Gaussian 09 GINC-KIMIK2065 CBGUSER 000033044 EM64L-G09RevD.01 2-May-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:11,10,9,6,4,8,7,5,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:27C3C3C3CC3CC3C3CCCHHHHHHHHHHHHHHHH/rB:;s1;s1;s1s2;s2;s2;s3s7;s3;s4;s6;s4;s4;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-515.inp" -scrdir="/scratch/" chk=000033044.chk nprocshared=4 mem=3GB #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 000033044 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 2 2 2 3 3 4 4 4 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 3 4 5 5 6 7 8 9 10 12 13 14 11 15 16 8 17 18 19 20 21 22 23 24 25 26 27 1.3949 1.4935 1.3949 1.3949 1.4913 1.3948 1.3948 1.4935 1.5257 1.0981 1.0954 1.0876 1.5265 1.0972 1.0972 1.3949 1.0868 1.0868 1.0936 1.0948 1.096 1.0942 1.0947 1.0955 1.0953 1.0945 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 3 3 4 5 5 6 1 1 8 1 1 1 10 10 12 1 1 2 2 2 2 11 11 15 2 2 8 3 3 7 3 3 3 19 19 20 4 4 4 22 22 23 6 6 6 25 25 26 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 4 5 5 6 7 7 8 9 9 10 12 13 12 13 13 2 14 14 11 15 16 15 16 16 8 17 17 7 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 120.9468 119.9966 119.0566 120.0115 120.0057 119.9827 120.002 120.9564 119.0416 112.2833 109.4312 111.6275 108.6972 109.9057 104.5733 119.9974 120.1087 119.8934 112.3582 109.9444 109.9639 109.3602 109.3706 105.6191 119.995 120.7089 119.296 120.0032 120.9562 119.0406 111.3919 110.6343 111.4176 109.7102 106.5543 106.9567 111.8765 110.0906 111.0841 108.0125 107.7021 107.9288 111.1935 110.184 111.1994 108.1204 107.9165 108.108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 3 3 3 5 5 5 3 3 4 4 6 6 7 7 5 5 5 7 7 7 5 5 6 6 1 1 9 9 1 1 1 8 8 8 1 1 1 12 12 12 13 13 13 2 2 2 15 15 15 16 16 16 2 2 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 9 8 9 10 12 13 10 12 13 2 14 2 14 1 14 1 14 11 15 16 11 15 16 8 17 8 17 7 18 7 18 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 3 18 3 18 179.999 0.0424 -0.0185 -179.975 89.9864 -149.2216 -33.9513 -89.9963 30.7957 146.066 0.0151 -179.7345 179.998 0.2484 -179.9966 -0.2465 -0.0014 179.7487 90.0008 -147.9547 -32.071 -89.9944 32.0501 147.9338 -0.009 -179.8979 179.9862 0.0973 0.0081 -179.9653 179.9655 -0.008 -56.2717 66.0422 -175.1115 123.7713 -113.9148 4.9315 -60.2008 179.6885 60.1956 178.5851 58.4745 -61.0185 64.69 -55.4207 -174.9136 -60.1354 -179.9992 60.1487 177.489 57.6251 -62.227 62.2726 -57.5912 -177.4433 0.0057 179.9796 179.8962 -0.1299 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 162 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= 4656 LenP2D= 16162. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 5.80D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00415 0.00426 0.00779 0.00852 0.00880 0.01588 0.01620 0.01698 0.02116 0.02157 0.02157 0.02158 0.02159 0.02163 0.04212 0.04259 0.05208 0.05537 0.05545 0.05548 0.05598 0.05612 0.07003 0.07239 0.09388 0.09418 0.12862 0.12863 0.15132 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16034 0.16069 0.16394 0.21005 0.21948 0.22383 0.23507 0.24504 0.24929 0.24994 0.25297 0.29134 0.29821 0.32973 0.33217 0.33923 0.33966 0.34002 0.34054 0.34174 0.34199 0.34212 0.34224 0.34240 0.34288 0.34299 0.34324 0.34390 0.34885 0.35166 0.35189 0.35503 0.42284 0.43079 0.45730 0.46479 0.46595 0.49288 RFO step: Lambda=-3.73591135D-07. 1 2 3 0.00177471 0.00000182 0.00000000 0.00000138 0.00000028 0.00000028 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 2.69941 2.88061 2.67782 2.67680 2.87779 2.67661 2.67845 2.87484 2.93576 2.09162 2.09083 2.07714 2.93370 2.09227 2.09255 2.66807 2.07378 2.07364 2.08997 2.09276 2.08562 2.08875 2.08978 2.08834 2.08865 2.08995 2.08856 2.12280 2.07835 2.08176 2.11294 2.05568 2.11421 2.06751 2.12365 2.09187 1.96327 1.91015 1.92917 1.89673 1.90100 1.86040 2.13892 2.06955 2.07470 1.96278 1.91664 1.91720 1.90102 1.90011 1.86330 2.10246 2.08902 2.09167 2.12343 2.07528 2.08445 1.95549 1.94801 1.93427 1.86513 1.88026 1.87683 1.94146 1.93767 1.93190 1.88593 1.87601 1.88863 1.93424 1.93769 1.93492 1.88851 1.87800 1.88846 -3.11403 0.04624 0.00210 -3.12081 1.53934 -2.63364 -0.58979 -1.57675 0.53346 2.57731 -0.00576 3.13038 3.11099 -0.03606 -3.10751 0.03955 0.00573 -3.13039 1.55193 -2.61138 -0.56719 -1.56036 0.55952 2.60372 -0.00213 3.13129 3.11108 -0.03868 0.00132 -3.13263 3.12459 -0.00936 -0.97285 1.11813 -3.07364 2.18768 -2.00453 0.08689 -1.03311 -3.13396 1.05137 3.13219 1.03134 -1.06652 1.11190 -0.98894 -3.08680 -1.04324 3.14066 1.04100 3.11118 1.01190 -1.08776 1.08560 -1.01369 -3.11335 -0.00131 3.13260 -3.13472 -0.00081 0.00005 0.00001 0.00000 0.00005 -0.00003 0.00003 0.00010 -0.00004 0.00016 -0.00002 -0.00008 -0.00002 0.00017 -0.00005 -0.00004 0.00004 -0.00002 -0.00001 0.00000 0.00000 -0.00005 -0.00004 -0.00004 -0.00005 -0.00003 -0.00004 -0.00004 -0.00005 0.00001 0.00004 -0.00001 0.00000 0.00001 -0.00003 0.00004 0.00000 -0.00010 0.00004 0.00006 0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00002 -0.00007 0.00005 0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00002 0.00000 0.00006 -0.00001 0.00003 -0.00002 -0.00005 -0.00002 0.00000 0.00001 -0.00006 0.00000 0.00003 0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00004 0.00000 -0.00002 -0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00013 0.00013 -0.00012 -0.00009 -0.00004 -0.00005 -0.00007 -0.00005 0.00022 -0.00023 -0.00009 0.00001 0.00010 -0.00010 -0.00013 -0.00018 -0.00003 0.00000 -0.00003 0.00001 -0.00019 -0.00009 -0.00009 -0.00009 -0.00007 -0.00007 -0.00008 0.00001 -0.00007 0.00007 0.00007 -0.00017 0.00010 -0.00018 0.00022 -0.00005 -0.00029 -0.00004 0.00020 -0.00016 0.00003 0.00028 0.00021 -0.00013 -0.00009 -0.00025 0.00016 0.00008 -0.00011 -0.00010 0.00025 0.00002 -0.00010 0.00008 0.00019 -0.00028 0.00010 0.00013 -0.00006 0.00008 -0.00033 0.00010 0.00007 -0.00022 0.00001 -0.00007 0.00013 0.00001 0.00014 -0.00015 0.00001 -0.00015 0.00012 0.00005 0.00013 0.00013 0.00045 0.00021 0.00052 -0.00020 -0.00062 -0.00019 -0.00027 -0.00069 -0.00026 -0.00033 -0.00047 -0.00026 -0.00040 0.00044 0.00058 0.00019 0.00033 -0.00033 -0.00053 -0.00009 -0.00007 -0.00026 0.00018 0.00007 -0.00016 -0.00019 -0.00042 0.00004 0.00002 -0.00026 -0.00029 -0.00044 -0.00081 -0.00071 -0.00012 -0.00049 -0.00039 -0.00002 -0.00005 -0.00019 0.00033 0.00030 0.00016 0.00007 0.00004 -0.00010 0.00004 -0.00003 -0.00010 0.00008 0.00001 -0.00006 -0.00010 -0.00017 -0.00024 -0.00018 -0.00016 0.00005 0.00007 0.00005 -0.00009 0.00000 0.00017 -0.00014 0.00015 0.00026 -0.00019 0.00049 0.00009 -0.00019 -0.00001 0.00062 -0.00009 -0.00004 0.00014 -0.00001 0.00000 0.00007 0.00002 -0.00002 -0.00003 -0.00006 -0.00009 -0.00004 -0.00008 -0.00005 -0.00028 0.00008 0.00019 -0.00008 0.00007 0.00002 -0.00003 -0.00003 0.00007 -0.00046 0.00036 0.00015 0.00016 -0.00020 0.00001 -0.00004 0.00006 -0.00002 -0.00028 0.00022 0.00031 -0.00010 -0.00004 -0.00010 -0.00007 0.00001 0.00007 0.00001 0.00002 -0.00002 0.00030 -0.00007 0.00011 -0.00005 -0.00022 -0.00010 0.00008 0.00002 -0.00041 0.00006 0.00019 0.00007 0.00001 0.00004 -0.00007 -0.00003 0.00007 -0.00001 0.00058 0.00007 -0.00004 -0.00056 -0.00263 -0.00248 -0.00216 -0.00200 -0.00185 -0.00153 0.00022 0.00018 -0.00039 -0.00044 -0.00033 -0.00028 -0.00013 -0.00008 -0.00050 -0.00066 -0.00047 -0.00071 -0.00087 -0.00068 -0.00015 0.00030 0.00005 0.00050 -0.00022 -0.00020 0.00028 0.00030 -0.00220 -0.00210 -0.00220 -0.00272 -0.00262 -0.00272 0.00081 0.00066 0.00083 0.00054 0.00039 0.00056 0.00055 0.00040 0.00057 -0.00024 -0.00023 -0.00019 -0.00026 -0.00025 -0.00021 -0.00006 -0.00005 -0.00001 0.00032 0.00030 -0.00012 -0.00015 0.00018 0.00004 -0.00012 0.00009 -0.00019 0.00009 0.00019 -0.00024 0.00071 -0.00014 -0.00028 0.00001 0.00072 -0.00019 -0.00017 -0.00005 -0.00004 0.00001 0.00004 0.00003 -0.00021 -0.00011 -0.00015 -0.00018 -0.00011 -0.00015 -0.00013 -0.00027 0.00001 0.00025 -0.00002 -0.00011 0.00012 -0.00021 0.00019 0.00002 -0.00075 0.00032 0.00036 0.00000 -0.00017 0.00029 0.00017 -0.00007 -0.00011 -0.00053 0.00038 0.00038 -0.00021 -0.00014 0.00014 -0.00006 -0.00009 0.00015 0.00020 -0.00027 0.00007 0.00043 -0.00014 0.00020 -0.00037 -0.00013 -0.00002 -0.00014 0.00003 -0.00048 0.00019 0.00020 0.00021 -0.00014 0.00005 -0.00023 0.00009 0.00012 0.00012 0.00071 0.00051 0.00016 -0.00004 -0.00283 -0.00310 -0.00235 -0.00227 -0.00254 -0.00179 -0.00011 -0.00029 -0.00066 -0.00084 0.00012 0.00030 0.00007 0.00025 -0.00083 -0.00119 -0.00056 -0.00077 -0.00113 -0.00050 -0.00008 0.00014 -0.00013 0.00008 -0.00018 -0.00018 0.00002 0.00002 -0.00264 -0.00292 -0.00290 -0.00284 -0.00312 -0.00310 0.00079 0.00061 0.00064 0.00087 0.00069 0.00072 0.00062 0.00044 0.00047 -0.00020 -0.00026 -0.00029 -0.00019 -0.00024 -0.00027 -0.00017 -0.00022 -0.00025 0.00014 0.00014 -0.00007 -0.00008 2.69959 2.88065 2.67770 2.67689 2.87760 2.67671 2.67864 2.87461 2.93647 2.09148 2.09055 2.07715 2.93442 2.09208 2.09238 2.66802 2.07375 2.07364 2.09001 2.09279 2.08541 2.08863 2.08963 2.08816 2.08854 2.08980 2.08844 2.12252 2.07836 2.08202 2.11293 2.05557 2.11433 2.06730 2.12385 2.09189 1.96252 1.91047 1.92953 1.89674 1.90083 1.86068 2.13910 2.06948 2.07460 1.96225 1.91702 1.91758 1.90081 1.89997 1.86344 2.10241 2.08893 2.09182 2.12362 2.07502 2.08452 1.95593 1.94787 1.93447 1.86475 1.88013 1.87681 1.94133 1.93771 1.93143 1.88613 1.87621 1.88884 1.93410 1.93774 1.93469 1.88861 1.87812 1.88858 -3.11332 0.04675 0.00227 -3.12085 1.53651 -2.63673 -0.59213 -1.57902 0.53092 2.57552 -0.00587 3.13008 3.11033 -0.03690 -3.10740 0.03985 0.00579 -3.13015 1.55110 -2.61257 -0.56775 -1.56113 0.55839 2.60321 -0.00221 3.13143 3.11095 -0.03859 0.00114 -3.13281 3.12460 -0.00934 -0.97549 1.11522 -3.07654 2.18484 -2.00764 0.08378 -1.03232 -3.13335 1.05200 3.13305 1.03203 -1.06580 1.11252 -0.98851 -3.08634 -1.04344 3.14041 1.04071 3.11100 1.01166 -1.08804 1.08543 -1.01391 -3.11360 -0.00117 3.13274 -3.13480 -0.00089 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000174 0.000034 0.007120 0.001775 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.000677e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 2 2 2 3 3 4 4 4 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 3 4 5 5 6 7 8 9 10 12 13 14 11 15 16 8 17 18 19 20 21 22 23 24 25 26 27 1.4285 1.5244 1.417 1.4165 1.5229 1.4164 1.4174 1.5213 1.5535 1.1068 1.1064 1.0992 1.5524 1.1072 1.1073 1.4119 1.0974 1.0973 1.106 1.1074 1.1037 1.1053 1.1059 1.1051 1.1053 1.106 1.1052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 4 5 5 6 1 1 8 1 1 1 10 10 12 1 1 2 2 2 2 11 11 15 2 2 8 3 3 7 3 3 3 19 19 20 4 4 4 22 22 23 6 6 6 25 25 26 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 4 5 5 6 7 7 8 9 9 10 12 13 12 13 13 2 14 14 11 15 16 15 16 16 8 17 17 7 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 121.6273 119.0807 119.2762 121.0628 117.7816 121.1352 118.4598 121.6765 119.8552 112.4871 109.4436 110.5333 108.6748 108.9194 106.593 122.5514 118.5763 118.8717 112.4592 109.8156 109.8475 108.9204 108.8684 106.7591 120.4622 119.6923 119.8438 121.6635 118.905 119.4301 112.0415 111.6125 110.8255 106.8639 107.7308 107.5347 111.2377 111.0204 110.69 108.056 107.4872 108.2106 110.824 111.0215 110.8625 108.2039 107.6015 108.2007 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 5 3 3 3 5 5 5 3 3 4 4 6 6 7 7 5 5 5 7 7 7 5 5 6 6 1 1 9 9 1 1 1 8 8 8 1 1 1 12 12 12 13 13 13 2 2 2 15 15 15 16 16 16 2 2 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 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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 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:11,10,9,6,4,8,7,5,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:27C3C3C3CC3CC3C3CCCHHHHHHHHHHHHHHHH/rB:;s1;s1;s1s2;s2;s2;s3s7;s3;s4;s6;s4;s4;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.415991 0.000000 1.394911 2.789659 0.000000 1.493473 3.775836 2.513729 0.000000 1.394875 1.394907 2.415984 2.489910 0.000000 3.781849 1.491312 4.280971 4.988655 2.500149 0.000000 2.789828 1.394832 2.415987 4.283169 2.416055 2.499722 0.000000 2.416011 2.415889 1.394830 3.791554 2.789734 3.781526 1.394866 0.000000 2.513899 4.283052 1.493530 2.931166 3.791686 5.774344 3.775733 2.489731 0.000000 2.507225 4.550812 3.347195 1.525685 3.322497 5.672528 5.062451 4.568860 3.558729 0.000000 4.560133 2.507255 5.062369 5.676426 3.335177 1.526543 3.334687 4.559673 6.509959 5.987721 0.000000 2.127757 3.982192 3.356859 1.098071 2.611951 4.969730 4.753817 4.505944 3.920565 2.146525 5.730067 0.000000 2.153171 4.520477 2.698655 1.095357 3.348512 5.818242 4.804297 4.062597 2.600181 2.159976 6.623996 1.735180 0.000000 2.156529 2.154267 3.402368 2.690631 1.087605 2.705411 3.400948 3.877332 4.668251 3.379666 3.398105 2.407862 3.658524 0.000000 4.505556 2.131670 4.768024 5.806013 3.347366 1.097160 2.641607 4.009147 6.230830 6.606074 2.155121 5.814286 6.530832 3.676253 0.000000 4.010099 2.131932 4.768607 4.992750 2.642635 1.097180 3.347186 4.505649 6.238479 5.752495 2.155269 4.732396 5.837062 2.450158 1.748078 0.000000 3.876556 2.162156 3.396054 5.369937 3.405641 2.718684 1.086788 2.147163 4.636066 6.113243 3.411771 5.820416 5.870179 4.304735 2.463212 3.688607 0.000000 3.407205 3.394193 2.164727 4.675812 3.876384 4.642933 2.144389 1.086759 2.704817 5.387698 5.353565 5.463654 4.785032 4.963965 4.697144 5.441814 2.454202 0.000000 2.815456 4.797095 2.148943 2.854191 4.138102 6.263356 4.438965 3.241402 1.093560 3.005730 6.808151 3.933616 2.564814 4.891479 6.849771 6.712782 5.332240 3.500804 0.000000 2.868622 4.783729 2.140474 2.977222 4.169027 6.249264 4.385979 3.175718 1.094792 3.866151 7.154741 3.808687 2.298218 4.945966 6.672121 6.571340 5.260190 3.400761 1.789413 0.000000 3.423882 4.783221 2.151134 4.013798 4.566083 6.246584 3.972973 2.580352 1.096017 4.555924 6.946537 4.997962 3.680409 5.532399 6.564539 6.838586 4.635645 2.329605 1.755028 1.760604 0.000000 2.791898 4.807600 3.186758 2.183851 3.777973 6.035311 5.047297 4.358386 3.120009 1.094246 6.261990 3.073734 2.552820 4.079900 6.909920 6.296832 6.045299 5.016370 2.328078 3.629105 3.977260 0.000000 3.449499 5.553568 4.289434 2.161794 4.256792 6.624233 6.110907 5.578599 4.282050 1.094653 6.948775 2.469759 2.467745 4.156178 7.574151 6.592963 7.173850 6.367122 3.643408 4.398021 5.290927 1.770997 0.000000 2.780442 4.315318 3.782876 2.174906 3.144237 5.226152 5.020208 4.800597 4.308120 1.095458 5.322907 2.501455 3.075554 2.994287 6.241129 5.279730 6.019879 5.697997 3.818262 4.742771 5.251272 1.768156 1.771036 0.000000 4.332819 2.782338 5.029905 5.236837 3.161191 2.176880 3.777472 4.800858 6.414261 5.329173 1.095256 5.261397 6.262644 3.015684 3.074590 2.521563 4.099516 5.680179 6.550991 7.072949 6.963278 5.654181 6.232565 4.537106 0.000000 5.566466 3.449578 6.110913 6.633241 4.273504 2.163644 4.272967 5.565969 7.573759 6.954328 1.094536 6.576878 7.592929 4.182570 2.476181 2.476136 4.196990 6.324841 7.892875 8.182506 8.005094 7.288501 7.870437 6.233201 1.772931 0.000000 4.801365 2.782533 5.029903 6.027327 3.778021 2.176961 3.160827 4.332366 6.407303 6.252663 1.095267 6.264848 6.922516 4.087518 2.521192 3.074751 3.028232 4.961820 6.693768 7.168420 6.691298 6.338929 7.275793 5.640426 1.771232 1.772800 0.000000 1.7361384 0.7426763 0.5711067 -9.88401 -9.88395 -9.88312 -9.87904 -9.87763 -9.87486 -0.78452 -0.72714 -0.70256 -0.67071 -0.65072 -0.60999 -0.56568 -0.55001 -0.53017 -0.49026 -0.43364 -0.43160 -0.39989 -0.38633 -0.38000 -0.37336 -0.36654 -0.36158 -0.34522 -0.33834 -0.32850 -0.31906 -0.31573 -0.29917 -0.29037 -0.28620 -0.27722 -0.26849 -0.21060 -0.19676 -0.02241 -0.01498 0.08946 0.09929 0.10448 0.11126 0.11471 0.12069 0.12866 0.14161 0.14323 0.15432 0.15983 0.16402 0.16888 0.17159 0.17576 0.18654 0.19356 0.19977 0.20702 0.21201 0.21732 0.22804 0.24394 0.24658 0.25862 0.26480 0.27087 0.27605 0.30120 0.30378 0.31637 0.31936 0.32966 0.34134 0.35236 0.36851 0.38886 0.40187 0.40471 0.41389 0.42091 0.42920 0.43534 0.44445 0.44958 0.45947 0.48596 0.48706 0.49112 0.52283 0.53510 0.54316 0.55706 0.59763 0.61512 0.65810 0.68109 0.68643 0.74858 0.77238 0.81222 0.82931 0.89153 0.90337 0.94112 0.96635 0.98426 0.99712 1.01020 1.04285 1.07200 1.07555 1.09370 1.10075 1.10471 1.10864 1.12315 1.13632 1.14438 1.16779 1.18727 1.21811 1.23470 1.27517 1.35369 1.38005 1.42550 1.48073 22.33602 22.53752 22.58548 22.60458 22.62489 22.65595 22.68106 22.68724 22.73610 22.74591 22.84554 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -9.89361 -9.89198 -9.89191 -9.88579 -9.88566 -9.88401 -9.88395 -9.88312 -9.87904 -9.87763 -9.87486 -0.78452 -0.72714 -0.70256 -0.67071 -0.65072 -0.60999 -0.56568 -0.55001 -0.53017 -0.49026 -0.43364 -0.43160 -0.39989 -0.38633 -0.38000 -0.37336 -0.36654 -0.36158 -0.34522 -0.33834 -0.32850 -0.31906 -0.31573 -0.29917 -0.29037 -0.28620 -0.27722 -0.26849 -0.21060 -0.19676 -0.02241 -0.01498 0.08946 0.09929 0.10448 0.11126 0.11471 0.12069 0.12866 0.14161 0.14323 0.15432 0.15983 0.16402 0.16888 0.17159 0.17576 0.18654 0.19356 0.19977 0.20702 0.21201 0.21732 0.22804 0.24394 0.24658 0.25862 0.26480 0.27087 0.27605 0.30120 0.30378 0.31637 0.31936 0.32966 0.34134 0.35236 0.36851 0.38886 0.40187 0.40471 0.41389 0.42091 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-0.13121 -0.76753 -1.29167 0.35697 -0.67052 0.69807 0.23856 0.24155 -0.55058 -0.00380 0.35404 -0.37715 0.56637 0.20847 -0.19957 -0.02957 -0.03781 -0.09835 0.03602 -0.09816 0.05689 -0.03555 0.04711 0.02245 -0.06315 0.00714 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 1.17433 0.81383 0.75616 0.37566 0.92488 0.91094 0.77990 -0.11580 -0.17866 0.16416 1.17435 0.81394 0.75911 0.34723 0.91981 0.91644 0.77329 -0.17922 -0.22711 0.16044 1.17433 0.81388 0.75512 0.37242 0.91033 0.91628 0.78948 -0.06028 -0.16392 0.18281 1.17419 0.81417 0.72127 0.68734 0.91302 0.90552 0.88832 0.16588 0.15592 0.13866 1.17432 0.81389 0.74884 0.54842 0.93027 0.92372 0.79285 0.13708 0.28352 0.26865 1.17420 0.81419 0.72369 0.66558 0.88800 0.92671 0.88897 0.12954 0.20958 0.13481 1.17434 0.81401 0.75046 0.53855 0.93463 0.91854 0.78597 0.17911 0.10609 0.24462 1.17436 0.81398 0.75312 0.52327 0.92908 0.92723 0.77719 0.08287 0.20274 0.25156 1.17415 0.81425 0.72414 0.71824 0.90024 0.92820 0.92635 0.17685 0.25054 0.23092 1.17423 0.81434 0.72865 0.66642 0.92463 0.91080 0.88387 0.22634 0.21776 0.14787 1.17424 0.81435 0.72921 0.66377 0.91705 0.91926 0.88155 0.21132 0.22609 0.14813 0.51882 0.26377 0.51983 0.26194 0.52167 0.22825 0.51857 0.27134 0.51879 0.27149 0.52147 0.24049 0.52229 0.24229 0.51522 0.25674 0.51360 0.25531 0.51584 0.25288 0.51610 0.26375 0.51618 0.26430 0.51474 0.25812 0.51494 0.26181 0.51620 0.26694 0.51472 0.26090 0.2973 -0.2758 0.0038 0.4055 -62.9780 -64.2715 -70.8097 0.0252 0.1563 2.1230 3.0418 1.7482 -4.7900 0.0252 0.1563 2.1230 -5.9474 16.9950 -7.0260 -1.6114 6.4424 -5.2213 1.0473 1.8000 -0.9150 -0.5074 -1894.0519 -767.1397 -221.7877 -13.4922 3.7883 -4.2418 19.2335 1.2827 4.0299 -443.3661 -357.0834 -173.0620 6.5053 -0.2675 0.7440 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:11,10,9,6,4,8,7,5,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:27C3C3C3CC3CC3C3CCCHHHHHHHHHHHHHHHH/rB:;s1;s1;s1s2;s2;s2;s3s7;s3;s4;s6;s4;s4;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.484853 0.000000 1.428468 2.874014 0.000000 1.524354 3.862738 2.578351 0.000000 1.417039 1.416503 2.452795 2.538560 0.000000 3.877152 1.522861 4.396497 5.093089 2.559620 0.000000 2.839753 1.416403 2.470486 4.363165 2.425489 2.560445 0.000000 2.445231 2.455051 1.417375 3.860034 2.792657 3.856861 1.411881 0.000000 2.576276 4.394851 1.521302 3.027291 3.862544 5.917451 3.854564 2.543643 0.000000 2.559030 4.644013 3.413683 1.553535 3.393213 5.772949 5.142279 4.636275 3.661704 0.000000 4.648735 2.556467 5.170413 5.760067 3.401369 1.552445 3.406564 4.635963 6.646449 6.055463 0.000000 2.161484 4.061116 3.430250 1.106835 2.661134 5.065406 4.833243 4.577511 4.024580 2.177089 5.803417 0.000000 2.175077 4.616291 2.746254 1.106420 3.399081 5.940191 4.889072 4.131104 2.668440 2.179972 6.722567 1.774453 0.000000 2.169389 2.172153 3.443030 2.713134 1.099176 2.754665 3.421666 3.891787 4.742150 3.442691 3.465708 2.420482 3.688833 0.000000 4.615540 2.165200 4.896194 5.933513 3.413207 1.107179 2.708153 4.096682 6.384906 6.723679 2.179589 5.937349 6.680026 3.733965 0.000000 4.106850 2.165720 4.889720 5.097030 2.709360 1.107328 3.412723 4.586702 6.388386 5.855647 2.179023 4.828853 5.963754 2.500066 1.777374 0.000000 3.937072 2.179532 3.458164 5.460563 3.425529 2.769962 1.097400 2.177102 4.720418 6.202694 3.487807 5.909482 5.966723 4.335145 2.513552 3.746456 0.000000 3.438256 3.444097 2.171777 4.745451 3.889937 4.731478 2.172565 1.097320 2.728803 5.454103 5.445612 5.539825 4.850478 4.989048 4.798090 5.536380 2.497172 0.000000 2.888378 4.934402 2.190965 2.937664 4.232868 6.428013 4.543756 3.316590 1.105963 3.105939 6.966634 4.023667 2.594098 4.989036 7.023056 6.879995 5.445853 3.549840 0.000000 2.936294 4.910286 2.186749 3.078416 4.250711 6.411927 4.485102 3.252235 1.107443 3.973292 7.309310 3.923374 2.381151 5.023400 6.852801 6.741425 5.365509 3.452209 1.777696 0.000000 3.484258 4.881775 2.174002 4.113895 4.626512 6.376843 4.039302 2.628534 1.103664 4.663227 7.073912 5.105786 3.760758 5.599742 6.703474 6.976070 4.706963 2.347117 1.784570 1.783532 0.000000 2.827535 4.889073 3.225421 2.208899 3.833100 6.126447 5.108909 4.404832 3.198096 1.105318 6.324004 3.106404 2.559302 4.136893 7.013708 6.392179 6.117431 5.059258 2.415171 3.709060 4.063674 0.000000 3.517716 5.663273 4.372424 2.206558 4.346349 6.739669 6.208599 5.664894 4.397959 1.105863 7.023803 2.522759 2.510930 4.236678 7.710195 6.712959 7.280371 6.451234 3.741788 4.522375 5.413820 1.789519 0.000000 2.827143 4.386990 3.840599 2.201786 3.208961 5.299773 5.077653 4.847205 4.405423 1.105102 5.361489 2.530475 3.102849 3.064424 6.327255 5.358699 6.085409 5.745785 3.924389 4.847875 5.348324 1.782436 1.791094 0.000000 4.395853 2.823197 5.113517 5.286329 3.213969 2.202652 3.834773 4.856825 6.528309 5.365307 1.105267 5.298876 6.324283 3.075559 3.104401 2.541937 4.166476 5.751611 6.687758 7.200032 7.071144 5.689790 6.272704 4.548784 0.000000 5.673281 3.515368 6.237979 6.732663 4.360199 2.205676 4.364029 5.661713 7.727772 7.031290 1.105954 6.667609 7.711070 4.270553 2.518676 2.518594 4.291862 6.436866 8.065178 8.358402 8.149035 7.358736 7.953723 6.279132 1.791226 0.000000 4.875725 2.822775 5.119234 6.099197 3.827938 2.203106 3.221174 4.394834 6.524308 6.303458 1.105220 6.328771 7.005782 4.144704 2.544014 3.104363 3.100529 5.041721 6.834510 7.304483 6.800743 6.381303 7.332769 5.660258 1.783793 1.791151 0.000000 1.6635721 0.7159001 0.5503344 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. 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= 4649 LenP2D= 16044. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 6.46D-04 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= 140 140 141 141 141 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -427.882079544497 -427.984661268443 -0.102581723946 -428.165584863347 -0.180923594904 -428.164468232464 0.001116630883 -428.167571850197 -0.003103617733 -428.167716610667 -0.000144760470 -428.167727483498 -0.000010872831 -428.167824104626 -0.000096621127 -428.167824247659 -0.000000143034 -428.167824329780 -0.000000082120 -428.167824393608 -0.000000063828 -428.167824403023 -0.000000009415 -428.167824403237 -0.000000000215 -428.167824403267 -0.000000000029 -428.167824403265 0.000000000001 -428.167824403 15 4.265372839577e+02 -2.189339963071e+03 7.364834917069e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 402653184 MDV= 351025604 LenX= 351025604 LenY= 351004999 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.16955266e-01 -1.08501809e-01 1.48381008e-03 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 0.003810727 -0.011596331 -0.006841896 -0.011826312 -0.003636035 -0.004481317 0.008762760 0.014324842 0.006156407 0.004125584 -0.006325693 -0.008678847 -0.000549234 0.000395505 0.001146649 -0.008433286 -0.000994990 -0.006392352 -0.001512754 0.009358522 0.003027882 -0.007118886 0.005769756 0.002522903 0.005902616 0.007521727 0.002067331 0.004235323 -0.005248535 0.003511675 -0.004905918 -0.002640737 0.003144374 -0.002703253 -0.005078281 -0.003312367 0.006052391 0.004535628 -0.000248539 -0.001029976 -0.006010272 -0.002834769 -0.004434589 0.005069370 -0.001100335 -0.000407036 -0.005704252 -0.003917788 -0.006773529 0.002918600 -0.000211886 0.003674940 0.005782074 0.001533244 0.007142591 -0.004807900 0.001942615 0.007752383 -0.001604701 -0.004488876 -0.000945391 0.005180664 0.001226812 0.001810893 0.004285351 0.005168864 0.005866338 -0.005251663 0.000628783 -0.004914517 -0.002781788 0.002403696 0.003548872 -0.004664302 0.002527145 -0.007386085 -0.002941601 0.000713257 0.000255348 0.004145044 0.004787335 0.014324842 0.005149244 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -428.176067885320 -428.176093237409 -0.000025352090 -428.176092789311 0.000000448098 -428.176093474062 -0.000000684750 -428.176093529582 -0.000000055520 -428.176093531132 -0.000000001550 -428.176093531255 -0.000000000122 -428.176093531257 -0.000000000003 -428.176093531263 -0.000000000006 -428.176093531 9 4.257570912597e+02 -2.167733825901e+03 7.261475621054e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 402653184 MDV= 351025604 LenX= 351025604 LenY= 351004999 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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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 1.17441 0.81389 0.75379 0.42496 0.90941 0.89421 0.77183 -0.11075 -0.17445 0.16895 1.17442 0.81399 0.75718 0.38734 0.90468 0.90346 0.76748 -0.16971 -0.21229 0.16295 1.17440 0.81394 0.75301 0.42281 0.89631 0.90057 0.77886 -0.06559 -0.16036 0.18522 1.17425 0.81421 0.71971 0.70382 0.90182 0.89327 0.87885 0.16799 0.15354 0.13867 1.17437 0.81393 0.74793 0.57208 0.91747 0.91319 0.78817 0.12394 0.27084 0.27521 1.17426 0.81422 0.72182 0.68251 0.87287 0.91849 0.88044 0.13154 0.20599 0.13683 1.17439 0.81405 0.75001 0.55646 0.92497 0.90928 0.78005 0.16721 0.10381 0.24700 1.17440 0.81403 0.75265 0.53625 0.91673 0.91752 0.77558 0.07575 0.19152 0.25648 1.17420 0.81429 0.72230 0.73260 0.88753 0.92153 0.91971 0.18059 0.24899 0.23265 1.17428 0.81436 0.72705 0.67954 0.91811 0.90352 0.87269 0.22719 0.21652 0.15022 1.17428 0.81438 0.72754 0.67660 0.91061 0.91214 0.87144 0.21189 0.22451 0.15064 0.51460 0.27252 0.51513 0.27384 0.51692 0.24776 0.51394 0.27951 0.51400 0.27919 0.51652 0.25404 0.51744 0.25810 0.51004 0.26313 0.50845 0.26112 0.51211 0.25985 0.51153 0.27096 0.51149 0.27247 0.51082 0.26455 0.51090 0.26777 0.51145 0.27471 0.51073 0.26718 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 0.373745 0.510499 0.300828 -0.546133 -0.597135 -0.538997 -0.427226 -0.410911 -0.834386 -0.683469 -0.674035 0.212878 0.211031 0.235320 0.206549 0.206810 0.229435 0.224462 0.226827 0.230428 0.228038 0.217507 0.216044 0.224630 0.221331 0.213842 0.222087 0.00000 1.21702073e-01 -1.17423465e-01 2.32984148e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3093 -0.2985 0.0592 0.4339 -62.2372 -64.4019 -71.3623 0.1678 0.2016 2.2045 3.7633 1.5986 -5.3619 0.1678 0.2016 2.2045 -5.4422 16.0280 -5.5543 -1.1121 6.1286 -4.2615 0.7177 0.9287 -0.2809 -0.5618 -1948.0470 -798.5641 -231.1641 -15.0867 2.0520 -8.5334 21.4688 -0.1274 5.6757 -457.6936 -371.0585 -179.9950 5.6132 0.2177 -0.3966 0 -428.1760935 5.625E-9 7.229E-5 2.7978935,1.1885198,-3.9864132,0.1247201,0.1498976,1.6389966 C01 [X(C11H16)] 0.1217021 -0.1174235 0.0232984 @ -0.000081623 -0.000072603 -0.000010500 -0.000089433 -0.000023613 0.000062094 0.000188784 0.000004406 -0.000006765 0.000019722 0.000154227 -0.000243700 0.000051192 -0.000021034 -0.000013037 0.000125731 0.000119320 -0.000259527 -0.000037370 0.000059361 -0.000012926 -0.000053886 0.000033102 0.000054447 -0.000112706 0.000002079 0.000025741 0.000064438 -0.000085855 0.000228205 -0.000079801 -0.000087368 0.000194779 0.000017054 -0.000004629 0.000024472 -0.000053541 -0.000072962 0.000015599 -0.000007445 0.000021083 -0.000002922 -0.000003629 -0.000057861 0.000028622 -0.000034571 0.000031692 0.000030961 0.000002695 -0.000022304 0.000009573 0.000004055 -0.000011089 0.000006127 0.000028924 0.000043737 0.000020283 0.000009621 -0.000012409 0.000013790 0.000033488 -0.000043641 -0.000023111 -0.000011016 -0.000020444 -0.000034012 -0.000027418 0.000026889 0.000000714 0.000023283 0.000030170 -0.000058753 -0.000018084 0.000020845 -0.000023160 0.000038306 0.000009511 0.000010485 0.000003230 -0.000020611 -0.000037480 132.1177 AuxInfo=1/0/N:11,10,9,6,4,8,7,5,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:27C3C3C3CC3CC3C3CCCHHHHHHHHHHHHHHHH/rB:;s1;s1;s1s2;s2;s2;s3s7;s3;s4;s6;s4;s4;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000033044 EM64L-G09RevD.01 2-May-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:11,10,9,6,4,8,7,5,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:27C3C3C3CC3CC3C3CCCHHHHHHHHHHHHHHHH/rB:;s1;s1;s1s2;s2;s2;s3s7;s3;s4;s6;s4;s4;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27621.inp" -scrdir="/scratch/" chk=000033044-Freq.chk nprocshared=8 mem=31GB #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 000033044 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| 0.000269 0.000075 0.041101 0.013847 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.942936e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 587.6530903658 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:11,10,9,6,4,8,7,5,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:27C3C3C3CC3CC3C3CCCHHHHHHHHHHHHHHHH/rB:;s1;s1;s1s2;s2;s2;s3s7;s3;s4;s6;s4;s4;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.484853 0.000000 1.428468 2.874013 0.000000 1.524355 3.862739 2.578351 0.000000 1.417038 1.416503 2.452795 2.538560 0.000000 3.877152 1.522861 4.396497 5.093089 2.559620 0.000000 2.839753 1.416402 2.470486 4.363165 2.425489 2.560445 0.000000 2.445232 2.455051 1.417375 3.860035 2.792657 3.856862 1.411881 0.000000 2.576276 4.394850 1.521301 3.027291 3.862544 5.917451 3.854563 2.543642 0.000000 2.559030 4.644013 3.413683 1.553535 3.393213 5.772949 5.142279 4.636275 3.661704 0.000000 4.648734 2.556467 5.170413 5.760067 3.401369 1.552445 3.406564 4.635964 6.646449 6.055463 0.000000 2.161484 4.061116 3.430250 1.106835 2.661134 5.065406 4.833243 4.577512 4.024579 2.177089 5.803418 0.000000 2.175077 4.616291 2.746255 1.106420 3.399081 5.940191 4.889072 4.131104 2.668441 2.179972 6.722567 1.774453 0.000000 2.169389 2.172153 3.443030 2.713134 1.099176 2.754665 3.421667 3.891787 4.742149 3.442690 3.465708 2.420483 3.688833 0.000000 4.615541 2.165201 4.896194 5.933514 3.413208 1.107179 2.708154 4.096682 6.384907 6.723679 2.179589 5.937350 6.680026 3.733965 0.000000 4.106850 2.165720 4.889720 5.097030 2.709360 1.107329 3.412724 4.586702 6.388386 5.855647 2.179022 4.828853 5.963754 2.500066 1.777374 0.000000 3.937072 2.179532 3.458163 5.460563 3.425529 2.769962 1.097400 2.177101 4.720418 6.202694 3.487807 5.909481 5.966723 4.335145 2.513553 3.746456 0.000000 3.438256 3.444096 2.171777 4.745451 3.889937 4.731478 2.172564 1.097320 2.728803 5.454102 5.445612 5.539825 4.850478 4.989048 4.798091 5.536381 2.497172 0.000000 2.888379 4.934402 2.190965 2.937665 4.232868 6.428013 4.543756 3.316590 1.105963 3.105939 6.966634 4.023668 2.594099 4.989036 7.023057 6.879995 5.445853 3.549840 0.000000 2.936294 4.910286 2.186748 3.078417 4.250710 6.411926 4.485102 3.252235 1.107443 3.973292 7.309309 3.923373 2.381151 5.023400 6.852801 6.741425 5.365509 3.452208 1.777697 0.000000 3.484258 4.881775 2.174002 4.113895 4.626512 6.376843 4.039302 2.628534 1.103663 4.663226 7.073913 5.105786 3.760758 5.599742 6.703475 6.976070 4.706963 2.347118 1.784569 1.783531 0.000000 2.827534 4.889073 3.225420 2.208899 3.833100 6.126447 5.108909 4.404831 3.198096 1.105319 6.324004 3.106404 2.559302 4.136892 7.013708 6.392179 6.117431 5.059257 2.415171 3.709060 4.063674 0.000000 3.517716 5.663273 4.372425 2.206557 4.346349 6.739669 6.208599 5.664894 4.397960 1.105864 7.023803 2.522759 2.510930 4.236677 7.710196 6.712959 7.280371 6.451235 3.741788 4.522376 5.413820 1.789520 0.000000 2.827143 4.386990 3.840599 2.201787 3.208961 5.299772 5.077653 4.847205 4.405423 1.105103 5.361488 2.530476 3.102849 3.064424 6.327255 5.358699 6.085408 5.745784 3.924389 4.847875 5.348323 1.782436 1.791095 0.000000 4.395853 2.823197 5.113517 5.286330 3.213969 2.202651 3.834773 4.856826 6.528308 5.365308 1.105267 5.298877 6.324284 3.075559 3.104401 2.541936 4.166476 5.751611 6.687759 7.200032 7.071144 5.689790 6.272704 4.548784 0.000000 5.673281 3.515368 6.237979 6.732663 4.360199 2.205675 4.364029 5.661713 7.727771 7.031290 1.105953 6.667609 7.711069 4.270553 2.518676 2.518594 4.291861 6.436865 8.065178 8.358402 8.149035 7.358735 7.953723 6.279132 1.791225 0.000000 4.875725 2.822775 5.119234 6.099197 3.827938 2.203106 3.221175 4.394834 6.524308 6.303459 1.105221 6.328772 7.005783 4.144705 2.544014 3.104363 3.100529 5.041721 6.834510 7.304483 6.800743 6.381302 7.332769 5.660257 1.783793 1.791151 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:11,10,9,6,4,8,7,5,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:27C3C3C3CC3CC3C3CCCHHHHHHHHHHHHHHHH/rB:;s1;s1;s1s2;s2;s2;s3s7;s3;s4;s6;s4;s4;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6635720 0.7159002 0.5503344 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= 4649 LenP2D= 16044. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 6.46D-04 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= 140 140 140 140 140 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -427.916093526133 -428.009496275298 -0.093402749165 -428.174684105681 -0.165187830383 -428.173816479805 0.000867625876 -428.175952045206 -0.002135565401 -428.176070001346 -0.000117956140 -428.176078890792 -0.000008889446 -428.176097173837 -0.000018283045 -428.176097240703 -0.000000066866 -428.176097351608 -0.000000110905 -428.176097418551 -0.000000066943 -428.176097425408 -0.000000006856 -428.176097425769 -0.000000000361 -428.176097425794 -0.000000000025 -428.176097425809 -0.000000000015 -428.176097426 15 4.257570770386e+02 -2.167733846515e+03 7.261475816845e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53090137. IVT= 81324 IEndB= 81324 NGot= 4160749568 MDV= 4109121464 LenX= 4109121464 LenY= 4109100859 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= 4160749152 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53016697. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 4.93D-15 1.19D-09 XBig12= 2.34D+02 8.62D+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= 6.28D+01 1.46D+00. 81 vectors produced by pass 2 Test12= 4.93D-15 1.19D-09 XBig12= 1.23D-01 3.39D-02. 81 vectors produced by pass 3 Test12= 4.93D-15 1.19D-09 XBig12= 1.07D-05 3.03D-04. 37 vectors produced by pass 4 Test12= 4.93D-15 1.19D-09 XBig12= 1.41D-09 4.47D-06. 3 vectors produced by pass 5 Test12= 4.93D-15 1.19D-09 XBig12= 4.30D-14 1.80D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 364 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 151.410 0.280 122.376 1.543 7.985 78.271 252.540 -1.285 225.578 4.591 28.642 125.632 (Enter /mnt/data/applications/G09/g09/l716.exe) PT697.400S Tue May 2 23:26:01 2017 -9.90315 -9.90096 -9.90059 -9.89358 -9.89290 -9.89217 -9.89087 -9.88936 -9.88669 -9.88277 -9.88053 -0.77289 -0.71763 -0.69478 -0.66514 -0.64513 -0.60773 -0.56188 -0.54947 -0.52484 -0.48883 -0.42829 -0.42550 -0.39660 -0.38372 -0.37541 -0.36849 -0.36412 -0.35792 -0.34131 -0.33556 -0.32958 -0.31792 -0.31520 -0.29975 -0.29080 -0.28572 -0.27645 -0.27204 -0.20866 -0.19688 -0.02597 -0.02216 0.08494 0.09252 0.10035 0.10732 0.11245 0.11649 0.12507 0.13824 0.14179 0.15219 0.15600 0.15963 0.16423 0.16695 0.17105 0.18130 0.18728 0.19422 0.19735 0.20569 0.21042 0.22242 0.24083 0.24423 0.25497 0.26072 0.26827 0.27444 0.29462 0.29986 0.31013 0.31239 0.32135 0.33834 0.34127 0.35671 0.37680 0.38599 0.39185 0.39387 0.40811 0.41003 0.42639 0.43297 0.44198 0.44834 0.46647 0.47881 0.48030 0.51209 0.52198 0.52600 0.55143 0.58615 0.59499 0.64446 0.65472 0.66794 0.74811 0.76522 0.80097 0.82054 0.88507 0.89639 0.93255 0.96009 0.97936 0.99005 1.00135 1.03539 1.06331 1.07416 1.08513 1.09383 1.09458 1.10227 1.11696 1.12285 1.12994 1.15161 1.17016 1.20749 1.21174 1.25987 1.33835 1.36624 1.40382 1.47080 22.33139 22.53658 22.57983 22.59880 22.61630 22.64331 22.66456 22.66731 22.71014 22.72521 22.81603 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 0.373754 0.510505 0.300842 -0.546173 -0.597180 -0.538990 -0.427199 -0.410937 -0.834391 -0.683447 -0.674038 0.212887 0.211044 0.235331 0.206547 0.206811 0.229428 0.224470 0.226832 0.230430 0.228037 0.217507 0.216043 0.224629 0.221333 0.213841 0.222086 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 0.373754 0.510505 0.300842 -0.122242 -0.361849 -0.125632 -0.197771 -0.186467 -0.149092 -0.025269 -0.016778 0.00000 1.19874275e-01 -1.19437001e-01 2.24772132e-02 1.51410035e+02 2.80155693e-01 1.22375877e+02 1.54314488e+00 7.98473496e+00 7.82705817e+01 -9.3367 -5.0328 -0.0009 -0.0007 -0.0004 12.6962 39.4931 69.3234 104.4377 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 38.6906 69.3171 104.4164 121.8810 147.4708 196.4805 209.6998 215.3415 292.0710 309.9026 320.1070 366.1933 432.8211 456.5815 475.3603 555.5462 634.6483 697.6550 727.2000 743.5155 785.1921 798.3142 831.7494 881.3762 907.3304 954.1949 967.1627 977.9851 1002.5345 1037.8222 1042.6411 1061.5734 1064.1530 1074.5351 1134.2365 1167.8648 1213.1008 1243.0657 1250.6608 1252.6423 1292.5778 1310.8155 1319.3244 1376.8884 1383.5631 1388.6360 1398.7551 1414.8192 1468.6015 1469.3609 1472.0557 1473.2276 1473.6214 1482.9171 1489.2818 1493.4576 1500.6302 1584.4568 1622.9592 2970.9519 2976.4847 2977.3091 2982.4365 2987.9941 3033.0886 3036.5073 3046.6344 3073.8858 3074.3007 3078.9599 3081.3829 3081.7727 3097.1948 3107.4027 3132.7740 2.3741 2.5298 2.8854 3.1561 1.0728 1.2103 2.1532 1.2216 2.0804 2.1233 2.6513 3.5560 2.6547 3.1502 3.1229 3.6699 3.6640 4.2437 3.1747 2.6662 1.1726 1.2502 1.3480 2.9384 1.4412 1.3453 2.2587 1.6787 2.0364 1.5775 1.4689 1.9569 2.0401 1.4913 1.8799 1.5295 1.7103 1.2992 1.3147 2.6349 1.3069 1.4234 1.6804 4.5420 1.2345 1.2057 1.2487 2.8919 1.0601 1.0739 1.0428 1.0702 1.0584 1.0833 1.0953 1.1031 2.6624 6.3758 6.5466 1.0379 1.0354 1.0349 1.0594 1.0601 1.1017 1.1011 1.0962 1.0999 1.0999 1.0995 1.1010 1.1000 1.0908 1.0867 1.0968 0.0021 0.0072 0.0185 0.0276 0.0137 0.0275 0.0558 0.0334 0.1046 0.1201 0.1601 0.2809 0.2930 0.3869 0.4158 0.6673 0.8695 1.2169 0.9891 0.8684 0.4259 0.4694 0.5494 1.3449 0.6990 0.7217 1.2448 0.9460 1.2059 1.0011 0.9409 1.2993 1.3612 1.0145 1.4250 1.2291 1.4829 1.1828 1.2116 2.4360 1.2864 1.4410 1.7233 5.0733 1.3923 1.3698 1.4394 3.4106 1.3471 1.3661 1.3314 1.3685 1.3542 1.4036 1.4313 1.4497 3.5324 9.4307 10.1597 5.3974 5.4044 5.4051 5.5521 5.5766 5.9715 5.9815 5.9947 6.1235 6.1246 6.1411 6.1593 6.1552 6.1651 6.1825 6.3422 0.0387 0.2731 0.9590 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