305215705235 -0.000000003114 -615.305215705484 -0.000000000249 -615.305215705508 -0.000000000024 -615.305215705505 0.000000000003 -615.305215706 9 6.121987989652e+02 -3.091233319752e+03 1.034928226510e+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= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.799819 -18.756058 -10.026049 -9.954342 -9.920368 -9.919980 -9.911641 -9.910120 -9.909631 -9.909443 -9.909268 -9.907523 -9.905400 -9.892247 -1.001997 -0.924881 -0.784514 -0.743139 -0.701060 -0.678450 -0.672032 -0.652056 -0.582995 -0.557168 -0.544202 -0.509718 -0.494896 -0.457568 -0.436906 -0.435091 -0.414931 -0.410876 -0.401581 -0.398397 -0.391732 -0.377944 -0.366553 -0.360476 -0.350260 -0.339765 -0.331311 -0.327516 -0.319282 -0.303594 -0.296855 -0.292203 -0.255302 -0.252322 -0.229504 -0.222359 -0.204516 -0.063105 -0.042281 -0.040094 0.001647 0.055646 0.082274 0.093790 0.101772 0.107849 0.111101 0.122958 0.126460 0.136783 0.137519 0.140681 0.144001 0.158899 0.165979 0.169524 0.173005 0.183364 0.189472 0.195324 0.204276 0.216904 0.219738 0.238344 0.245240 0.245885 0.249694 0.262014 0.273275 0.277852 0.288247 0.291591 0.301595 0.320081 0.329147 0.336505 0.341408 0.351150 0.363001 0.369035 0.374154 0.380381 0.385329 0.390794 0.398683 0.401855 0.410699 0.426610 0.433574 0.447552 0.467807 0.472275 0.495011 0.499307 0.505290 0.520748 0.543468 0.563349 0.582353 0.586053 0.612456 0.620823 0.636868 0.655104 0.665529 0.677744 0.697482 0.707329 0.757709 0.796596 0.834777 0.847820 0.869635 0.882707 0.909199 0.915191 0.923478 0.946887 0.959552 0.986288 0.996434 1.034729 1.053683 1.062771 1.095223 1.111996 1.116167 1.123774 1.140318 1.172399 1.180725 1.191758 1.239246 1.274544 1.292951 1.325939 1.390061 1.492816 1.636572 1.710889 22.305196 22.374445 22.486836 22.533468 22.552596 22.594763 22.608668 22.643843 22.662370 22.678371 22.708546 22.773822 41.506232 41.523849 29.115884 29.117336 15.958230 15.959060 15.954981 15.955725 15.956013 15.955572 15.955319 15.955080 15.956212 15.954631 15.954926 15.955161 2.485935 2.814076 1.480021 1.500765 1.572095 1.584606 1.564417 1.589091 1.567483 1.484795 1.485221 1.703194 1.223996 1.153342 1.507077 1.213333 1.412394 1.300420 1.452297 1.283012 1.391977 1.214452 1.421474 1.262020 1.357630 1.359465 1.410547 1.003705 1.507353 1.511425 1.725512 1.670473 1.321261 2.077123 1.146960 2.428444 1.207877 1.353171 1.744223 1.882017 1.476164 2.071379 1.264369 1.441193 1.432885 1.200738 1.188753 1.123778 1.167316 1.241859 1.153916 1.255947 1.171646 1.221837 1.143085 1.124970 1.675511 1.263070 1.356091 2.131073 1.291515 0.992777 1.068987 1.189531 1.366865 1.278481 1.177200 1.254706 1.274845 1.350989 1.620226 1.282191 1.488316 1.713676 1.458772 2.014589 1.493968 1.715911 2.047436 1.660982 1.674430 1.927204 1.718424 1.765205 1.818149 1.915240 1.685542 1.966032 2.245722 2.150499 1.875435 2.169780 2.033112 1.763876 2.829977 2.037394 2.248690 1.881532 2.044190 2.632260 2.343664 3.060835 2.133681 2.479492 2.572196 2.093656 2.674237 2.309660 2.408333 2.127540 2.812108 2.823664 2.842899 2.967819 2.917415 2.845266 3.003681 2.921950 2.973284 3.023049 2.966793 3.030684 2.567495 2.820656 2.704619 2.680286 2.719146 2.671409 2.725999 2.625909 2.644484 2.699986 2.646180 2.779535 2.746739 2.856504 2.814252 2.902777 5.097321 5.190339 57.408415 57.405282 57.406714 57.399525 57.405707 57.400983 57.387356 57.391530 57.399045 57.396570 57.394110 57.380114 105.849552 105.845160 6.121987989652D+02 PT2683.700S 2017-06-12T14:39:54.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O C C C C C C C C C C C C H H H H H H H H H H H H H H -0.222158 -0.226147 -0.599242 0.437373 0.285489 -0.277935 -0.426808 -0.397324 -0.732983 -0.224539 -0.232138 -0.245449 0.275217 -0.764750 0.222485 0.227275 0.246236 0.239212 0.253180 0.258222 0.230483 0.238306 0.233006 0.234183 0.234190 0.244570 0.246385 0.243659 0.00000 -9.91998 -9.91164 -9.91012 -9.90963 -9.90944 -9.90927 -9.90752 -9.90540 -9.89225 -1.00200 -0.92488 -0.78451 -0.74314 -0.70106 -0.67845 -0.67203 -0.65206 -0.58299 -0.55717 -0.54420 -0.50972 -0.49490 -0.45757 -0.43691 -0.43509 -0.41493 -0.41088 -0.40158 -0.39840 -0.39173 -0.37794 -0.36655 -0.36048 -0.35026 -0.33977 -0.33131 -0.32752 -0.31928 -0.30359 -0.29685 -0.29220 -0.25530 -0.25232 -0.22950 -0.22236 -0.20452 -0.06310 -0.04228 -0.04009 0.00165 0.05565 0.08227 0.09379 0.10177 0.10785 0.11110 0.12296 0.12646 0.13678 0.13752 0.14068 0.14400 0.15890 0.16598 0.16952 0.17300 0.18336 0.18947 0.19532 0.20428 0.21690 0.21974 0.23834 0.24524 0.24589 0.24969 0.26201 0.27327 0.27785 0.28825 0.29159 0.30160 0.32008 0.32915 0.33651 0.34141 0.35115 0.36300 0.36904 0.37415 0.38038 0.38533 0.39079 0.39868 0.40185 0.41070 0.42661 0.43357 0.44755 0.46781 0.47228 0.49501 0.49931 0.50529 0.52075 0.54347 0.56335 0.58235 0.58605 0.61246 0.62082 0.63687 0.65510 0.66553 0.67774 0.69748 0.70733 0.75771 0.79660 0.83478 0.84782 0.86964 0.88271 0.90920 0.91519 0.92348 0.94689 0.95955 0.98629 0.99643 1.03473 1.05368 1.06277 1.09522 1.11200 1.11617 1.12377 1.14032 1.17240 1.18073 1.19176 1.23925 1.27454 1.29295 1.32594 1.39006 1.49282 1.63657 1.71089 22.30520 22.37444 22.48684 22.53347 22.55260 22.59476 22.60867 22.64384 22.66237 22.67837 22.70855 22.77382 41.50623 41.52385 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79982 -18.75606 -10.02605 -9.95434 -9.92037 -9.91998 -9.91164 -9.91012 -9.90963 -9.90944 -9.90927 -9.90752 -9.90540 -9.89225 -1.00200 -0.92488 -0.78451 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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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 1.13243 0.85927 0.95362 0.89181 1.08449 1.15447 1.17272 0.27648 0.34653 0.38662 1.13254 0.85916 0.97706 0.85693 1.19060 1.10687 1.07693 0.42346 0.36097 0.26674 1.17424 0.81414 0.72130 0.71165 0.89325 0.89169 0.90032 0.15115 0.16649 0.18135 1.17445 0.81398 0.76100 0.35531 0.81883 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0.25746 0.51572 0.25383 0.50321 0.24751 0.50340 0.25070 0.50560 0.25021 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 C C C C C C C C C C C C H H H H H H H H H H H H H H -0.258428 -0.251255 -0.605576 0.491612 0.310305 -0.249732 -0.395068 -0.396917 -0.737350 -0.239179 -0.229415 -0.241406 0.296003 -0.754473 0.206719 0.231980 0.254421 0.229499 0.225415 0.240786 0.224356 0.225063 0.226323 0.226481 0.230455 0.249283 0.245902 0.244196 0.00000 2.70413821e-01 -4.67435795e-01 4.42908450e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6873 -1.1881 1.1258 1.7752 -80.9054 -82.9344 -78.8898 9.0213 -8.6596 6.9829 0.0045 -2.0246 2.0201 9.0213 -8.6596 6.9829 -16.7768 3.3606 5.8289 9.9462 15.2539 21.4258 22.2117 -5.4422 6.7202 -12.4409 -3057.6250 -865.0895 -641.4413 15.6109 -232.2597 -38.3205 45.8505 -105.1004 50.6643 -648.6660 -653.3781 -248.1403 63.7114 -45.9059 3.9469 0 -615.3052157 4.821E-9 2.431E-5 0.0033383,-1.5052285,1.5018902,6.7071521,-6.438216,5.1916121 C01 [X(C12H14O2)] 0.2704138 -0.4674358 0.4429085 @ -0.000070680 0.000066737 -0.000002635 -0.000011038 0.000039928 -0.000048881 -0.000035140 0.000048105 -0.000000989 0.000014673 -0.000022734 0.000020620 -0.000000466 0.000019976 0.000030899 0.000056399 -0.000039445 -0.000013486 0.000022119 0.000005397 -0.000027264 -0.000010648 -0.000027799 -0.000017239 -0.000018766 0.000023110 -0.000011557 -0.000004682 -0.000004901 -0.000002719 0.000003011 0.000003827 -0.000011022 -0.000000961 -0.000003295 0.000006155 0.000067808 -0.000098643 0.000075000 -0.000015693 0.000015095 0.000011267 -0.000001503 -0.000006235 -0.000003411 -0.000006299 -0.000007186 -0.000006471 -0.000013313 0.000008596 -0.000004827 0.000002478 -0.000004329 0.000000713 0.000000084 -0.000001319 0.000006766 0.000006751 0.000001656 0.000003390 0.000003705 -0.000005094 -0.000003372 0.000003784 -0.000010021 -0.000000038 -0.000002688 0.000000175 -0.000001531 0.000002861 -0.000001889 -0.000000592 0.000002860 -0.000003992 0.000001536 0.000001063 0.000000556 0.000001218 -0.000001039 0.000001788 0.000000224 0.000005320 0.000001937 -0.000001754 176.12719999999996 AuxInfo=1/0/N:9,14,12,10,11,7,8,3,6,4,13,5,2,1/E:(4,5)(6,7)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.1/rA:28OO1CC3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s5;s5;s4;s7;s8;s10s11;s1s2;s13;s3;s3;s6;s6;s7;s8;s9;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000081739 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:9,14,12,10,11,7,8,3,6,4,13,5,2,1/E:(4,5)(6,7)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.1/rA:28OO1CC3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s5;s5;s4;s7;s8;s10s11;s1s2;s13;s3;s3;s6;s6;s7;s8;s9;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16301.inp" -scrdir="/scratch/" chk=000081739-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 000081739 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 12 12 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 12.0000000 12.0000000 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| 0.000165 0.000043 0.175499 0.032786 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.318006e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 828.8010886626 168 392 168 51 51 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 0 176.12719999999996 AuxInfo=1/0/N:9,14,12,10,11,7,8,3,6,4,13,5,2,1/E:(4,5)(6,7)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.1/rA:28OO1CC3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s5;s5;s4;s7;s8;s10s11;s1s2;s13;s3;s3;s6;s6;s7;s8;s9;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.331029 0.000000 2.432184 4.251066 0.000000 3.038017 4.971733 1.527024 0.000000 3.827886 5.261005 2.595053 1.496371 0.000000 1.491491 2.750652 1.535189 2.573043 3.190621 0.000000 4.504886 5.506738 3.042151 2.547390 1.423603 3.465095 0.000000 4.537205 5.846587 3.849609 2.539704 1.424319 4.256865 2.437907 0.000000 3.628136 5.810656 2.504938 1.363183 2.498164 3.607428 3.736004 3.013284 0.000000 5.633594 6.289297 4.432287 3.845498 2.469874 4.655916 1.411990 2.817870 4.922845 0.000000 5.658027 6.588059 5.020202 3.839061 2.469321 5.271092 2.818074 1.410132 4.397591 2.440565 0.000000 6.140777 6.797237 5.264464 4.357993 2.861723 5.446504 2.450572 2.450325 5.197504 1.413352 1.414995 0.000000 1.399281 1.251943 3.734104 4.316766 4.847406 2.452122 5.397652 5.373250 4.928179 6.333688 6.311525 6.751419 0.000000 2.392108 2.474050 4.807099 5.156579 5.784013 3.777581 6.567451 6.060741 5.425389 7.483850 7.041462 7.704759 1.513674 0.000000 3.377056 4.853928 1.108946 2.176473 2.875477 2.141799 2.830084 4.277474 3.232953 4.191605 5.277879 5.251768 4.562060 5.767914 0.000000 2.612296 4.641785 1.104483 2.163235 3.513081 2.160969 4.090275 4.665269 2.583648 5.494290 5.933766 6.288124 3.956727 4.823213 1.772904 0.000000 2.121565 2.666634 2.208866 2.812591 2.870231 1.104247 2.906682 3.822848 4.017344 3.883509 4.609089 4.643234 2.692441 4.089364 2.585241 3.100870 0.000000 2.118433 2.732887 2.198047 3.528559 4.167370 1.105549 4.201795 5.309884 4.529929 5.351666 6.259051 6.285594 2.730612 4.115928 2.441930 2.544669 1.792427 0.000000 4.501297 5.457010 2.734391 2.771514 2.187870 3.213698 1.095895 3.438450 4.036701 2.165138 3.913738 3.434505 5.434669 6.727025 2.161002 3.742601 2.809898 3.708598 0.000000 4.513832 6.004736 4.150908 2.744353 2.179316 4.572636 3.432143 1.095632 2.749604 3.913024 2.171850 3.439672 5.340190 5.763563 4.785614 4.775115 4.309541 5.671935 4.348566 0.000000 3.663401 5.976349 2.723922 2.146498 3.502403 3.832848 4.650819 4.084470 1.095329 5.916048 5.480007 6.269610 4.987266 5.339105 3.503765 2.332849 4.490876 4.603742 4.778684 3.734410 0.000000 4.498386 6.594938 3.521941 2.155870 2.754461 4.550968 4.070432 2.780424 1.095622 5.044254 4.072719 5.052907 5.702161 6.069200 4.167881 3.677033 4.801714 5.533256 4.579659 2.290607 1.864065 0.000000 6.348222 6.772813 5.074373 4.720017 3.457228 5.223731 2.174169 3.913666 5.863074 1.095817 3.436182 2.178913 6.979556 8.229795 4.638064 6.138107 4.416367 5.746800 2.483449 5.008779 6.808493 6.049416 0.000000 6.380969 7.251364 5.969344 4.711549 3.457103 6.172813 3.913901 2.172933 5.068310 3.435754 1.095934 2.180144 6.935328 7.493899 6.310979 6.827547 5.514426 7.191310 5.009618 2.495282 6.126907 4.568252 4.345304 0.000000 7.131894 7.590562 6.330949 5.453576 3.957311 6.438469 3.444494 3.443996 6.269280 2.182414 2.183901 1.095589 7.639396 8.579287 6.269819 7.368036 5.566775 7.232890 4.337700 4.344787 7.348294 6.061357 2.515117 2.516304 0.000000 2.646884 3.189176 4.877990 4.891966 5.440086 4.061067 6.389867 5.488048 4.996674 7.248116 6.464805 7.289532 2.158166 1.103546 5.912724 4.948189 4.280829 4.646764 6.713692 5.041081 4.993249 5.473719 8.092718 6.800868 8.153127 0.000000 2.667820 3.175187 4.928880 5.398749 6.265527 4.082681 7.103418 6.648671 5.501145 8.147885 7.752653 8.447382 2.158763 1.103891 5.901774 4.693865 4.642905 4.297208 7.167432 6.292039 5.193358 6.208404 8.900882 8.241094 9.379267 1.777699 0.000000 3.335434 2.630845 5.765935 6.145534 6.641918 4.590648 7.331459 6.849549 6.480327 8.135779 7.702545 8.313400 2.149072 1.099312 6.668747 5.838433 4.759825 4.809070 7.499262 6.581711 6.432770 7.090414 8.826804 8.095208 9.110526 1.803441 1.801776 0.000000 C12H14O2 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 0 176.12719999999996 AuxInfo=1/0/N:9,14,12,10,11,7,8,3,6,4,13,5,2,1/E:(4,5)(6,7)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.1/rA:28OO1CC3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s5;s5;s4;s7;s8;s10s11;s1s2;s13;s3;s3;s6;s6;s7;s8;s9;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0468378 0.3631356 0.3382935 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= 5857 LenP2D= 19715. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 9.94D-04 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= 167 167 167 167 167 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -615.024391746137 -615.014450838320 0.009940907817 -615.183447275520 -0.168996437200 -614.743521440111 0.439925835409 -615.271041395311 -0.527519955199 -615.303125213110 -0.032083817799 -615.304943415912 -0.001818202802 -615.305036672173 -0.000093256260 -615.305040820015 -0.000004147842 -615.305194551562 -0.000153731548 -615.305194736420 -0.000000184858 -615.305194777679 -0.000000041258 -615.305194965054 -0.000000187375 -615.305194976144 -0.000000011090 -615.305194977043 -0.000000000899 -615.305194977207 -0.000000000164 -615.305194977216 -0.000000000009 -615.305194977214 0.000000000002 -615.305194977 18 6.121990533308e+02 -3.091233896045e+03 1.034928559074e+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=103191916. 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= 6.86D-15 1.15D-09 XBig12= 2.11D+02 7.69D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.86D-15 1.15D-09 XBig12= 7.87D+01 2.05D+00. 84 vectors produced by pass 2 Test12= 6.86D-15 1.15D-09 XBig12= 2.36D-01 4.78D-02. 84 vectors produced by pass 3 Test12= 6.86D-15 1.15D-09 XBig12= 7.01D-05 1.04D-03. 49 vectors produced by pass 4 Test12= 6.86D-15 1.15D-09 XBig12= 5.66D-09 1.13D-05. 4 vectors produced by pass 5 Test12= 6.86D-15 1.15D-09 XBig12= 6.09D-13 7.23D-08. 2 vectors produced by pass 6 Test12= 6.86D-15 1.15D-09 XBig12= 3.83D-16 2.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 391 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 136.731 29.957 131.775 1.331 11.686 129.205 207.081 74.020 261.261 3.027 47.054 259.045 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1300.600S 2017-06-13T06:08:58.000+02:00 -18.79980 -18.75606 -10.02604 -9.95434 -9.92036 -9.91997 -9.91164 -9.91012 -9.90963 -9.90944 -9.90926 -9.90752 -9.90540 -9.89224 -1.00199 -0.92488 -0.78451 -0.74314 -0.70106 -0.67845 -0.67203 -0.65205 -0.58299 -0.55717 -0.54420 -0.50971 -0.49489 -0.45756 -0.43690 -0.43509 -0.41493 -0.41087 -0.40158 -0.39840 -0.39173 -0.37794 -0.36655 -0.36047 -0.35026 -0.33977 -0.33131 -0.32751 -0.31928 -0.30359 -0.29685 -0.29220 -0.25530 -0.25232 -0.22950 -0.22236 -0.20451 -0.06311 -0.04228 -0.04009 0.00164 0.05566 0.08228 0.09380 0.10178 0.10785 0.11112 0.12296 0.12647 0.13679 0.13752 0.14068 0.14401 0.15890 0.16599 0.16953 0.17302 0.18337 0.18947 0.19532 0.20428 0.21692 0.21975 0.23837 0.24526 0.24591 0.24970 0.26203 0.27329 0.27787 0.28827 0.29162 0.30161 0.32012 0.32917 0.33651 0.34140 0.35119 0.36300 0.36904 0.37417 0.38041 0.38535 0.39084 0.39872 0.40185 0.41071 0.42663 0.43360 0.44759 0.46784 0.47228 0.49501 0.49937 0.50531 0.52079 0.54349 0.56336 0.58237 0.58607 0.61247 0.62083 0.63687 0.65511 0.66555 0.67773 0.69751 0.70733 0.75772 0.79664 0.83478 0.84782 0.86965 0.88272 0.90921 0.91520 0.92348 0.94690 0.95955 0.98628 0.99644 1.03472 1.05369 1.06279 1.09522 1.11201 1.11617 1.12376 1.14034 1.17239 1.18071 1.19177 1.23926 1.27454 1.29295 1.32594 1.39006 1.49282 1.63657 1.71091 22.30520 22.37445 22.48684 22.53347 22.55260 22.59477 22.60867 22.64385 22.66238 22.67838 22.70855 22.77383 41.50625 41.52385 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 C C C C C C C C C C C C H H H H H H H H H H H H H H -0.258457 -0.251237 -0.605312 0.491665 0.310282 -0.249771 -0.395146 -0.396841 -0.737459 -0.239124 -0.229464 -0.241399 0.296001 -0.754495 0.206674 0.231912 0.254410 0.229499 0.225452 0.240737 0.224357 0.225071 0.226303 0.226498 0.230457 0.249285 0.245900 0.244202 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 C C C C C C C C C C C C -0.258457 -0.251237 -0.166726 0.491665 0.310282 0.234138 -0.169694 -0.156104 -0.288031 -0.012821 -0.002966 -0.010942 0.296001 -0.015108 0.00000 -2.70284778e-01 6.05255485e-01 2.20186196e-01 1.36731257e+02 2.99572581e+01 1.31774678e+02 1.33101486e+00 1.16857544e+01 1.29205220e+02 -9.3760 -7.0258 -0.0005 0.0002 0.0005 6.3626 9.0201 19.2310 30.0518 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 -8.5771 19.0506 30.0199 38.2129 67.7837 112.6445 161.8725 168.7271 214.8398 249.9510 344.1110 361.6234 402.8543 406.1022 446.9717 481.3941 508.9861 565.4777 595.9795 616.3086 629.9294 689.0809 705.5221 716.0432 781.2697 785.4452 849.9179 865.7403 914.2438 922.1791 936.6382 968.7191 975.5743 988.6285 994.8860 1005.8963 1010.0188 1026.4018 1042.1662 1067.4754 1089.0680 1113.6176 1174.1443 1193.7119 1195.3238 1206.7809 1230.4640 1302.7187 1321.1121 1338.9040 1359.5816 1374.3624 1381.2167 1427.1922 1436.6184 1453.2058 1454.8979 1462.2835 1473.7758 1485.9322 1580.6871 1610.4680 1642.1635 1649.8937 2984.3354 3007.4590 3010.4378 3057.0126 3079.7998 3095.9379 3099.1714 3122.8681 3128.0702 3141.3532 3142.8237 3149.5478 3165.4129 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