Gaussian 09 GINC-KIMIK2064 CBGUSER 000223375 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 160.08319999999998 0 1 AuxInfo=1/0/N:8,9,10,6,7,5,12,11,2,4,1,3/E:(1,2)/CRV:7.3,8.3,10.1,12.1/rA:26OOO1O1CCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s7;s1s3s5;s2s4s7;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-870.inp" -scrdir="/scratch/" chk=000223375.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000223375 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 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 25 12 26 11 12 6 7 11 13 8 9 14 10 12 15 16 17 18 19 20 21 22 23 24 1.3796 0.9949 1.3791 0.9954 1.2063 1.205 1.5566 1.547 1.5153 1.1255 1.5319 1.5307 1.123 1.526 1.521 1.1287 1.0978 1.0972 1.0951 1.0947 1.0987 1.097 1.0964 1.1019 1.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 6 6 6 7 7 11 5 5 5 8 8 9 5 5 5 10 10 12 6 6 6 16 16 17 6 6 6 19 19 20 7 7 7 22 22 23 1 1 3 2 2 4 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 25 26 7 11 13 11 13 13 8 9 14 9 14 14 10 12 15 12 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 3 5 5 4 7 7 112.7058 112.6252 112.4947 110.4752 108.2336 110.4665 107.2701 107.7068 110.1374 110.7493 107.9816 110.3797 108.7145 108.8103 111.6455 112.2481 107.2395 109.213 109.1664 107.1727 111.6394 110.7448 112.2358 106.7958 108.0149 107.1457 112.4715 111.701 110.9263 107.9831 107.0561 106.3959 111.5165 111.7487 111.8855 107.0322 107.648 106.7245 119.4641 109.3095 131.2232 119.7127 109.5653 130.6804 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 26 26 7 7 7 11 11 11 13 13 13 6 6 6 11 11 11 13 13 13 6 6 7 7 13 13 5 5 5 9 9 9 14 14 14 5 5 5 8 8 8 14 14 14 5 5 5 12 12 12 15 15 15 5 5 10 10 15 15 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 3 5 4 7 8 9 14 8 9 14 8 9 14 10 12 15 10 12 15 10 12 15 1 3 1 3 1 3 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 2 4 2 4 2 4 1.4645 -179.1152 3.4446 -178.6594 -63.3707 174.2474 55.2042 172.6703 50.2883 -68.7548 54.9711 -67.4108 173.546 165.4344 -71.5503 45.8978 -70.6017 52.4136 169.8617 46.5274 169.5427 -73.0092 -143.7524 35.5765 91.1289 -89.5422 -25.7301 153.5989 58.4898 177.3509 -62.9521 -178.9105 -60.0494 59.6476 -59.6346 59.2265 178.9235 54.6292 -66.9854 174.4964 -67.6114 170.7741 52.2559 173.1709 51.5563 -66.9619 -65.0735 54.6792 174.2923 170.1996 -70.0477 49.5654 53.3183 173.0709 -67.316 78.4114 -103.9985 -157.2143 20.3758 -39.0765 138.5136 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 156 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 26 26 26 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= 5050 NPrTT= 25494 LenC2= 4864 LenP2D= 16973. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 3.00D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00173 0.00341 0.00360 0.00454 0.00480 0.00591 0.01961 0.02095 0.03425 0.03647 0.03786 0.04251 0.04391 0.04713 0.04956 0.04990 0.05198 0.05403 0.05440 0.05541 0.05594 0.05632 0.05674 0.06225 0.06299 0.14174 0.15461 0.15865 0.15929 0.16001 0.16003 0.16009 0.16028 0.16073 0.16138 0.16340 0.16522 0.17008 0.17499 0.18669 0.19715 0.22676 0.23984 0.25067 0.25611 0.25810 0.27232 0.28892 0.29419 0.29880 0.30702 0.30952 0.31241 0.31400 0.32194 0.33341 0.33558 0.33892 0.33932 0.34019 0.34101 0.34157 0.34270 0.34372 0.36013 0.48303 0.48562 0.48791 0.49482 0.89784 1.02063 RFO step: Lambda=-1.54050564D-08. 1 2 3 0.00140734 0.00000203 0.00000000 0.00000154 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 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 2.65154 1.88416 2.65606 1.88232 2.36392 2.35917 2.95610 2.98550 2.88152 2.09147 2.92132 2.92872 2.08966 2.91747 2.88754 2.08776 2.08497 2.08887 2.09371 2.09231 2.08834 2.08815 2.08665 2.08289 2.08580 1.90287 1.89943 2.02290 1.91462 1.89026 1.90998 1.84211 1.87763 1.95424 1.91368 1.88264 1.92365 1.89397 1.89417 1.95232 1.96491 1.84837 1.91893 1.90936 1.86603 1.95437 1.91567 1.94495 1.87039 1.89988 1.87542 1.93887 1.95391 1.92412 1.88778 1.88145 1.87501 1.92338 1.94424 1.93224 1.89184 1.89354 1.87700 2.12443 1.95730 2.20146 2.12336 1.94879 2.21068 0.02035 -3.12008 0.06603 -3.10229 -0.90813 -3.04899 1.17458 -3.08149 1.06083 -0.99878 1.15701 -0.98385 -3.04347 2.90408 -1.20796 0.82531 -1.20335 0.96780 3.00106 0.81260 2.98374 -1.26618 -2.28502 0.85779 1.76069 -1.37968 -0.23244 2.91037 1.20468 -3.00346 -0.92809 -2.94332 -0.86828 1.20710 -0.87134 1.20370 -3.00411 1.08027 -1.03225 -3.11840 -1.07863 3.09203 1.00587 3.13270 1.02018 -1.06598 -0.95857 1.14197 -3.05345 3.12803 -1.05461 1.03316 1.08379 -3.09885 -1.01108 1.31970 -1.85025 -2.77407 0.33917 -0.70299 2.41025 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00008 -0.00003 -0.00001 -0.00004 0.00001 -0.00003 0.00007 0.00005 -0.00008 -0.00002 -0.00011 0.00007 0.00000 0.00001 -0.00007 0.00002 0.00004 0.00000 0.00000 -0.00002 0.00003 0.00001 0.00000 0.00003 0.00000 0.00012 0.00003 0.00002 -0.00002 -0.00006 -0.00003 -0.00003 0.00013 -0.00009 0.00008 0.00001 0.00002 -0.00002 0.00000 -0.00018 0.00030 -0.00015 0.00003 0.00000 -0.00001 -0.00005 0.00006 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00008 -0.00003 -0.00004 0.00007 -0.00008 0.00006 0.00003 0.00014 -0.00004 -0.00001 -0.00019 0.00010 -0.00003 -0.00007 0.00003 0.00000 -0.00003 -0.00026 -0.00027 0.00007 -0.00019 -0.00013 -0.00016 -0.00021 -0.00009 -0.00012 -0.00017 -0.00020 -0.00022 -0.00027 -0.00021 -0.00007 -0.00002 -0.00024 -0.00011 -0.00005 -0.00012 0.00001 0.00007 0.00250 0.00248 0.00251 0.00249 0.00249 0.00247 -0.00045 -0.00045 -0.00041 -0.00040 -0.00040 -0.00035 -0.00039 -0.00040 -0.00035 0.00006 0.00006 0.00013 0.00010 0.00010 0.00017 0.00012 0.00011 0.00018 -0.00056 -0.00055 -0.00068 -0.00085 -0.00084 -0.00097 -0.00086 -0.00085 -0.00098 -0.00193 -0.00220 -0.00192 -0.00219 -0.00190 -0.00217 0.00000 0.00002 -0.00001 0.00001 0.00002 0.00002 -0.00002 0.00000 0.00003 -0.00002 0.00004 -0.00004 -0.00002 -0.00007 0.00003 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00005 -0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00007 -0.00003 0.00000 0.00003 0.00007 -0.00008 0.00002 0.00004 0.00006 -0.00002 -0.00001 0.00000 -0.00001 0.00004 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00004 -0.00001 0.00001 0.00004 -0.00005 0.00002 -0.00005 0.00003 0.00003 0.00002 -0.00006 0.00010 -0.00004 -0.00001 0.00004 -0.00003 0.00002 -0.00004 0.00018 0.00017 -0.00006 -0.00002 -0.00004 -0.00007 -0.00003 -0.00006 -0.00006 -0.00002 -0.00004 0.00000 0.00003 0.00005 0.00003 0.00005 0.00008 0.00001 0.00004 0.00006 0.00073 0.00067 0.00071 0.00064 0.00071 0.00065 0.00020 0.00018 0.00017 0.00011 0.00009 0.00009 0.00021 0.00019 0.00019 0.00005 0.00006 0.00004 0.00008 0.00009 0.00007 0.00001 0.00002 0.00000 -0.00072 -0.00071 -0.00071 -0.00073 -0.00071 -0.00071 -0.00074 -0.00073 -0.00072 -0.00052 -0.00054 -0.00057 -0.00059 -0.00058 -0.00059 -0.00008 -0.00001 -0.00003 -0.00003 0.00002 -0.00001 0.00005 0.00006 -0.00005 -0.00004 -0.00006 0.00003 -0.00002 -0.00006 -0.00004 0.00004 0.00003 0.00001 0.00001 -0.00001 0.00003 0.00001 0.00002 0.00004 -0.00001 0.00017 0.00001 0.00003 0.00000 -0.00008 -0.00004 -0.00002 0.00012 -0.00008 0.00000 -0.00002 0.00003 0.00000 0.00007 -0.00026 0.00032 -0.00011 0.00009 -0.00002 -0.00002 -0.00006 0.00005 0.00006 -0.00001 -0.00002 -0.00002 0.00001 0.00007 -0.00007 -0.00006 0.00008 -0.00004 0.00002 0.00005 0.00009 -0.00001 0.00003 -0.00017 0.00004 0.00008 -0.00012 0.00001 0.00004 -0.00006 -0.00024 -0.00031 0.00025 -0.00002 -0.00019 -0.00018 -0.00025 -0.00017 -0.00015 -0.00022 -0.00026 -0.00025 -0.00032 -0.00021 -0.00005 0.00003 -0.00022 -0.00006 0.00002 -0.00011 0.00005 0.00013 0.00323 0.00315 0.00322 0.00314 0.00320 0.00312 -0.00025 -0.00028 -0.00023 -0.00028 -0.00031 -0.00026 -0.00018 -0.00021 -0.00016 0.00011 0.00012 0.00017 0.00018 0.00020 0.00024 0.00012 0.00013 0.00018 -0.00128 -0.00126 -0.00139 -0.00158 -0.00155 -0.00168 -0.00160 -0.00157 -0.00170 -0.00245 -0.00274 -0.00249 -0.00278 -0.00248 -0.00277 2.65146 1.88415 2.65603 1.88229 2.36395 2.35916 2.95615 2.98555 2.88147 2.09142 2.92126 2.92875 2.08964 2.91741 2.88750 2.08780 2.08500 2.08888 2.09373 2.09230 2.08837 2.08816 2.08666 2.08293 2.08579 1.90304 1.89944 2.02293 1.91462 1.89018 1.90994 1.84208 1.87775 1.95417 1.91368 1.88261 1.92368 1.89398 1.89424 1.95206 1.96523 1.84825 1.91902 1.90934 1.86601 1.95431 1.91572 1.94501 1.87038 1.89986 1.87541 1.93888 1.95398 1.92404 1.88772 1.88152 1.87497 1.92340 1.94429 1.93232 1.89183 1.89357 1.87683 2.12447 1.95737 2.20134 2.12337 1.94883 2.21063 0.02011 -3.12039 0.06628 -3.10231 -0.90833 -3.04917 1.17433 -3.08166 1.06068 -0.99901 1.15674 -0.98410 -3.04379 2.90387 -1.20800 0.82534 -1.20357 0.96774 3.00108 0.81249 2.98379 -1.26605 -2.28180 0.86094 1.76391 -1.37654 -0.22924 2.91349 1.20443 -3.00374 -0.92832 -2.94360 -0.86859 1.20684 -0.87152 1.20349 -3.00427 1.08038 -1.03213 -3.11824 -1.07845 3.09223 1.00612 3.13282 1.02031 -1.06580 -0.95986 1.14071 -3.05483 3.12645 -1.05617 1.03148 1.08220 -3.10042 -1.01278 1.31725 -1.85299 -2.77656 0.33639 -0.70547 2.40748 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000007 0.006566 0.001407 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.394995e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 25 12 26 11 12 6 7 11 13 8 9 14 10 12 15 16 17 18 19 20 21 22 23 24 1.4031 0.9971 1.4055 0.9961 1.2509 1.2484 1.5643 1.5799 1.5248 1.1068 1.5459 1.5498 1.1058 1.5439 1.528 1.1048 1.1033 1.1054 1.1079 1.1072 1.1051 1.105 1.1042 1.1022 1.1038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 12 6 6 6 7 7 11 5 5 5 8 8 9 5 5 5 10 10 12 6 6 6 16 16 17 6 6 6 19 19 20 7 7 7 22 22 23 1 1 3 2 2 4 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 25 26 7 11 13 11 13 13 8 9 14 9 14 14 10 12 15 12 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 3 5 5 4 7 7 109.0263 108.8291 115.9036 109.6997 108.3037 109.4338 105.5449 107.5801 111.9699 109.6457 107.8671 110.2172 108.5168 108.5281 111.8599 112.5809 105.9037 109.9465 109.3982 106.9157 111.9769 109.76 111.4373 107.1655 108.8551 107.4538 111.0888 111.9508 110.2438 108.1618 107.7989 107.4299 110.2015 111.397 110.709 108.3946 108.492 107.5442 121.7209 112.1448 126.1342 121.6595 111.6575 126.6629 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 26 26 7 7 7 11 11 11 13 13 13 6 6 6 11 11 11 13 13 13 6 6 7 7 13 13 5 5 5 9 9 9 14 14 14 5 5 5 8 8 8 14 14 14 5 5 5 12 12 12 15 15 15 5 5 10 10 15 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 3 5 4 7 8 9 14 8 9 14 8 9 14 10 12 15 10 12 15 10 12 15 1 3 1 3 1 3 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 2 4 2 4 2 1.1658 -178.7676 3.7831 -177.748 -52.0321 -174.6943 67.2984 -176.5566 60.7812 -57.226 66.2916 -56.3706 -174.3779 166.3917 -69.2108 47.2865 -68.9468 55.4506 171.948 46.5583 170.9557 -72.5469 -130.9222 49.1478 100.8802 -79.0497 -13.318 166.7521 69.0233 -172.0858 -53.1754 -168.6397 -49.7488 69.1616 -49.9242 68.9667 -172.1229 61.8951 -59.1434 -178.6714 -61.8012 177.1603 57.6323 179.4902 58.4517 -61.0763 -54.9222 65.43 -174.9496 179.2229 -60.4249 59.1955 62.0968 -177.551 -57.9306 75.6133 -106.0114 -158.9424 19.4329 -40.2782 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 160.08319999999998 AuxInfo=1/0/N:8,9,10,6,7,5,12,11,2,4,1,3/E:(1,2)/CRV:7.3,8.3,10.1,12.1/rA:26OOO1O1CCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s7;s1s3s5;s2s4s7;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.846393 0.000000 2.235070 3.756643 0.000000 4.105017 2.236389 3.437067 0.000000 2.362623 3.096545 2.482011 3.447143 0.000000 3.635159 3.037560 2.991158 4.240829 1.556605 0.000000 3.190997 2.370687 3.321438 2.480860 1.547011 2.580488 0.000000 4.786136 3.550584 4.490427 5.090409 2.532138 1.531925 3.070686 0.000000 3.828673 4.389918 3.136344 5.418262 2.540559 1.530724 3.924746 2.514582 0.000000 3.137025 3.659698 4.048468 2.886355 2.542371 3.917723 1.526037 4.332806 5.078402 0.000000 1.379597 3.684882 1.206277 3.378369 1.515306 2.523758 2.515699 3.868757 2.894657 3.107736 0.000000 3.853154 1.379125 3.209991 1.205009 2.547206 3.187228 1.520951 3.905752 4.507050 2.483886 2.931895 0.000000 2.383993 4.100540 3.278966 4.346657 1.125532 2.187744 2.166543 2.716860 2.832670 2.653817 2.144863 3.485614 0.000000 4.135501 2.295803 2.905547 3.791052 2.182520 1.122983 2.768982 2.170675 2.170882 4.244733 2.824599 2.799132 3.104836 0.000000 4.166968 2.457619 4.258090 3.231449 2.168445 2.684846 1.128691 2.573593 4.154539 2.175712 3.464832 2.144981 2.559148 2.907956 0.000000 5.120456 3.090427 4.879699 4.694694 2.780695 2.189134 2.715979 1.097802 3.482550 3.946857 4.219857 3.492468 3.046093 2.520270 1.890626 0.000000 5.701322 4.021724 5.124999 5.834190 3.495482 2.177430 4.049283 1.097151 2.767994 5.385290 4.689018 4.659178 3.745435 2.503913 3.508764 1.762099 0.000000 4.825207 4.490791 4.975436 5.780569 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9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80614 -18.80590 -18.76880 -18.76813 -10.03618 -10.03577 -9.93412 -9.93047 -9.90594 -9.88626 -9.88235 -9.87611 -1.03885 -1.03626 -0.94936 -0.94901 -0.77563 -0.71547 -0.65773 -0.62155 -0.61575 -0.57218 -0.53117 -0.50107 -0.48328 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-0.45083 -0.00800 -0.11023 0.55692 -0.07321 0.45078 0.06160 0.17102 0.14155 -0.00745 -0.04401 -0.11443 -0.09051 0.10406 -0.07468 0.02225 -0.05082 0.16645 -0.43235 -0.58536 0.36791 0.95015 1.01974 -0.60086 -0.65107 0.33404 -0.50359 -0.40611 0.24443 -0.55176 -0.64807 -0.54221 -0.24779 -0.43136 -0.21619 0.03162 -0.13060 -0.14966 -0.12502 -0.11843 -0.16219 0.10826 -0.07635 -0.13418 -0.19955 0.03315 -0.44639 0.15062 0.12038 0.32524 -0.31025 0.21965 -0.00650 0.02957 0.02724 -0.04603 -0.00917 -0.00343 -0.05680 0.00088 -0.00647 0.00724 -0.00665 -0.00829 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.13232 0.85940 0.95083 0.88082 1.25351 0.99819 1.21203 0.50816 0.20333 0.42129 1.13231 0.85942 0.95004 0.87788 1.22814 1.14799 1.08996 0.46472 0.36450 0.30932 1.13245 0.85920 0.97356 0.83306 1.02644 1.29784 1.08873 0.36103 0.43320 0.19126 1.13245 0.85920 0.97533 0.82766 1.05315 1.16804 1.18975 0.28958 0.32481 0.36793 1.17431 0.81398 0.72574 0.60916 0.86451 0.86407 0.90481 0.04906 0.01989 0.10517 1.17431 0.81413 0.72224 0.55966 0.87953 0.84082 0.89696 0.02373 0.04034 0.10182 1.17427 0.81401 0.72492 0.59125 0.85036 0.93155 0.86016 0.02060 0.13130 0.06336 1.17422 0.81428 0.72592 0.69189 0.92573 0.89348 0.90233 0.22912 0.18010 0.19656 1.17421 0.81428 0.72268 0.70818 0.87398 0.92917 0.92458 0.14336 0.23067 0.23125 1.17419 0.81429 0.72158 0.71388 0.92557 0.90767 0.89784 0.20757 0.18617 0.19405 1.17460 0.81377 0.80887 0.25113 0.72386 0.86891 0.86750 0.17761 0.10757 0.09035 1.17461 0.81384 0.80952 0.22879 0.81559 0.78654 0.85603 0.15261 0.08102 0.13486 0.50252 0.25414 0.50633 0.23341 0.50240 0.25156 0.51693 0.26240 0.51355 0.25984 0.51485 0.27454 0.51523 0.27622 0.51295 0.23423 0.51402 0.26881 0.51352 0.26722 0.50892 0.23353 0.51214 0.25945 0.47193 0.15435 0.47077 0.15303 -0.9495 1.2480 1.5490 2.2042 -74.4477 -67.3021 -72.9563 5.2218 -0.7570 -3.6776 -2.8790 4.2666 -1.3876 5.2218 -0.7570 -3.6776 9.0070 -44.9863 -9.2608 -3.8501 10.7075 -3.6547 18.3554 13.7957 -9.3944 -9.1941 -1207.3962 -768.5764 -495.2301 111.4862 -18.8138 101.6014 3.8433 -51.3926 -24.7209 -332.8016 -260.6338 -245.5413 -24.4858 -5.4458 35.2282 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 0 160.08319999999998 AuxInfo=1/0/N:8,9,10,6,7,5,12,11,2,4,1,3/E:(1,2)/CRV:7.3,8.3,10.1,12.1/rA:26OOO1O1CCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s7;s1s3s5;s2s4s7;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.030822 0.000000 2.319344 3.643413 0.000000 4.330545 2.318623 3.292757 0.000000 2.430414 3.150854 2.477810 3.497380 0.000000 3.609346 3.139652 3.004350 4.349884 1.564303 0.000000 3.360491 2.428081 3.231435 2.484246 1.579858 2.665010 0.000000 4.882238 3.409805 4.471049 5.052240 2.578037 1.545899 3.097251 0.000000 3.710509 4.609798 3.434941 5.638948 2.545413 1.549812 3.998046 2.539219 0.000000 3.349814 3.738096 3.961057 2.865077 2.587620 4.000876 1.543860 4.431273 5.108805 0.000000 1.403134 3.749813 1.250933 3.431269 1.524835 2.525923 2.534584 3.909331 2.983675 3.118798 0.000000 4.068478 1.405526 3.078986 1.248418 2.585484 3.268593 1.528020 3.822888 4.678626 2.515531 2.984481 0.000000 2.415833 4.128574 3.309413 4.351755 1.106757 2.181604 2.158251 2.854694 2.730372 2.664166 2.137636 3.488014 0.000000 4.023307 2.574351 2.715183 3.991700 2.175151 1.105802 2.949637 2.167576 2.171150 4.399354 2.716156 2.997035 3.079064 0.000000 4.278668 2.514998 4.158582 3.229446 2.161731 2.768545 1.104793 2.599640 4.183917 2.176481 3.454560 2.130210 2.516979 3.154635 0.000000 5.352745 2.749793 4.745499 4.594137 2.925879 2.209913 2.863911 1.103319 3.507350 4.243114 4.281632 3.350240 3.366586 2.470006 2.139127 0.000000 5.703335 4.070466 5.116848 5.932740 3.528537 2.183371 4.159118 1.105384 2.696315 5.529220 4.703869 4.717030 3.804248 2.560306 3.661134 1.777377 0.000000 4.934309 4.217363 5.031804 5.585322 2.793981 2.206655 3.310528 1.107946 2.879899 4.361044 4.229747 4.377321 2.629636 3.099138 2.710364 1.798602 1.784401 0.000000 3.768326 5.328659 4.129991 6.221891 2.815137 2.205146 4.274093 2.813855 1.107203 5.165248 3.397494 5.243973 2.540415 3.101742 4.377224 3.868136 3.035977 2.711343 0.000000 3.244397 4.930858 2.875908 5.623014 2.804704 2.214413 4.325784 3.515804 1.105103 5.309827 2.631623 4.852348 3.078261 2.526129 4.758601 4.378746 3.725843 3.895346 1.791627 0.000000 4.779724 5.034213 4.224173 6.373404 3.513033 2.192735 4.838462 2.766231 1.105002 6.071378 3.977899 5.370967 3.756816 2.517401 4.882952 3.733171 2.460343 3.235341 1.787427 1.781528 0.000000 3.404272 4.570394 4.534170 3.952923 2.791881 4.190156 2.186355 4.484790 5.100063 1.104206 3.477125 3.478323 2.407431 4.826399 2.530378 4.460877 5.577743 4.145940 4.917657 5.376265 6.092670 0.000000 2.845406 4.150076 3.569092 2.736589 2.893790 4.407041 2.200004 5.139979 5.359562 1.102217 2.846139 2.783622 3.048739 4.697770 3.102513 5.046750 6.205860 5.155038 5.472660 5.332423 6.376705 1.789489 0.000000 4.409067 3.925462 4.824743 2.921466 3.548848 4.826177 2.192476 5.046578 6.062379 1.103755 4.123918 2.763945 3.679447 5.126761 2.510873 4.641048 6.135230 4.987101 6.147866 6.322001 6.965981 1.791834 1.779497 0.000000 0.997057 5.574697 2.389073 4.645219 3.293746 4.354263 4.146252 5.729474 4.338548 4.077156 1.968518 4.601459 3.400683 4.600275 5.135196 6.187888 6.493905 5.864592 4.489329 3.659442 5.343199 4.234944 3.368934 5.067953 0.000000 5.637575 0.996082 3.973730 2.386193 3.999880 3.955140 3.290858 4.304383 5.335898 4.456568 4.341814 1.967584 5.026257 3.204384 3.468146 3.636908 4.846985 5.172993 6.146127 5.541820 5.686389 5.382627 4.723150 4.542083 6.050623 0.000000 1.0198278 0.8209639 0.6359026 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= 147 147 147 147 147 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5050 NPrTT= 25494 LenC2= 4852 LenP2D= 16871. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 3.12D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 147 147 147 147 147 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -613.021548443046 -613.149165645596 -0.127617202550 -613.253846292061 -0.104680646465 -612.447668728431 0.806177563630 -613.320277869393 -0.872609140962 -613.395874667351 -0.075596797957 -613.400694273023 -0.004819605672 -613.400892483753 -0.000198210730 -613.400901715031 -0.000009231278 -613.400904901620 -0.000003186588 -613.400816386300 0.000088515320 -613.400816529911 -0.000000143611 -613.400816538789 -0.000000008878 -613.400816621265 -0.000000082476 -613.400816637533 -0.000000016268 -613.400816637746 -0.000000000213 -613.400816637780 -0.000000000034 -613.400816637789 -0.000000000009 -613.400816638 18 6.111731579298e+02 -3.009697418594e+03 9.983055209775e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 402653184 MDV= 341775244 LenX= 341775244 LenY= 341752899 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.73579046e-01 4.90994593e-01 6.09413907e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004603064 -0.019199453 0.024510415 -0.006643567 0.029238498 -0.009490237 0.004664448 0.005043196 -0.070687915 0.039400017 -0.057120211 -0.015409988 -0.013258879 0.010594850 0.000794704 0.004450079 0.000489179 -0.008290631 0.011204712 0.005662127 0.012869092 0.003538426 0.005135079 -0.001574172 -0.004312667 -0.000447803 -0.007908360 0.005453251 -0.009842191 0.004736506 -0.002631753 -0.001547169 0.052522291 -0.029386020 0.040428443 0.015928171 0.006173855 0.000262935 -0.009739347 -0.006593127 -0.002075313 0.008915357 -0.000023263 -0.013654945 -0.007573768 0.002672799 0.003385128 0.001164844 -0.002108248 0.003717917 -0.003163624 -0.004555694 -0.003124474 0.006177350 -0.003392612 -0.002532592 0.007636590 0.000222052 -0.002685676 -0.001759074 -0.001782308 0.005549351 -0.001342745 -0.003831565 0.001828812 0.003923696 -0.000092987 0.000172324 -0.000768128 0.004078735 0.002152151 0.000229301 0.000666276 0.002658903 -0.003651640 0.000691105 -0.004089067 0.001951310 0.070687915 0.015774390 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -613.415078201500 -613.415108300368 -0.000030098868 -613.415108462289 -0.000000161921 -613.415108432548 0.000000029740 -613.415108539317 -0.000000106768 -613.415108543462 -0.000000004145 -613.415108543567 -0.000000000105 -613.415108543584 -0.000000000018 -613.415108543581 0.000000000003 -613.415108544 9 6.105358342117e+02 -2.988514347634e+03 9.881285917178e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 402653184 MDV= 341775244 LenX= 341775244 LenY= 341752899 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.816042 -18.811764 -18.771085 -18.768041 -10.040035 -10.037880 -9.937148 -9.934018 -9.911679 -9.892689 -9.885920 -9.885781 -1.021268 -1.016865 -0.940683 -0.937302 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2.215624 2.020947 2.138599 1.852333 1.824325 2.167357 2.897468 2.342910 2.402739 2.404376 2.517440 2.232597 2.059208 2.105924 2.468514 2.302713 2.638192 2.276718 2.418503 2.578698 2.635271 2.517220 2.901523 3.041979 2.707232 2.759250 2.754726 2.940755 3.012184 3.036808 2.704424 2.994477 2.905649 2.735898 2.870798 2.808639 2.641714 3.050575 2.746067 2.666203 2.661298 2.786991 2.743511 2.799633 2.650713 2.886774 2.693151 2.902148 3.013983 4.918749 4.718411 5.222731 5.255724 57.408321 57.399494 57.406513 57.404929 57.398268 57.401058 57.382755 57.374463 105.854452 105.852014 105.840262 105.839948 6.105358342117D+02 PT1774.600S Sun Dec 3 14:06:28 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O C C C C C C C C H H H H H H H H H H H H H H -0.419872 -0.424291 -0.196769 -0.187903 -0.130694 -0.053540 -0.161783 -0.733630 -0.752350 -0.742809 0.115835 0.146588 0.243342 0.260265 0.246049 0.220668 0.226608 0.210609 0.208552 0.252816 0.217169 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59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.13239 0.85932 0.95617 0.89175 1.24215 1.00295 1.19349 0.49402 0.22056 0.41910 1.13237 0.85935 0.95385 0.89224 1.21724 1.13060 1.09510 0.45210 0.36978 0.32000 1.13254 0.85913 0.97713 0.85551 1.03306 1.28991 1.05097 0.36787 0.44901 0.20982 1.13255 0.85913 0.97839 0.85179 1.05265 1.13782 1.18272 0.30222 0.33521 0.38745 1.17435 0.81399 0.72739 0.61295 0.85685 0.85858 0.90441 0.03870 0.03793 0.09795 1.17434 0.81414 0.72381 0.56614 0.86243 0.83607 0.90770 0.01611 0.02852 0.13191 1.17430 0.81402 0.72481 0.61155 0.83765 0.93254 0.85962 0.03335 0.12390 0.06862 1.17425 0.81430 0.72362 0.70945 0.92883 0.87919 0.89869 0.24680 0.16710 0.19912 1.17425 0.81428 0.72328 0.70878 0.86380 0.92189 0.91867 0.13674 0.23390 0.22387 1.17422 0.81431 0.72261 0.71557 0.92246 0.89805 0.89403 0.20074 0.17995 0.19175 1.17470 0.81379 0.80990 0.28270 0.71095 0.84756 0.85572 0.18457 0.10633 0.08867 1.17471 0.81386 0.81022 0.25798 0.81077 0.77062 0.83066 0.14749 0.07735 0.13595 0.51077 0.25243 0.51355 0.22865 0.51167 0.22797 0.51170 0.24608 0.51026 0.27085 0.51020 0.28560 0.50985 0.28424 0.51236 0.25224 0.51075 0.27139 0.51026 0.27601 0.50895 0.24081 0.50966 0.26435 0.47266 0.15218 0.47206 0.14948 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O C C C C C C C C H H H H H H H H H H H H H H -0.411895 -0.422642 -0.224938 -0.219933 -0.123092 -0.061174 -0.180337 -0.741353 -0.719459 -0.713697 0.125116 0.170385 0.236801 0.257799 0.260354 0.242219 0.218890 0.204196 0.205909 0.235396 0.217859 0.213731 0.250239 0.225992 0.375168 0.378467 0.00000 -5.48165161e-01 4.92319310e-01 6.11088325e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3933 1.2514 1.5532 2.4330 -74.7605 -67.5365 -72.9201 5.5034 0.7285 -2.6989 -3.0215 4.2026 -1.1811 5.5034 0.7285 -2.6989 1.5702 -46.2741 -5.7560 -5.4126 12.3193 -7.0298 14.9344 11.0943 -13.6605 -11.8945 -1287.0298 -806.9963 -481.0904 105.3426 -14.7877 94.0576 19.4264 -47.8354 -23.0764 -342.5947 -261.8585 -242.7165 -21.0097 1.8608 34.7954 0 -613.4151085 6.95E-9 1.351E-5 -2.2463829,3.1244952,-0.8781124,4.0916648,0.5415869,-2.0065946 C01 [X(C8H14O4)] -0.5481652 0.4923193 0.6110883 @ 0.000005051 0.000010568 -0.000032855 0.000008075 -0.000013947 0.000000740 0.000003933 0.000006454 0.000000123 0.000004044 -0.000002559 0.000006546 -0.000045648 -0.000007100 -0.000005400 0.000010425 0.000028231 0.000002384 0.000061144 -0.000008531 0.000002405 -0.000005927 -0.000017593 0.000001515 0.000000865 -0.000011271 0.000008084 -0.000018891 0.000019314 -0.000016706 0.000000779 -0.000027506 0.000014052 -0.000018354 0.000031022 -0.000013296 0.000013129 0.000002595 -0.000003365 0.000001619 0.000001273 0.000001680 -0.000018916 0.000000835 0.000006418 0.000013982 -0.000006740 0.000000524 -0.000007756 0.000001572 0.000008339 -0.000003693 0.000005150 0.000009143 0.000002596 -0.000001740 0.000005146 -0.000005825 -0.000004013 -0.000002249 0.000002966 0.000005783 -0.000005719 -0.000001448 -0.000001083 0.000005427 -0.000001473 -0.000009575 0.000001949 0.000008341 -0.000005926 -0.000007892 -0.000000098 -0.000001075 0.000005970 -0.000008919 0.000005861 0.000007035 160.08319999999998 AuxInfo=1/0/N:8,9,10,6,7,5,12,11,2,4,1,3/E:(1,2)/CRV:7.3,8.3,10.1,12.1/rA:26OOO1O1CCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s7;s1s3s5;s2s4s7;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000223375 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H14O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.08319999999998 0 1 AuxInfo=1/0/N:8,9,10,6,7,5,12,11,2,4,1,3/E:(1,2)/CRV:7.3,8.3,10.1,12.1/rA:26OOO1O1CCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s7;s1s3s5;s2s4s7;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1631.inp" -scrdir="/scratch/" chk=000223375-Freq.chk nprocshared=4 mem=3GB #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 000223375 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 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000152 0.000057 0.050968 0.012698 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.435782e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 776.4348438081 148 344 148 47 47 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 26 26 26 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 0 160.08319999999998 AuxInfo=1/0/N:8,9,10,6,7,5,12,11,2,4,1,3/E:(1,2)/CRV:7.3,8.3,10.1,12.1/rA:26OOO1O1CCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s7;s1s3s5;s2s4s7;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.030821 0.000000 2.319343 3.643413 0.000000 4.330544 2.318622 3.292757 0.000000 2.430413 3.150854 2.477809 3.497380 0.000000 3.609347 3.139651 3.004350 4.349883 1.564303 0.000000 3.360491 2.428080 3.231435 2.484245 1.579858 2.665010 0.000000 4.882239 3.409806 4.471049 5.052240 2.578038 1.545899 3.097251 0.000000 3.710508 4.609798 3.434942 5.638948 2.545413 1.549813 3.998047 2.539220 0.000000 3.349814 3.738096 3.961057 2.865077 2.587621 4.000876 1.543860 4.431274 5.108805 0.000000 1.403134 3.749813 1.250933 3.431269 1.524835 2.525923 2.534584 3.909332 2.983675 3.118798 0.000000 4.068478 1.405526 3.078986 1.248416 2.585485 3.268593 1.528021 3.822889 4.678627 2.515531 2.984481 0.000000 2.415833 4.128573 3.309413 4.351754 1.106757 2.181605 2.158250 2.854694 2.730372 2.664166 2.137636 3.488014 0.000000 4.023307 2.574350 2.715183 3.991699 2.175151 1.105801 2.949636 2.167576 2.171150 4.399354 2.716156 2.997035 3.079063 0.000000 4.278668 2.514998 4.158582 3.229445 2.161732 2.768545 1.104794 2.599641 4.183917 2.176481 3.454560 2.130210 2.516979 3.154634 0.000000 5.352745 2.749793 4.745500 4.594137 2.925879 2.209913 2.863912 1.103319 3.507350 4.243115 4.281633 3.350241 3.366586 2.470007 2.139127 0.000000 5.703335 4.070466 5.116848 5.932740 3.528537 2.183371 4.159119 1.105384 2.696315 5.529221 4.703870 4.717031 3.804248 2.560306 3.661134 1.777377 0.000000 4.934309 4.217363 5.031804 5.585322 2.793981 2.206655 3.310528 1.107946 2.879900 4.361044 4.229747 4.377321 2.629636 3.099138 2.710364 1.798602 1.784401 0.000000 3.768326 5.328659 4.129991 6.221890 2.815137 2.205147 4.274093 2.813855 1.107203 5.165249 3.397494 5.243973 2.540416 3.101742 4.377225 3.868137 3.035977 2.711343 0.000000 3.244396 4.930858 2.875908 5.623013 2.804703 2.214413 4.325784 3.515804 1.105103 5.309827 2.631623 4.852348 3.078261 2.526129 4.758602 4.378747 3.725843 3.895347 1.791628 0.000000 4.779724 5.034213 4.224172 6.373403 3.513033 2.192735 4.838462 2.766231 1.105002 6.071378 3.977899 5.370967 3.756816 2.517401 4.882952 3.733171 2.460343 3.235341 1.787427 1.781528 0.000000 3.404272 4.570394 4.534170 3.952922 2.791881 4.190156 2.186354 4.484791 5.100064 1.104206 3.477125 3.478322 2.407431 4.826399 2.530379 4.460878 5.577743 4.145940 4.917658 5.376265 6.092670 0.000000 2.845405 4.150076 3.569092 2.736589 2.893790 4.407041 2.200004 5.139979 5.359562 1.102216 2.846139 2.783622 3.048738 4.697769 3.102513 5.046751 6.205860 5.155037 5.472660 5.332422 6.376705 1.789489 0.000000 4.409067 3.925461 4.824743 2.921465 3.548848 4.826177 2.192476 5.046578 6.062379 1.103755 4.123918 2.763945 3.679446 5.126760 2.510873 4.641047 6.135230 4.987100 6.147866 6.322000 6.965980 1.791834 1.779497 0.000000 0.997056 5.574697 2.389073 4.645219 3.293745 4.354263 4.146252 5.729475 4.338547 4.077157 1.968518 4.601459 3.400683 4.600275 5.135196 6.187888 6.493904 5.864592 4.489329 3.659441 5.343198 4.234944 3.368934 5.067953 0.000000 5.637574 0.996082 3.973730 2.386193 3.999880 3.955139 3.290858 4.304383 5.335898 4.456568 4.341813 1.967583 5.026257 3.204384 3.468145 3.636908 4.846986 5.172993 6.146127 5.541819 5.686389 5.382626 4.723150 4.542082 6.050623 0.000000 C8H14O4 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 0 160.08319999999998 AuxInfo=1/0/N:8,9,10,6,7,5,12,11,2,4,1,3/E:(1,2)/CRV:7.3,8.3,10.1,12.1/rA:26OOO1O1CCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s7;s1s3s5;s2s4s7;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0198278 0.8209639 0.6359027 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= 5050 NPrTT= 25494 LenC2= 4852 LenP2D= 16871. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 3.12D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -613.036991981669 -613.153688097930 -0.116696116261 -613.208441355589 -0.054753257659 -612.626162688671 0.582278666918 -613.373688674268 -0.747525985596 -613.413662156497 -0.039973482229 -613.414937999930 -0.001275843434 -613.414999457895 -0.000061457965 -613.415024021838 -0.000024563943 -613.415027394572 -0.000003372734 -613.415136401735 -0.000109007162 -613.415136658286 -0.000000256551 -613.415136636881 0.000000021405 -613.415136674137 -0.000000037256 -613.415136678908 -0.000000004771 -613.415136679146 -0.000000000239 -613.415136679186 -0.000000000040 -613.415136679164 0.000000000021 -613.415136679 18 6.105356664794e+02 -2.988514290297e+03 9.881286433299e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532089. IVT= 86338 IEndB= 86338 NGot= 402653184 MDV= 341774996 LenX= 341774996 LenY= 341752651 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= 11026 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62453398. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.86D-15 1.23D-09 XBig12= 1.05D+02 3.52D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.86D-15 1.23D-09 XBig12= 5.22D+01 1.83D+00. 78 vectors produced by pass 2 Test12= 5.86D-15 1.23D-09 XBig12= 8.78D-02 2.79D-02. 78 vectors produced by pass 3 Test12= 5.86D-15 1.23D-09 XBig12= 3.42D-05 5.81D-04. 41 vectors produced by pass 4 Test12= 5.86D-15 1.23D-09 XBig12= 2.86D-09 7.33D-06. 4 vectors produced by pass 5 Test12= 5.86D-15 1.23D-09 XBig12= 4.46D-13 7.04D-08. 1 vectors produced by pass 6 Test12= 5.86D-15 1.23D-09 XBig12= 2.28D-16 1.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 358 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.379 -5.039 101.262 1.916 2.749 91.112 155.332 -16.308 168.197 14.868 10.365 169.773 (Enter /mnt/data/applications/G09/g09/l716.exe) PT995.400S Sun Dec 3 14:10:42 2017 -18.81604 -18.81176 -18.77108 -18.76804 -10.04004 -10.03788 -9.93715 -9.93402 -9.91168 -9.89270 -9.88593 -9.88578 -1.02127 -1.01686 -0.94068 -0.93730 -0.76889 -0.71375 -0.65525 -0.62003 -0.61208 -0.56695 -0.53052 -0.50013 -0.47881 -0.44000 -0.43282 -0.41608 -0.41094 -0.39873 -0.38279 -0.37855 -0.35964 -0.35642 -0.35392 -0.34380 -0.33983 -0.33335 -0.31846 -0.31668 -0.29777 -0.29042 -0.28578 -0.27895 -0.27263 -0.23814 -0.23269 -0.06366 -0.04938 0.03369 0.03869 0.08311 0.09267 0.10283 0.10915 0.11349 0.12031 0.13017 0.13582 0.14001 0.14635 0.16156 0.17104 0.17922 0.18459 0.18876 0.19290 0.19836 0.20831 0.21968 0.22470 0.23662 0.24442 0.26650 0.27571 0.29142 0.29476 0.30047 0.32335 0.32984 0.34474 0.35752 0.37822 0.39138 0.39534 0.40923 0.42886 0.43819 0.45161 0.46910 0.47632 0.48610 0.49381 0.50439 0.51488 0.53885 0.54714 0.60070 0.61452 0.62171 0.63974 0.69227 0.73385 0.75260 0.77484 0.79976 0.81495 0.82989 0.83633 0.85246 0.87703 0.88692 0.93036 0.94161 0.96689 0.98547 1.02469 1.05713 1.06907 1.07125 1.08078 1.11241 1.13285 1.13580 1.15023 1.16396 1.18932 1.25277 1.29237 1.29700 1.33840 1.43027 1.61938 1.65970 1.72745 1.77143 22.35267 22.46953 22.53192 22.59409 22.64714 22.65767 22.66438 22.67493 41.44996 41.47027 41.54506 41.55923 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 O O O O C C C C C C C C H H H H H H H H H H H H H H -0.411927 -0.422626 -0.224960 -0.219913 -0.122628 -0.061353 -0.180796 -0.741409 -0.719482 -0.713722 0.125094 0.170471 0.236762 0.257851 0.260418 0.242238 0.218917 0.204241 0.205927 0.235392 0.217861 0.213757 0.250242 0.226025 0.375163 0.378458 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O O C C C C C C C C -0.036764 -0.044168 -0.224960 -0.219913 0.114134 0.196498 0.079622 -0.076013 -0.060302 -0.023699 0.125094 0.170471 0.00000 6.38609498e-01 -3.22835378e-01 6.35735467e-01 1.00378880e+02 -5.03880769e+00 1.01261527e+02 1.91646677e+00 2.74931093e+00 9.11116931e+01 -13.9803 0.0006 0.0007 0.0008 8.0016 12.9942 22.8466 45.1020 71.7280 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 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 21.4493 44.5707 71.7161 84.3229 126.5426 161.4761 166.7793 195.0185 218.5664 229.8322 248.4385 285.6652 303.6575 351.6467 378.3607 416.8418 459.2155 477.3956 577.2135 580.5288 601.0255 636.1039 697.0942 743.4355 758.8014 844.7801 870.0558 918.9706 924.6812 957.4957 979.1117 1023.1264 1029.5387 1041.6198 1089.4033 1113.0281 1136.7854 1160.8868 1173.9867 1208.0177 1240.4743 1255.7817 1273.1125 1315.1437 1327.3296 1350.2935 1367.9908 1379.7210 1396.6035 1402.7992 1463.2121 1466.1371 1477.7526 1479.7764 1480.2528 1498.8508 1650.7041 1669.3401 2971.6343 2974.6913 2999.4796 3012.8595 3028.4463 3037.1628 3062.7650 3072.2832 3077.6276 3086.4878 3094.7184 3107.6798 3494.6725 3508.0702 9.0300 5.6415 3.3150 4.6925 5.9979 3.6113 3.2076 1.0578 1.2445 1.4562 2.0148 4.2328 2.8364 3.3876 2.6770 2.6612 3.3959 3.1322 2.2274 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