Gaussian 09 GINC-KIMIK2120 CBGUSER 000161762 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 132.1177 0 1 AuxInfo=1/0/N:11,10,9,8,6,5,7,4,2,3,1/CRV:3.3,4.3,6.3,7.3,8.3,10.3/rA:27CCC3C3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;;s3s6;s5s6;s4;s9;s10;s1;s2;s2;s3;s4;s5;s6;s6;s7;s8;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1111.inp" -scrdir="/scratch/" chk=000161762.chk nprocshared=8 mem=21GB #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 000161762 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 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 1 1 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 6 7 8 9 9 10 10 10 11 11 11 2 3 4 12 5 13 14 7 15 9 16 8 17 7 8 18 19 20 21 10 22 11 23 24 25 26 27 1.5345 1.502 1.502 1.1007 1.4941 1.0989 1.0981 1.3399 1.0906 1.3409 1.0882 1.3381 1.0882 1.4987 1.4967 1.0969 1.0983 1.0911 1.09 1.5001 1.0872 1.5208 1.0966 1.0958 1.0946 1.0953 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 2 3 3 4 1 1 1 5 5 13 1 1 7 1 1 9 2 2 8 7 7 7 8 8 18 3 3 6 5 5 6 4 4 10 9 9 9 11 11 23 10 10 10 25 25 26 1 1 1 1 1 1 2 2 2 2 2 2 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 10 10 10 11 11 11 11 11 11 3 4 12 4 12 12 5 13 14 13 14 14 7 15 15 9 16 16 8 17 17 8 18 19 18 19 19 6 20 20 6 21 21 10 22 22 11 23 24 23 24 24 25 26 27 26 27 27 114.2235 112.8119 104.5934 111.3744 104.9592 108.1449 115.5844 108.4125 110.4166 107.619 108.8183 105.4758 129.4692 114.3936 116.1351 123.8344 117.5938 118.5691 126.3785 116.0196 117.5778 120.398 108.4239 106.3073 107.969 106.8039 106.0896 131.9378 115.2582 112.7702 129.7101 116.1195 114.1205 123.7803 119.6484 116.5581 111.4039 110.3417 109.0528 109.3399 110.0266 106.5579 110.1542 111.1869 111.3308 107.9694 107.9284 108.1431 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 3 3 3 4 4 4 12 12 12 2 2 4 4 12 12 2 2 3 3 12 12 1 1 13 13 14 14 1 1 15 15 1 1 16 16 2 2 17 17 8 8 18 18 19 19 7 7 18 18 19 19 4 4 4 22 22 22 9 9 9 23 23 23 24 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 9 9 9 9 8 8 8 8 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 5 13 14 5 13 14 5 13 14 7 15 7 15 7 15 9 16 9 16 9 16 8 17 8 17 8 17 6 20 6 20 10 22 10 22 6 21 6 21 3 20 3 20 3 20 5 21 5 21 5 21 11 23 24 11 23 24 25 26 27 25 26 27 25 26 27 -67.5899 171.5406 56.4537 60.9308 -59.9387 -175.0256 178.2287 57.3592 -57.7277 33.1212 -146.3205 -96.1232 84.4352 147.0866 -32.355 115.1869 -65.4217 -114.8266 64.5648 0.0057 179.3971 53.425 -128.4144 174.7226 -7.1168 -71.4488 106.7119 3.4676 -178.8328 -177.0989 0.6008 -179.7496 -1.1164 0.8646 179.4978 0.3811 177.6303 -177.7541 -0.5049 1.5398 -176.2039 -123.3791 58.8771 122.9292 -54.8145 -23.5971 159.1091 101.5352 -75.7586 -144.7433 37.9628 89.999 -31.6479 -148.3654 -88.6731 149.6801 32.9625 179.0099 59.3588 -61.2977 -58.7633 -178.4144 60.9291 57.9416 -61.7095 177.634 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 24150 LenC2= 4610 LenP2D= 16022. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.28D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00248 0.00365 0.00604 0.00708 0.00868 0.01307 0.01371 0.01638 0.01666 0.01703 0.01795 0.01872 0.01966 0.03004 0.03708 0.04076 0.04248 0.04941 0.05133 0.05489 0.05600 0.05644 0.05890 0.06263 0.06645 0.09150 0.09824 0.10474 0.11432 0.12585 0.12946 0.14865 0.15498 0.15786 0.15993 0.15997 0.15998 0.16005 0.16019 0.16104 0.16227 0.16877 0.20183 0.21505 0.21696 0.21989 0.22075 0.22283 0.27429 0.29917 0.31072 0.31460 0.31833 0.32576 0.32809 0.33580 0.33712 0.33772 0.33910 0.33942 0.33982 0.34124 0.34208 0.34216 0.34357 0.34543 0.34709 0.34773 0.34908 0.35038 0.35094 0.36313 0.54592 0.57117 0.59236 RFO step: Lambda=-4.45094604D-09. 1 2 0.00024162 0.00000004 0.00000003 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2.94852 2.88421 2.88207 2.09806 2.87072 2.09021 2.09665 2.57113 2.07993 2.56765 2.07905 2.56781 2.07837 2.86813 2.86575 2.10786 2.10179 2.08296 2.08087 2.86468 2.08490 2.93027 2.09189 2.09807 2.08959 2.09062 2.08789 1.98583 1.95491 1.86004 1.92237 1.86275 1.87080 2.02395 1.88382 1.87768 1.89926 1.91054 1.86197 2.26479 1.98725 2.03077 2.17895 2.01331 2.09085 2.21750 2.02344 2.04204 2.11826 1.88562 1.86149 1.88531 1.88137 1.80779 2.29844 2.02420 1.96011 2.24898 2.04601 1.98768 2.18500 2.07565 2.02246 1.96503 1.91240 1.91055 1.91664 1.89534 1.86089 1.93874 1.93716 1.93306 1.88229 1.88986 1.88062 -1.17048 2.97772 0.97448 1.02396 -1.11103 -3.11427 3.06472 0.92973 -1.07351 0.59596 -2.57638 -1.61560 1.49525 2.64238 -0.52996 2.08402 -1.07068 -1.97041 1.15808 0.04974 -3.10496 0.92362 -2.24001 3.05043 -0.11320 -1.20399 1.91557 0.03110 3.13801 -3.07912 0.02780 -3.13956 -0.01048 0.01568 -3.13842 -0.00253 3.10202 -3.12188 -0.01734 0.03451 -3.07339 -2.15447 1.02081 2.19484 -0.91306 -0.39522 2.78241 1.79391 -1.31166 -2.54623 0.63139 2.10690 -0.03146 -2.06640 -1.02252 3.12230 1.08736 3.11210 1.01802 -1.07020 -1.03511 -3.12919 1.06577 0.99353 -1.10055 3.09442 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 0.00002 -0.00002 0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00003 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00002 0.00002 0.00000 -0.00001 -0.00002 -0.00003 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00003 0.00001 -0.00005 0.00001 -0.00006 0.00000 -0.00007 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00004 0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00009 0.00010 0.00004 0.00004 -0.00005 -0.00005 -0.00003 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00005 0.00003 0.00003 0.00003 0.00005 0.00004 0.00001 0.00000 0.00041 0.00042 0.00040 0.00041 0.00042 0.00039 0.00002 0.00003 0.00004 0.00001 0.00002 0.00003 0.00003 0.00003 0.00004 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00004 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00004 -0.00004 -0.00004 0.00002 0.00002 -0.00001 0.00003 -0.00003 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00002 -0.00003 -0.00002 0.00004 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00003 0.00002 0.00002 0.00002 -0.00005 0.00002 -0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00004 0.00010 0.00008 0.00012 0.00014 0.00012 0.00016 0.00008 0.00006 0.00010 -0.00002 -0.00004 -0.00003 -0.00005 -0.00004 -0.00006 -0.00029 -0.00030 -0.00024 -0.00026 -0.00021 -0.00023 -0.00008 -0.00011 -0.00008 -0.00011 -0.00009 -0.00013 -0.00004 -0.00006 -0.00002 -0.00003 -0.00012 0.00000 -0.00010 0.00002 -0.00005 0.00000 -0.00002 0.00004 0.00000 0.00001 -0.00005 -0.00003 -0.00004 -0.00002 0.00009 0.00004 0.00012 0.00007 0.00010 0.00005 0.00021 0.00019 0.00014 0.00010 0.00008 0.00003 0.00008 0.00010 0.00006 0.00010 0.00012 0.00008 0.00011 0.00013 0.00009 0.00001 -0.00004 0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00006 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00006 -0.00004 -0.00003 -0.00001 0.00002 -0.00001 0.00003 -0.00003 -0.00003 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00005 0.00007 0.00002 -0.00002 -0.00001 0.00004 -0.00001 0.00000 0.00002 -0.00003 -0.00004 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00003 0.00001 0.00003 0.00002 -0.00007 0.00004 -0.00002 -0.00005 0.00002 0.00002 0.00000 0.00003 0.00013 0.00010 0.00012 0.00013 0.00010 0.00012 0.00008 0.00006 0.00008 -0.00002 -0.00006 -0.00001 -0.00005 -0.00001 -0.00005 -0.00033 -0.00030 -0.00029 -0.00026 -0.00028 -0.00024 -0.00007 -0.00013 -0.00007 -0.00013 -0.00006 -0.00011 -0.00007 -0.00007 -0.00003 -0.00002 -0.00002 0.00009 -0.00006 0.00006 -0.00011 -0.00005 -0.00005 0.00001 0.00002 0.00001 -0.00004 -0.00005 0.00001 0.00001 0.00012 0.00006 0.00016 0.00011 0.00011 0.00005 0.00063 0.00061 0.00054 0.00051 0.00050 0.00043 0.00011 0.00013 0.00011 0.00011 0.00014 0.00012 0.00014 0.00016 0.00014 2.94853 2.88418 2.88211 2.09806 2.87071 2.09020 2.09664 2.57113 2.07993 2.56765 2.07904 2.56782 2.07837 2.86811 2.86574 2.10787 2.10180 2.08296 2.08086 2.86467 2.08489 2.93033 2.09188 2.09805 2.08957 2.09062 2.08788 1.98589 1.95487 1.86001 1.92236 1.86278 1.87080 2.02398 1.88379 1.87765 1.89928 1.91054 1.86197 2.26480 1.98725 2.03077 2.17892 2.01326 2.09093 2.21753 2.02343 2.04203 2.11830 1.88561 1.86149 1.88534 1.88134 1.80775 2.29843 2.02421 1.96011 2.24897 2.04602 1.98767 2.18503 2.07564 2.02246 1.96499 1.91241 1.91058 1.91666 1.89527 1.86093 1.93872 1.93712 1.93308 1.88231 1.88986 1.88065 -1.17035 2.97782 0.97460 1.02409 -1.11093 -3.11414 3.06480 0.92979 -1.07343 0.59594 -2.57644 -1.61561 1.49520 2.64237 -0.53001 2.08368 -1.07098 -1.97070 1.15782 0.04947 -3.10520 0.92355 -2.24014 3.05036 -0.11333 -1.20405 1.91545 0.03102 3.13795 -3.07915 0.02778 -3.13959 -0.01038 0.01562 -3.13836 -0.00263 3.10197 -3.12193 -0.01733 0.03453 -3.07337 -2.15451 1.02077 2.19485 -0.91306 -0.39509 2.78247 1.79407 -1.31155 -2.54612 0.63144 2.10753 -0.03084 -2.06586 -1.02201 3.12280 1.08779 3.11221 1.01815 -1.07009 -1.03500 -3.12905 1.06589 0.99367 -1.10039 3.09456 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.001034 0.000242 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.655708e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 6 7 8 9 9 10 10 10 11 11 11 2 3 4 12 5 13 14 7 15 9 16 8 17 7 8 18 19 20 21 10 22 11 23 24 25 26 27 1.5603 1.5263 1.5251 1.1102 1.5191 1.1061 1.1095 1.3606 1.1007 1.3587 1.1002 1.3588 1.0998 1.5178 1.5165 1.1154 1.1122 1.1023 1.1012 1.5159 1.1033 1.5506 1.107 1.1103 1.1058 1.1063 1.1049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 2 3 3 4 1 1 1 5 5 13 1 1 7 1 1 9 2 2 8 7 7 7 8 8 18 3 3 6 5 5 6 4 4 10 9 9 9 11 11 23 10 10 10 25 25 26 1 1 1 1 1 1 2 2 2 2 2 2 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 10 10 10 11 11 11 11 11 11 3 4 12 4 12 12 5 13 14 13 14 14 7 15 15 9 16 16 8 17 17 8 18 19 18 19 19 6 20 20 6 21 21 10 22 22 11 23 24 23 24 24 25 26 27 26 27 27 113.7797 112.008 106.5724 110.1434 106.7279 107.1892 115.9639 107.9347 107.5831 108.8194 109.4658 106.6828 129.763 113.8612 116.3546 124.8444 115.3542 119.7972 127.0536 115.9347 117.0005 121.3673 108.0379 106.6554 108.0205 107.7947 103.5789 131.6911 115.9779 112.306 128.8569 117.2278 113.8855 125.1915 118.9263 115.8787 112.5876 109.5725 109.4667 109.8154 108.595 106.6211 111.0817 110.9912 110.7562 107.8475 108.2808 107.7515 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 3 3 3 4 4 4 12 12 12 2 2 4 4 12 12 2 2 3 3 12 12 1 1 13 13 14 14 1 1 15 15 1 1 16 16 2 2 17 17 8 8 18 18 19 19 7 7 18 18 19 19 4 4 4 22 22 22 9 9 9 23 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 10 10 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 9 9 9 9 8 8 8 8 7 7 7 7 7 7 8 8 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 132.1177 AuxInfo=1/0/N:11,10,9,8,6,5,7,4,2,3,1/CRV:3.3,4.3,6.3,7.3,8.3,10.3/rA:27CCC3C3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;;s3s6;s5s6;s4;s9;s10;s1;s2;s2;s3;s4;s5;s6;s6;s7;s8;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.534451 0.000000 1.501991 2.549856 0.000000 1.502039 2.529395 2.481246 0.000000 2.562624 1.494117 3.178378 3.090102 0.000000 3.297285 3.180977 2.593356 4.003080 2.567071 0.000000 2.570962 3.082793 1.339893 3.428063 3.156557 1.498691 0.000000 3.162920 2.528739 3.165377 3.669941 1.338102 1.496725 2.599293 0.000000 2.509363 3.559190 3.510408 1.340878 4.297660 5.325687 4.617185 4.991943 0.000000 3.910321 4.840536 4.792832 2.507026 5.307132 6.344143 5.762419 5.924833 1.500133 0.000000 4.663437 5.188055 5.799431 3.330232 5.523970 7.051015 6.711370 6.326205 2.495636 1.520755 0.000000 1.100706 2.101713 2.078711 2.120712 3.443423 4.226459 3.317480 4.163494 2.592303 4.092081 4.855178 0.000000 2.151091 1.098859 3.468044 2.761978 2.105657 4.229339 4.151127 3.372078 3.472299 4.665996 4.737318 2.384184 0.000000 2.176191 1.098056 2.792358 3.473347 2.120505 3.316880 3.184872 2.916917 4.443536 5.812841 6.203419 2.416680 1.748468 0.000000 2.190542 3.453207 1.090610 2.987105 4.246758 3.513534 2.066910 4.241238 3.691463 4.950719 6.131597 2.309762 4.252120 3.593448 0.000000 2.225860 2.925946 2.871947 1.088181 2.934103 3.707203 3.441581 3.269674 2.092283 2.711089 3.411103 3.091710 3.256664 3.939792 3.526296 0.000000 3.390009 2.200684 4.209707 3.643010 1.088187 3.507875 4.227497 2.079154 4.698523 5.528083 5.446651 4.184284 2.308556 2.833702 5.258854 3.395882 0.000000 4.037232 3.704242 3.275671 4.953977 3.132761 1.096905 2.118579 2.111009 6.265382 7.363740 8.041377 4.834535 4.748978 3.525639 4.101630 4.751038 4.009569 0.000000 4.047768 4.103455 3.248194 4.452827 3.325222 1.098313 2.092066 2.096892 5.744059 6.570865 7.322268 5.034004 5.105832 4.371898 4.048426 3.938086 4.135417 1.754212 0.000000 3.496405 4.128808 2.057535 4.301224 4.221796 2.168493 1.091102 3.527629 5.386319 6.484018 7.560272 4.089058 5.193281 4.109870 2.285902 4.315426 5.287268 2.480953 2.423075 0.000000 4.184404 3.474165 4.201123 4.487237 2.064651 2.182114 3.515138 1.089984 5.775491 6.534235 6.799008 5.204286 4.166916 3.871865 5.261178 3.897546 2.321799 2.601644 2.356260 4.323351 0.000000 2.731922 3.792212 3.761305 2.102887 4.826198 5.882846 5.018168 5.622872 1.087170 2.211495 3.056840 2.349263 3.594290 4.494781 3.746385 3.060623 5.260282 6.725491 6.424744 5.734115 6.497682 0.000000 4.171644 5.129714 4.807396 2.692337 5.344305 6.080050 5.585699 5.737383 2.143951 1.096568 2.149346 4.577539 5.133238 6.138471 5.005807 2.495145 5.597372 7.150603 6.126760 6.240463 6.243839 3.055095 0.000000 4.598548 5.671707 5.373493 3.325387 6.280972 7.174740 6.429039 6.884659 2.127058 1.095790 2.157501 4.583352 5.490458 6.567896 5.321883 3.666889 6.558357 8.180499 7.396607 7.045914 7.545502 2.412934 1.757298 0.000000 5.686333 6.235036 6.737012 4.288333 6.462101 7.905016 7.598179 7.184558 3.443314 2.158235 1.094616 5.905493 5.801472 7.268567 7.032563 4.226531 6.330962 8.927615 8.071279 8.404715 7.567080 4.000347 2.477127 2.481951 0.000000 4.853535 5.287501 6.124727 3.731620 5.832126 7.552824 7.149728 6.793730 2.758871 2.171721 1.095301 4.827647 4.660813 6.213265 6.410908 4.064916 5.720253 8.478747 7.954992 8.024856 7.338537 2.943321 3.069764 2.521696 1.771337 0.000000 4.452662 4.704878 5.631850 3.179817 4.807559 6.514713 6.396271 5.622163 2.776191 2.173532 1.095322 4.827515 4.242357 5.761670 6.148801 3.043186 4.587004 7.483785 6.780115 7.320969 5.984469 3.498067 2.508928 3.076431 1.770893 1.773859 0.000000 2.0322702 0.5622538 0.5158920 -9.88448 -9.88429 -9.88392 -9.88357 -9.88257 -9.87355 -0.75840 -0.72419 -0.69787 -0.68784 -0.64527 -0.59444 -0.58170 -0.54461 -0.49144 -0.46643 -0.44846 -0.44288 -0.41400 -0.39688 -0.38581 -0.37604 -0.37313 -0.35543 -0.34437 -0.33708 -0.32611 -0.31678 -0.31122 -0.28896 -0.28267 -0.27022 -0.26483 -0.21337 -0.21219 -0.19392 -0.01925 -0.00526 0.01448 0.09243 0.10847 0.11224 0.12008 0.13051 0.13516 0.14203 0.14642 0.14932 0.15485 0.16447 0.16740 0.18080 0.18203 0.18659 0.19737 0.20198 0.20487 0.21154 0.22714 0.23540 0.25342 0.26162 0.27136 0.27596 0.28616 0.29305 0.30016 0.30768 0.31606 0.32000 0.32976 0.34491 0.34913 0.35430 0.36419 0.37512 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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|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 -9.89661 -9.89570 -9.88893 -9.88672 -9.88515 -9.88448 -9.88429 -9.88392 -9.88357 -9.88257 -9.87355 -0.75840 -0.72419 -0.69787 -0.68784 -0.64527 -0.59444 -0.58170 -0.54461 -0.49144 -0.46643 -0.44846 -0.44288 -0.41400 -0.39688 -0.38581 -0.37604 -0.37313 -0.35543 -0.34437 -0.33708 -0.32611 -0.31678 -0.31122 -0.28896 -0.28267 -0.27022 -0.26483 -0.21337 -0.21219 -0.19392 -0.01925 -0.00526 0.01448 0.09243 0.10847 0.11224 0.12008 0.13051 0.13516 0.14203 0.14642 0.14932 0.15485 0.16447 0.16740 0.18080 0.18203 0.18659 0.19737 0.20198 0.20487 0.21154 0.22714 0.23540 0.25342 0.26162 0.27136 0.27596 0.28616 0.29305 0.30016 0.30768 0.31606 0.32000 0.32976 0.34491 0.34913 0.35430 0.36419 0.37512 0.37916 0.39083 0.40574 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-0.07296 -0.24338 -0.65553 0.04143 -0.52715 -0.76520 -0.45330 -0.75374 0.33791 -0.19409 0.08218 -0.24949 -0.57989 0.66674 1.75157 -0.86678 0.27112 1.10348 0.08536 -0.36047 -0.47172 -0.27817 -0.32122 -0.22677 0.40414 0.57897 -0.23968 0.11004 -0.02100 -0.02216 0.00425 -0.13088 -0.05818 -0.02017 0.08651 -0.03939 -0.01329 0.00261 0.00945 1 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.17425 0.81403 0.72859 0.61295 0.88973 0.87500 0.89914 0.07734 0.01461 0.09354 1.17424 0.81417 0.72730 0.64190 0.91716 0.88046 0.89638 0.20457 0.07471 0.17204 1.17443 0.81403 0.75290 0.48006 0.87170 0.91562 0.81164 0.06416 0.12641 0.19857 1.17444 0.81397 0.75769 0.46705 0.91631 0.78755 0.89405 0.00806 0.21504 0.15523 1.17442 0.81407 0.75244 0.48661 0.83591 0.91521 0.85176 0.16077 0.13452 0.08525 1.17420 0.81418 0.72980 0.65113 0.91671 0.87699 0.92186 0.19084 0.03258 0.16901 1.17442 0.81415 0.75188 0.48031 0.88805 0.89998 0.81295 0.09805 0.04988 0.20063 1.17441 0.81414 0.75110 0.48486 0.83532 0.88980 0.87934 0.15348 0.05010 0.14753 1.17444 0.81407 0.75678 0.46737 0.92047 0.78808 0.88702 0.02561 0.23398 0.14089 1.17423 0.81425 0.72800 0.62194 0.89826 0.88518 0.90962 0.14728 0.10394 0.16678 1.17424 0.81437 0.72984 0.65942 0.91778 0.87571 0.92401 0.21213 0.14250 0.22587 0.52034 0.28528 0.51835 0.27129 0.51372 0.25972 0.52167 0.26857 0.51957 0.22038 0.52251 0.26674 0.51135 0.26054 0.51356 0.26895 0.52162 0.28559 0.52195 0.28129 0.52288 0.24631 0.51772 0.26671 0.51854 0.27663 0.51618 0.27021 0.51517 0.26872 0.51466 0.25963 0.1053 -0.0315 -0.0377 0.1162 -64.0908 -67.3811 -65.9797 0.0110 -2.7353 1.2422 1.7264 -1.5639 -0.1625 0.0110 -2.7353 1.2422 18.4927 4.4018 2.1422 8.1862 9.0035 -9.2729 5.5033 0.7213 1.3061 -1.5781 -2323.3660 -529.5386 -319.9748 -22.7960 -22.3263 -10.9991 3.5372 -5.8873 -0.0571 -500.1871 -437.7731 -148.6178 3.6000 -12.7040 -10.0176 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 0 132.1177 AuxInfo=1/0/N:11,10,9,8,6,5,7,4,2,3,1/CRV:3.3,4.3,6.3,7.3,8.3,10.3/rA:27CCC3C3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;;s3s6;s5s6;s4;s9;s10;s1;s2;s2;s3;s4;s5;s6;s6;s7;s8;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.560290 0.000000 1.526260 2.585429 0.000000 1.525127 2.558123 2.501739 0.000000 2.611065 1.519120 3.224809 3.111097 0.000000 3.346705 3.225758 2.627109 4.004139 2.594564 0.000000 2.614783 3.132938 1.360581 3.437236 3.201141 1.517751 0.000000 3.230460 2.577165 3.224384 3.690710 1.358827 1.516490 2.645645 0.000000 2.557375 3.640059 3.540093 1.358744 4.356937 5.338378 4.632852 5.034203 0.000000 3.979471 4.932082 4.841351 2.553104 5.370594 6.351976 5.782451 5.962292 1.515926 0.000000 4.939649 5.614413 6.057442 3.644912 6.099933 7.523899 7.056022 6.910124 2.551125 1.550633 0.000000 1.110244 2.157625 2.130157 2.135291 3.515378 4.314033 3.399121 4.259310 2.630674 4.146262 4.944912 0.000000 2.172746 1.106093 3.505738 2.810527 2.148311 4.285056 4.207192 3.434369 3.582759 4.792786 5.172982 2.412044 0.000000 2.170579 1.109499 2.777531 3.491984 2.159179 3.343777 3.196342 2.964437 4.524070 5.907142 6.591122 2.463883 1.777365 0.000000 2.213595 3.498942 1.100652 3.013195 4.303300 3.558147 2.095757 4.309695 3.715303 4.994868 6.257862 2.354946 4.295317 3.590846 0.000000 2.230121 2.891888 2.873766 1.100185 2.869673 3.635134 3.405345 3.200882 2.131265 2.793645 3.938591 3.102203 3.256995 3.897026 3.553928 0.000000 3.444898 2.231312 4.266674 3.672206 1.099827 3.544361 4.282292 2.100716 4.767071 5.599026 6.097143 4.255720 2.360454 2.896231 5.325021 3.343009 0.000000 4.104734 3.769795 3.317698 4.981163 3.179237 1.115430 2.143870 2.142547 6.312279 7.403626 8.538515 4.950800 4.825559 3.574434 4.155508 4.700186 4.066330 0.000000 4.128561 4.176671 3.308855 4.482131 3.381538 1.112220 2.123265 2.137217 5.766811 6.583645 7.840862 5.141545 5.192979 4.420419 4.112864 3.907110 4.198099 1.750361 0.000000 3.554380 4.193474 2.092839 4.323398 4.274716 2.188261 1.102257 3.574859 5.406335 6.502612 7.862421 4.189031 5.263276 4.135079 2.332171 4.298746 5.349622 2.497892 2.435434 0.000000 4.265854 3.538094 4.270106 4.519703 2.104309 2.205580 3.565364 1.101150 5.822495 6.570729 7.461726 5.310408 4.249890 3.940949 5.338077 3.843207 2.362016 2.629775 2.390451 4.368836 0.000000 2.778551 3.903888 3.785504 2.124516 4.923186 5.923235 5.045245 5.701933 1.103280 2.230522 2.877080 2.383874 3.735904 4.609506 3.748254 3.104353 5.372355 6.804041 6.469689 5.761505 6.584474 0.000000 4.195480 5.013256 4.935526 2.670889 5.132033 6.014414 5.652027 5.564714 2.155868 1.106982 2.189438 4.627328 4.981056 6.055724 5.238891 2.448513 5.297793 7.106699 6.098070 6.378144 6.023933 3.122886 0.000000 4.582544 5.740168 5.207206 3.249277 6.242911 6.902846 6.166663 6.715928 2.156960 1.110251 2.176021 4.651536 5.694783 6.644959 5.144171 3.530550 6.576883 7.957619 7.057850 6.736871 7.355503 2.592304 1.777967 0.000000 5.944124 6.623370 6.978893 4.565907 6.979951 8.330904 7.910733 7.711166 3.509208 2.204693 1.105761 6.006292 6.203238 7.630659 7.159999 4.697700 6.918833 9.380063 8.541522 8.678633 8.170621 3.889270 2.539968 2.507568 0.000000 5.147602 5.880776 6.300602 4.057791 6.601544 8.046483 7.432677 7.499201 2.811513 2.203959 1.106310 4.908588 5.361561 6.751622 6.371959 4.594554 6.654705 9.012687 8.461527 8.211524 8.152366 2.693466 3.113722 2.546310 1.787872 0.000000 4.835695 5.203560 6.105301 3.633525 5.585962 7.320675 7.036429 6.508837 2.830405 2.199888 1.104865 4.918483 4.627130 6.204951 6.476198 3.840849 5.413833 8.295181 7.696989 7.944202 6.990710 3.232487 2.545857 3.101500 1.791613 1.786056 0.000000 2.0618803 0.5192044 0.4845561 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= 142 142 142 142 142 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 24150 LenC2= 4585 LenP2D= 15841. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.45D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 142 142 142 142 142 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -427.813362124915 -427.903743855701 -0.090381730785 -428.077896334433 -0.174152478732 -428.073850178874 0.004046155559 -428.082801985367 -0.008951806494 -428.083019700822 -0.000217715454 -428.083029646965 -0.000009946143 -428.083206933931 -0.000177286967 -428.083206540524 0.000000393408 -428.083207244002 -0.000000703479 -428.083207264465 -0.000000020462 -428.083207269146 -0.000000004681 -428.083207269453 -0.000000000307 -428.083207269519 -0.000000000066 -428.083207269508 0.000000000010 -428.083207270 15 4.263353316420e+02 -2.157362059051e+03 7.207490192891e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089897. IVT= 81084 IEndB= 81084 NGot= 2818572288 MDV= 2766944424 LenX= 2766944424 LenY= 2766923819 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.14155093e-02 -1.24060350e-02 -1.48252651e-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 25 26 27 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 1 1 0.002264032 0.001954089 0.011209411 -0.003056755 -0.009029123 0.004451239 -0.006550659 0.004178258 0.004856987 0.006287936 -0.000617155 -0.000517541 -0.005929995 -0.005571986 0.006333227 -0.007085548 -0.000206188 -0.000149212 0.011548460 0.003315388 -0.006582793 0.008621152 -0.004647708 -0.010776250 -0.007934396 0.004506370 -0.001084008 0.002556705 0.005634159 -0.001396091 -0.007994612 -0.006432518 -0.000587766 -0.006716700 0.003118726 0.004047077 -0.005003795 -0.000759821 0.003366932 0.004762746 0.005639162 0.004283010 -0.002938077 0.006001233 0.000758651 0.004761985 -0.002693054 -0.006786186 -0.002101435 -0.007362110 -0.000946701 0.010839528 0.000262055 0.000930328 0.004848430 0.001656270 -0.007818134 0.004887360 0.005586687 -0.002756709 0.003331304 -0.004608719 -0.005868684 -0.001173156 0.003468803 0.008887738 0.002705033 0.000409247 -0.006165721 -0.006520437 0.004543357 0.000122048 -0.007046510 -0.002816882 -0.003781868 -0.001841993 -0.001665793 0.006328663 0.004479396 -0.003862746 -0.000357648 0.011548460 0.005220280 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -428.091272477090 -428.091288008153 -0.000015531063 -428.091287985988 0.000000022165 -428.091288024140 -0.000000038153 -428.091288030301 -0.000000006161 -428.091288030904 -0.000000000603 -428.091288030989 -0.000000000085 -428.091288030993 -0.000000000004 -428.091288031 8 4.256270764562e+02 -2.136138359795e+03 7.105599100985e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089897. IVT= 81084 IEndB= 81084 NGot= 2818572288 MDV= 2766944424 LenX= 2766944424 LenY= 2766923819 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.17432 0.81406 0.72630 0.63629 0.87810 0.86041 0.89143 0.09018 0.02553 0.10170 1.17429 0.81420 0.72570 0.65967 0.90568 0.87412 0.88648 0.18665 0.08583 0.17016 1.17448 0.81407 0.75262 0.49947 0.86121 0.90386 0.80768 0.07056 0.10928 0.19813 1.17449 0.81399 0.75740 0.48551 0.90900 0.77805 0.88416 0.01124 0.22294 0.15145 1.17446 0.81411 0.75213 0.50575 0.82316 0.90996 0.84324 0.16100 0.13271 0.07937 1.17426 0.81420 0.72675 0.67569 0.90536 0.86809 0.91178 0.19413 0.03917 0.16924 1.17446 0.81418 0.75140 0.50045 0.87529 0.89298 0.80843 0.09492 0.05975 0.19461 1.17446 0.81418 0.75101 0.50528 0.82606 0.87949 0.87344 0.16503 0.04362 0.14788 1.17448 0.81412 0.75629 0.48240 0.91406 0.78033 0.87886 0.01796 0.23774 0.12751 1.17429 0.81427 0.72656 0.63730 0.87747 0.89665 0.88994 0.11262 0.15286 0.15558 1.17428 0.81440 0.72694 0.67579 0.88909 0.89662 0.90881 0.18118 0.19880 0.20537 0.51614 0.29080 0.51490 0.27783 0.50898 0.27126 0.51682 0.27978 0.51437 0.23215 0.51704 0.27946 0.50425 0.27192 0.50839 0.27495 0.51633 0.29581 0.51648 0.28973 0.51577 0.26856 0.51382 0.27728 0.51089 0.28714 0.51126 0.27441 0.51112 0.27933 0.51043 0.26790 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 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 H H -0.198307 -0.482785 -0.191348 -0.188211 -0.195889 -0.478672 -0.166474 -0.180451 -0.183747 -0.437527 -0.671279 0.193055 0.207275 0.219762 0.203394 0.253480 0.203491 0.223826 0.216660 0.187860 0.193795 0.215668 0.208896 0.201972 0.214338 0.209546 0.221671 0.00000 4.90113424e-02 3.28678381e-03 -4.24750736e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1246 0.0084 -0.1080 0.1651 -64.1816 -67.2090 -66.2384 0.2270 -2.9547 1.1766 1.6948 -1.3326 -0.3621 0.2270 -2.9547 1.1766 15.5222 6.8006 2.3560 6.8019 10.6684 -12.3335 4.7226 1.2670 0.8559 -1.9908 -2540.3293 -503.6886 -333.7939 -25.3547 -18.3068 -20.2313 6.3043 -5.7270 5.5897 -529.5725 -473.0415 -147.6476 6.5989 -11.3666 -14.7264 0 -428.091288 4.06E-9 8.331E-6 1.2600141,-0.9907863,-0.2692278,0.1687434,-2.196719,0.8747435 C01 [X(C11H16)] 0.0490113 0.0032868 -0.0424751 @ 0.000017226 0.000016101 -0.000002599 0.000001181 -0.000013046 -0.000001406 -0.000012762 -0.000007245 0.000009547 -0.000013205 -0.000001865 -0.000013464 -0.000004458 0.000002943 0.000000022 -0.000012935 0.000004141 0.000009990 0.000007751 0.000001376 -0.000005025 0.000009631 0.000001021 -0.000012137 -0.000004138 -0.000011437 0.000007931 0.000021900 0.000028596 -0.000015816 -0.000019786 -0.000021896 0.000017011 0.000000181 -0.000004178 0.000003946 0.000001629 0.000001336 -0.000003184 -0.000002148 -0.000004163 -0.000002689 0.000001358 -0.000002845 0.000003615 0.000005421 0.000005851 0.000004476 0.000002164 0.000000827 -0.000004789 0.000000455 0.000006086 -0.000004222 -0.000000285 0.000002502 -0.000002734 -0.000002242 -0.000000169 0.000001919 -0.000000087 0.000006691 -0.000002116 0.000001963 -0.000003849 -0.000000876 -0.000001844 0.000000372 0.000006002 -0.000002489 -0.000010266 0.000009700 0.000003884 -0.000000379 0.000002330 0.000003152 0.000001116 -0.000001536 -0.000001516 0.000002380 -0.000003897 132.1177 AuxInfo=1/0/N:11,10,9,8,6,5,7,4,2,3,1/CRV:3.3,4.3,6.3,7.3,8.3,10.3/rA:27CCC3C3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;;s3s6;s5s6;s4;s9;s10;s1;s2;s2;s3;s4;s5;s6;s6;s7;s8;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000161762 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H16)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 132.1177 0 1 AuxInfo=1/0/N:11,10,9,8,6,5,7,4,2,3,1/CRV:3.3,4.3,6.3,7.3,8.3,10.3/rA:27CCC3C3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;;s3s6;s5s6;s4;s9;s10;s1;s2;s2;s3;s4;s5;s6;s6;s7;s8;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4957.inp" -scrdir="/scratch/" chk=000161762-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 000161762 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 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 1 1 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000019 0.013820 0.004180 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.235720e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 571.8600720870 142 328 142 41 41 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:11,10,9,8,6,5,7,4,2,3,1/CRV:3.3,4.3,6.3,7.3,8.3,10.3/rA:27CCC3C3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;;s3s6;s5s6;s4;s9;s10;s1;s2;s2;s3;s4;s5;s6;s6;s7;s8;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.560290 0.000000 1.526260 2.585429 0.000000 1.525127 2.558123 2.501739 0.000000 2.611065 1.519120 3.224809 3.111098 0.000000 3.346704 3.225758 2.627109 4.004138 2.594564 0.000000 2.614783 3.132938 1.360581 3.437236 3.201142 1.517751 0.000000 3.230460 2.577165 3.224384 3.690710 1.358827 1.516490 2.645644 0.000000 2.557375 3.640058 3.540093 1.358744 4.356937 5.338377 4.632852 5.034203 0.000000 3.979471 4.932082 4.841351 2.553104 5.370595 6.351976 5.782451 5.962293 1.515926 0.000000 4.939649 5.614413 6.057442 3.644912 6.099933 7.523898 7.056022 6.910124 2.551125 1.550632 0.000000 1.110244 2.157624 2.130157 2.135291 3.515379 4.314032 3.399120 4.259309 2.630673 4.146262 4.944912 0.000000 2.172747 1.106093 3.505738 2.810527 2.148311 4.285057 4.207193 3.434370 3.582759 4.792787 5.172982 2.412044 0.000000 2.170579 1.109499 2.777532 3.491984 2.159180 3.343777 3.196343 2.964437 4.524070 5.907142 6.591122 2.463882 1.777365 0.000000 2.213595 3.498942 1.100653 3.013195 4.303300 3.558147 2.095757 4.309695 3.715302 4.994868 6.257861 2.354946 4.295317 3.590846 0.000000 2.230121 2.891888 2.873766 1.100185 2.869673 3.635134 3.405345 3.200883 2.131265 2.793645 3.938590 3.102202 3.256995 3.897027 3.553928 0.000000 3.444899 2.231313 4.266675 3.672206 1.099827 3.544361 4.282293 2.100716 4.767071 5.599026 6.097143 4.255720 2.360455 2.896231 5.325021 3.343010 0.000000 4.104733 3.769796 3.317698 4.981163 3.179237 1.115430 2.143870 2.142546 6.312279 7.403627 8.538515 4.950800 4.825559 3.574435 4.155509 4.700186 4.066330 0.000000 4.128561 4.176672 3.308855 4.482131 3.381538 1.112220 2.123266 2.137217 5.766811 6.583646 7.840862 5.141545 5.192980 4.420420 4.112865 3.907110 4.198100 1.750361 0.000000 3.554380 4.193475 2.092838 4.323397 4.274717 2.188261 1.102257 3.574859 5.406335 6.502612 7.862421 4.189031 5.263277 4.135079 2.332171 4.298745 5.349623 2.497893 2.435434 0.000000 4.265854 3.538094 4.270106 4.519703 2.104309 2.205579 3.565364 1.101150 5.822495 6.570729 7.461726 5.310408 4.249890 3.940949 5.338077 3.843207 2.362016 2.629775 2.390451 4.368836 0.000000 2.778550 3.903887 3.785504 2.124516 4.923186 5.923234 5.045245 5.701933 1.103279 2.230522 2.877081 2.383873 3.735903 4.609505 3.748254 3.104352 5.372355 6.804041 6.469689 5.761504 6.584473 0.000000 4.195481 5.013256 4.935527 2.670889 5.132033 6.014414 5.652027 5.564714 2.155869 1.106983 2.189438 4.627328 4.981056 6.055724 5.238891 2.448513 5.297793 7.106699 6.098070 6.378144 6.023933 3.122887 0.000000 4.582545 5.740169 5.207206 3.249277 6.242911 6.902846 6.166664 6.715929 2.156961 1.110251 2.176021 4.651537 5.694784 6.644960 5.144171 3.530550 6.576884 7.957620 7.057850 6.736871 7.355504 2.592305 1.777968 0.000000 5.944124 6.623370 6.978893 4.565907 6.979951 8.330904 7.910733 7.711166 3.509208 2.204693 1.105761 6.006292 6.203238 7.630659 7.159998 4.697701 6.918833 9.380063 8.541522 8.678633 8.170621 3.889270 2.539969 2.507568 0.000000 5.147603 5.880776 6.300602 4.057791 6.601545 8.046483 7.432678 7.499202 2.811513 2.203959 1.106311 4.908588 5.361561 6.751622 6.371959 4.594555 6.654706 9.012687 8.461528 8.211524 8.152367 2.693467 3.113722 2.546310 1.787871 0.000000 4.835695 5.203559 6.105301 3.633525 5.585962 7.320675 7.036430 6.508837 2.830405 2.199888 1.104866 4.918483 4.627129 6.204951 6.476198 3.840849 5.413833 8.295180 7.696989 7.944202 6.990710 3.232487 2.545857 3.101501 1.791614 1.786056 0.000000 C11H16 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 0 132.1177 AuxInfo=1/0/N:11,10,9,8,6,5,7,4,2,3,1/CRV:3.3,4.3,6.3,7.3,8.3,10.3/rA:27CCC3C3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;;s3s6;s5s6;s4;s9;s10;s1;s2;s2;s3;s4;s5;s6;s6;s7;s8;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0618802 0.5192044 0.4845561 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 24150 LenC2= 4585 LenP2D= 15841. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.45D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 141 141 141 141 141 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -427.846588514132 -427.928442137249 -0.081853623116 -428.085961182198 -0.157519044949 -428.081131101401 0.004830080797 -428.091025639279 -0.009894537878 -428.091260738903 -0.000235099624 -428.091271239291 -0.000010500388 -428.091282462353 -0.000011223061 -428.091282120434 0.000000341918 -428.091282734924 -0.000000614490 -428.091282756424 -0.000000021500 -428.091282760238 -0.000000003814 -428.091282760442 -0.000000000204 -428.091282760520 -0.000000000077 -428.091282760529 -0.000000000009 -428.091282761 15 4.256271015716e+02 -2.136138417400e+03 7.105599609805e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089853. IVT= 81040 IEndB= 81040 NGot= 939524096 MDV= 887896276 LenX= 887896276 LenY= 887875671 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53016690. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 4.93D-15 1.19D-09 XBig12= 2.35D+02 7.28D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 4.93D-15 1.19D-09 XBig12= 5.17D+01 1.40D+00. 81 vectors produced by pass 2 Test12= 4.93D-15 1.19D-09 XBig12= 1.39D-01 4.73D-02. 81 vectors produced by pass 3 Test12= 4.93D-15 1.19D-09 XBig12= 2.12D-05 4.51D-04. 34 vectors produced by pass 4 Test12= 4.93D-15 1.19D-09 XBig12= 1.03D-09 2.89D-06. 3 vectors produced by pass 5 Test12= 4.93D-15 1.19D-09 XBig12= 3.46D-14 1.93D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 361 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.582 1.267 99.349 15.943 -1.027 97.144 253.642 -0.624 156.172 50.461 -1.173 175.847 (Enter /mnt/data/applications/G09/g09/l716.exe) PT964.200S Tue Sep 5 09:10:56 2017 -9.90395 -9.90242 -9.89553 -9.89418 -9.89207 -9.89163 -9.89112 -9.89104 -9.88958 -9.88795 -9.87948 -0.74961 -0.71613 -0.69127 -0.68207 -0.64113 -0.59127 -0.57863 -0.54049 -0.49094 -0.46418 -0.44758 -0.43805 -0.40736 -0.39174 -0.38130 -0.37445 -0.36972 -0.35227 -0.34350 -0.32930 -0.32690 -0.31435 -0.31011 -0.28933 -0.28673 -0.27112 -0.26954 -0.21306 -0.21076 -0.19317 -0.02259 -0.01146 0.01021 0.08914 0.10686 0.10820 0.11522 0.12398 0.13235 0.13767 0.14300 0.14621 0.15286 0.15889 0.16979 0.17380 0.17763 0.18128 0.18991 0.19519 0.19794 0.20199 0.22023 0.22930 0.24971 0.25187 0.27315 0.27646 0.28090 0.28984 0.29727 0.30363 0.31080 0.31804 0.32680 0.33597 0.33845 0.34450 0.35976 0.37211 0.37410 0.39092 0.40334 0.41888 0.42331 0.43027 0.43682 0.43839 0.44928 0.47078 0.48176 0.51201 0.52445 0.53754 0.54345 0.54970 0.59382 0.61240 0.63785 0.64374 0.65518 0.69204 0.70105 0.77957 0.84560 0.88027 0.89985 0.91770 0.92973 0.94674 0.97089 0.99439 1.00617 1.01982 1.04875 1.06079 1.08374 1.09395 1.10402 1.13161 1.14463 1.15808 1.19486 1.24054 1.28144 1.30822 1.35264 1.39421 1.41726 1.46091 22.36465 22.46422 22.49911 22.57031 22.61298 22.63452 22.65707 22.67594 22.70473 22.73195 22.75984 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 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 H H -0.198459 -0.482695 -0.191339 -0.188135 -0.195875 -0.478630 -0.166462 -0.180476 -0.183737 -0.437535 -0.671274 0.193067 0.207268 0.219756 0.203391 0.253463 0.203481 0.223812 0.216645 0.187858 0.193801 0.215670 0.208887 0.201967 0.214340 0.209540 0.221668 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 C C C C C C C C C C C -0.005392 -0.055670 0.012053 0.065328 0.007606 -0.038172 0.021396 0.013325 0.031933 -0.026681 -0.025725 0.00000 -4.92067072e-02 -2.88786223e-03 -4.22913250e-02 1.55581625e+02 1.26667801e+00 9.93490200e+01 1.59431887e+01 -1.02716357e+00 9.71443635e+01 -10.6982 -6.4373 -0.0001 0.0004 0.0005 5.6413 27.0177 45.4246 92.2896 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.9195 44.8143 92.2629 98.3069 116.2577 179.2536 221.2052 247.2407 308.6396 355.8282 372.7644 393.9785 460.2923 466.2263 503.9695 655.7530 713.2252 752.8305 760.1075 793.9530 823.8107 839.9828 854.4733 894.6995 909.9094 932.9510 952.3752 970.4278 977.1492 983.9109 1019.2021 1065.0529 1071.4079 1087.0037 1111.0746 1129.7317 1202.3857 1207.3354 1228.0541 1241.7040 1246.4726 1260.2913 1285.1296 1296.9500 1302.2911 1339.6274 1345.1213 1370.2415 1387.3943 1388.2483 1403.3036 1440.7667 1461.1415 1464.2795 1474.5468 1484.8405 1671.5805 1687.1011 1692.4470 2915.5630 2957.4366 2961.2573 2961.9860 2976.2975 2976.9906 3024.5592 3033.7034 3058.6655 3061.6194 3072.6983 3072.9158 3081.3474 3092.8572 3097.9094 3108.6202 2.6742 2.8599 2.3621 2.4793 2.4858 1.6174 2.4384 1.4890 2.7208 3.0208 3.1580 2.8755 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