Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3396. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 09-Oct-2013 ****************************************** %chk=H:\3rdyearlab\0910\THF\THF.chk Default route: MaxDisk=10GB ---------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity ---------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.18033 0.04918 0. O 0.25004 0.04918 0. C 0.75203 1.38857 0. C -0.42452 2.35874 0. C -1.67587 1.49138 0. H -1.50449 -0.5098 -0.91513 H -1.50449 -0.5098 0.91513 H 1.38887 1.49607 0.91536 H 1.38887 1.49607 -0.91536 H -0.39313 3.01793 0.9019 H -0.39313 3.01793 -0.90191 H -2.30415 1.69333 0.9019 H -2.30415 1.69333 -0.90191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4304 estimate D2E/DX2 ! ! R2 R(1,5) 1.525 estimate D2E/DX2 ! ! R3 R(1,6) 1.1203 estimate D2E/DX2 ! ! R4 R(1,7) 1.1203 estimate D2E/DX2 ! ! R5 R(2,3) 1.4304 estimate D2E/DX2 ! ! R6 R(3,4) 1.525 estimate D2E/DX2 ! ! R7 R(3,8) 1.1203 estimate D2E/DX2 ! ! R8 R(3,9) 1.1203 estimate D2E/DX2 ! ! R9 R(4,5) 1.5226 estimate D2E/DX2 ! ! R10 R(4,10) 1.1176 estimate D2E/DX2 ! ! R11 R(4,11) 1.1176 estimate D2E/DX2 ! ! R12 R(5,12) 1.1176 estimate D2E/DX2 ! ! R13 R(5,13) 1.1176 estimate D2E/DX2 ! ! A1 A(2,1,5) 108.9629 estimate D2E/DX2 ! ! A2 A(2,1,6) 106.8196 estimate D2E/DX2 ! ! A3 A(2,1,7) 106.8196 estimate D2E/DX2 ! ! A4 A(5,1,6) 112.2011 estimate D2E/DX2 ! ! A5 A(5,1,7) 112.2012 estimate D2E/DX2 ! ! A6 A(6,1,7) 109.5484 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.5455 estimate D2E/DX2 ! ! A8 A(2,3,4) 108.9629 estimate D2E/DX2 ! ! A9 A(2,3,8) 106.8196 estimate D2E/DX2 ! ! A10 A(2,3,9) 106.8196 estimate D2E/DX2 ! ! A11 A(4,3,8) 112.1817 estimate D2E/DX2 ! ! A12 A(4,3,9) 112.1816 estimate D2E/DX2 ! ! A13 A(8,3,9) 109.5889 estimate D2E/DX2 ! ! A14 A(3,4,5) 105.7643 estimate D2E/DX2 ! ! A15 A(3,4,10) 110.7069 estimate D2E/DX2 ! ! A16 A(3,4,11) 110.7068 estimate D2E/DX2 ! ! A17 A(5,4,10) 111.045 estimate D2E/DX2 ! ! A18 A(5,4,11) 111.0451 estimate D2E/DX2 ! ! A19 A(10,4,11) 107.6128 estimate D2E/DX2 ! ! A20 A(1,5,4) 105.7644 estimate D2E/DX2 ! ! A21 A(1,5,12) 110.7069 estimate D2E/DX2 ! ! A22 A(1,5,13) 110.7069 estimate D2E/DX2 ! ! A23 A(4,5,12) 111.045 estimate D2E/DX2 ! ! A24 A(4,5,13) 111.045 estimate D2E/DX2 ! ! A25 A(12,5,13) 107.6128 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,3) 121.4173 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -121.4173 estimate D2E/DX2 ! ! D4 D(2,1,5,4) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,5,12) -120.3722 estimate D2E/DX2 ! ! D6 D(2,1,5,13) 120.3722 estimate D2E/DX2 ! ! D7 D(6,1,5,4) -118.0794 estimate D2E/DX2 ! ! D8 D(6,1,5,12) 121.5484 estimate D2E/DX2 ! ! D9 D(6,1,5,13) 2.2928 estimate D2E/DX2 ! ! D10 D(7,1,5,4) 118.0794 estimate D2E/DX2 ! ! D11 D(7,1,5,12) -2.2928 estimate D2E/DX2 ! ! D12 D(7,1,5,13) -121.5484 estimate D2E/DX2 ! ! D13 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D14 D(1,2,3,8) 121.3939 estimate D2E/DX2 ! ! D15 D(1,2,3,9) -121.3939 estimate D2E/DX2 ! ! D16 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D17 D(2,3,4,10) 120.3722 estimate D2E/DX2 ! ! D18 D(2,3,4,11) -120.3722 estimate D2E/DX2 ! ! D19 D(8,3,4,5) -118.0675 estimate D2E/DX2 ! ! D20 D(8,3,4,10) 2.3047 estimate D2E/DX2 ! ! D21 D(8,3,4,11) 121.5603 estimate D2E/DX2 ! ! D22 D(9,3,4,5) 118.0675 estimate D2E/DX2 ! ! D23 D(9,3,4,10) -121.5603 estimate D2E/DX2 ! ! D24 D(9,3,4,11) -2.3047 estimate D2E/DX2 ! ! D25 D(3,4,5,1) 0.0 estimate D2E/DX2 ! ! D26 D(3,4,5,12) 120.1512 estimate D2E/DX2 ! ! D27 D(3,4,5,13) -120.1512 estimate D2E/DX2 ! ! D28 D(10,4,5,1) -120.1511 estimate D2E/DX2 ! ! D29 D(10,4,5,12) 0.0 estimate D2E/DX2 ! ! D30 D(10,4,5,13) 119.6977 estimate D2E/DX2 ! ! D31 D(11,4,5,1) 120.1511 estimate D2E/DX2 ! ! D32 D(11,4,5,12) -119.6977 estimate D2E/DX2 ! ! D33 D(11,4,5,13) -0.0001 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.180328 0.049180 0.000000 2 8 0 0.250043 0.049180 0.000000 3 6 0 0.752034 1.388570 0.000000 4 6 0 -0.424521 2.358737 -0.000001 5 6 0 -1.675872 1.491379 -0.000001 6 1 0 -1.504489 -0.509799 -0.915132 7 1 0 -1.504489 -0.509799 0.915132 8 1 0 1.388873 1.496069 0.915360 9 1 0 1.388873 1.496069 -0.915360 10 1 0 -0.393134 3.017929 0.901902 11 1 0 -0.393132 3.017928 -0.901905 12 1 0 -2.304151 1.693333 0.901902 13 1 0 -2.304151 1.693332 -0.901905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430371 0.000000 3 C 2.351167 1.430371 0.000000 4 C 2.430082 2.406053 1.524961 0.000000 5 C 1.524960 2.406052 2.430082 1.522560 0.000000 6 H 1.120270 2.056285 3.087583 3.198796 2.207159 7 H 1.120270 2.056285 3.087583 3.198796 2.207160 8 H 3.087421 2.056284 1.120270 2.206916 3.198526 9 H 3.087421 2.056284 1.120270 2.206915 3.198526 10 H 3.201027 3.168687 2.186241 1.117564 2.188424 11 H 3.201027 3.168686 2.186240 1.117564 2.188425 12 H 2.186240 3.168686 3.201027 2.188424 1.117564 13 H 2.186240 3.168687 3.201028 2.188425 1.117564 6 7 8 9 10 6 H 0.000000 7 H 1.830264 0.000000 8 H 3.968092 3.520660 0.000000 9 H 3.520660 3.968092 1.830720 0.000000 10 H 4.120872 3.698669 2.343456 2.965476 0.000000 11 H 3.698668 4.120873 2.965476 2.343454 1.803807 12 H 2.965613 2.343806 3.698313 4.120653 2.325197 13 H 2.343805 2.965614 4.120654 3.698313 2.942832 11 12 13 11 H 0.000000 12 H 2.942833 0.000000 13 H 2.325199 1.803807 0.000000 Stoichiometry C4H8O Framework group C1[X(C4H8O)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.175872 -0.448219 0.000000 2 8 0 0.000832 -1.263842 0.000000 3 6 0 -1.175295 -0.449787 0.000000 4 6 0 -0.761970 1.018092 0.000001 5 6 0 0.760590 1.019106 0.000001 6 1 0 1.760908 -0.722574 0.915132 7 1 0 1.760908 -0.722574 -0.915132 8 1 0 -1.759752 -0.724615 -0.915360 9 1 0 -1.759752 -0.724615 0.915360 10 1 0 -1.163637 1.541716 -0.901902 11 1 0 -1.163638 1.541714 0.901905 12 1 0 1.161559 1.543266 -0.901902 13 1 0 1.161560 1.543265 0.901905 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0510728 6.8758458 3.8326215 Standard basis: 6-31G(d,p) (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 196 primitive gaussians, 115 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 188.8565659444 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 115 RedAO= T EigKep= 2.94D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23243465. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -232.450879886 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 2.0100 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.12993 -10.22695 -10.22694 -10.19146 -10.19124 Alpha occ. eigenvalues -- -1.01703 -0.78076 -0.73086 -0.58568 -0.58250 Alpha occ. eigenvalues -- -0.49344 -0.47951 -0.42188 -0.41495 -0.40327 Alpha occ. eigenvalues -- -0.35731 -0.34408 -0.31792 -0.31112 -0.23213 Alpha virt. eigenvalues -- 0.07018 0.08757 0.12754 0.14607 0.15182 Alpha virt. eigenvalues -- 0.15317 0.15706 0.18903 0.21071 0.22287 Alpha virt. eigenvalues -- 0.25443 0.30793 0.34662 0.50537 0.53829 Alpha virt. eigenvalues -- 0.55493 0.57065 0.57253 0.58200 0.64222 Alpha virt. eigenvalues -- 0.65813 0.68691 0.71545 0.72945 0.77059 Alpha virt. eigenvalues -- 0.80908 0.82444 0.83138 0.83482 0.87106 Alpha virt. eigenvalues -- 0.88294 0.90399 0.91121 1.00578 1.00826 Alpha virt. eigenvalues -- 1.01824 1.15387 1.19263 1.33271 1.37813 Alpha virt. eigenvalues -- 1.43828 1.60646 1.60892 1.66032 1.69507 Alpha virt. eigenvalues -- 1.69716 1.77273 1.80877 1.82728 1.88469 Alpha virt. eigenvalues -- 1.89851 1.90506 1.95297 1.97075 2.00669 Alpha virt. eigenvalues -- 2.03618 2.04458 2.07717 2.18133 2.18890 Alpha virt. eigenvalues -- 2.21777 2.27692 2.28035 2.32427 2.37792 Alpha virt. eigenvalues -- 2.43167 2.48863 2.49140 2.52537 2.52965 Alpha virt. eigenvalues -- 2.56205 2.64527 2.65738 2.69016 2.71652 Alpha virt. eigenvalues -- 2.72047 2.74105 2.75316 2.91479 2.94234 Alpha virt. eigenvalues -- 2.97037 3.06282 3.13807 3.18824 3.26155 Alpha virt. eigenvalues -- 3.31508 3.32350 3.36390 3.44100 3.54503 Alpha virt. eigenvalues -- 3.98453 4.28213 4.37601 4.56171 4.73285 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.721474 0.264345 -0.062644 -0.074830 0.351888 0.380489 2 O 0.264345 8.241475 0.264363 -0.042879 -0.042885 -0.045838 3 C -0.062644 0.264363 4.721451 0.351865 -0.074827 0.004685 4 C -0.074830 -0.042879 0.351865 5.001463 0.369013 0.002930 5 C 0.351888 -0.042885 -0.074827 0.369013 5.001385 -0.039474 6 H 0.380489 -0.045838 0.004685 0.002930 -0.039474 0.664309 7 H 0.380489 -0.045838 0.004685 0.002930 -0.039474 -0.053090 8 H 0.004688 -0.045847 0.380493 -0.039497 0.002932 -0.000530 9 H 0.004688 -0.045847 0.380493 -0.039497 0.002932 0.000724 10 H 0.004456 0.002057 -0.030850 0.379832 -0.032103 -0.000147 11 H 0.004456 0.002057 -0.030850 0.379832 -0.032103 -0.000014 12 H -0.030848 0.002057 0.004456 -0.032103 0.379829 0.004322 13 H -0.030848 0.002057 0.004456 -0.032103 0.379829 -0.009683 7 8 9 10 11 12 1 C 0.380489 0.004688 0.004688 0.004456 0.004456 -0.030848 2 O -0.045838 -0.045847 -0.045847 0.002057 0.002057 0.002057 3 C 0.004685 0.380493 0.380493 -0.030850 -0.030850 0.004456 4 C 0.002930 -0.039497 -0.039497 0.379832 0.379832 -0.032103 5 C -0.039474 0.002932 0.002932 -0.032103 -0.032103 0.379829 6 H -0.053090 -0.000530 0.000724 -0.000147 -0.000014 0.004322 7 H 0.664309 0.000724 -0.000530 -0.000014 -0.000147 -0.009683 8 H 0.000724 0.664269 -0.053033 -0.009688 0.004323 -0.000014 9 H -0.000530 -0.053033 0.664270 0.004323 -0.009688 -0.000148 10 H -0.000014 -0.009688 0.004323 0.615707 -0.034337 -0.011913 11 H -0.000147 0.004323 -0.009688 -0.034337 0.615707 0.004314 12 H -0.009683 -0.000014 -0.000148 -0.011913 0.004314 0.615696 13 H 0.004322 -0.000148 -0.000014 0.004314 -0.011913 -0.034336 13 1 C -0.030848 2 O 0.002057 3 C 0.004456 4 C -0.032103 5 C 0.379829 6 H -0.009683 7 H 0.004322 8 H -0.000148 9 H -0.000014 10 H 0.004314 11 H -0.011913 12 H -0.034336 13 H 0.615696 Mulliken charges: 1 1 C 0.082198 2 O -0.509276 3 C 0.082224 4 C -0.226957 5 C -0.226943 6 H 0.091317 7 H 0.091317 8 H 0.091328 9 H 0.091328 10 H 0.108362 11 H 0.108362 12 H 0.108370 13 H 0.108370 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.264832 2 O -0.509276 3 C 0.264881 4 C -0.010233 5 C -0.010203 Electronic spatial extent (au): = 381.8518 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0012 Y= 1.8597 Z= 0.0000 Tot= 1.8597 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.6213 YY= -34.6777 ZZ= -30.4452 XY= 0.0028 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9601 YY= -3.0963 ZZ= 1.1362 XY= 0.0028 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0083 YYY= 0.4433 ZZZ= 0.0000 XYY= -0.0029 XXY= -3.0784 XXZ= 0.0000 XZZ= -0.0014 YZZ= -0.5838 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -233.9112 YYYY= -221.9088 ZZZZ= -58.9372 XXXY= -0.0121 XXXZ= 0.0000 YYYX= 0.0053 YYYZ= -0.0001 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -72.4786 XXZZ= -45.0523 YYZZ= -43.0303 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0004 N-N= 1.888565659444D+02 E-N=-9.185469310609D+02 KE= 2.301601212753D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002889167 -0.024643760 -0.000000099 2 8 -0.004738163 0.006843386 0.000000012 3 6 0.021986501 -0.011329999 -0.000000035 4 6 0.004647795 0.027191230 -0.000000099 5 6 -0.027107335 0.005175998 -0.000000236 6 1 -0.000754208 0.004969136 0.013260552 7 1 -0.000754241 0.004969217 -0.013260527 8 1 -0.004338083 0.002437053 -0.013304292 9 1 -0.004338029 0.002437001 0.013304317 10 1 -0.000037567 -0.006704561 -0.013119329 11 1 -0.000037713 -0.006704631 0.013119462 12 1 0.006290834 -0.002320009 -0.013119317 13 1 0.006291042 -0.002320059 0.013119592 ------------------------------------------------------------------- Cartesian Forces: Max 0.027191230 RMS 0.010733741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014543846 RMS 0.005485430 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00472 0.00821 0.02753 0.03179 0.04540 Eigenvalues --- 0.05034 0.05149 0.05514 0.05762 0.05826 Eigenvalues --- 0.07266 0.07266 0.07817 0.10150 0.11451 Eigenvalues --- 0.11587 0.11596 0.12643 0.21842 0.22968 Eigenvalues --- 0.28565 0.29415 0.29933 0.31536 0.31536 Eigenvalues --- 0.31536 0.31536 0.31812 0.31812 0.31812 Eigenvalues --- 0.31812 0.39306 0.40030 RFO step: Lambda=-7.86617473D-03 EMin= 4.72275479D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02336893 RMS(Int)= 0.00038587 Iteration 2 RMS(Cart)= 0.00035480 RMS(Int)= 0.00012862 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00012862 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70301 0.00148 0.00000 0.00349 0.00349 2.70650 R2 2.88176 0.00908 0.00000 0.02962 0.02962 2.91137 R3 2.11700 -0.01309 0.00000 -0.04051 -0.04051 2.07649 R4 2.11700 -0.01309 0.00000 -0.04051 -0.04051 2.07649 R5 2.70301 0.00148 0.00000 0.00348 0.00348 2.70649 R6 2.88176 0.00910 0.00000 0.02968 0.02968 2.91144 R7 2.11700 -0.01310 0.00000 -0.04054 -0.04054 2.07647 R8 2.11700 -0.01310 0.00000 -0.04054 -0.04054 2.07647 R9 2.87722 0.01419 0.00000 0.04601 0.04600 2.92322 R10 2.11189 -0.01454 0.00000 -0.04461 -0.04461 2.06728 R11 2.11189 -0.01454 0.00000 -0.04461 -0.04461 2.06728 R12 2.11189 -0.01454 0.00000 -0.04461 -0.04461 2.06728 R13 2.11189 -0.01454 0.00000 -0.04461 -0.04461 2.06728 A1 1.90176 -0.00389 0.00000 -0.01213 -0.01206 1.88970 A2 1.86435 0.00351 0.00000 0.03395 0.03393 1.89829 A3 1.86435 0.00351 0.00000 0.03395 0.03393 1.89829 A4 1.95828 0.00007 0.00000 -0.00630 -0.00643 1.95185 A5 1.95828 0.00007 0.00000 -0.00630 -0.00643 1.95185 A6 1.91198 -0.00293 0.00000 -0.03867 -0.03928 1.87270 A7 1.92938 0.00889 0.00000 0.02870 0.02867 1.95805 A8 1.90176 -0.00391 0.00000 -0.01217 -0.01210 1.88966 A9 1.86435 0.00350 0.00000 0.03394 0.03392 1.89827 A10 1.86435 0.00350 0.00000 0.03394 0.03392 1.89827 A11 1.95794 0.00011 0.00000 -0.00602 -0.00614 1.95180 A12 1.95794 0.00011 0.00000 -0.00601 -0.00614 1.95180 A13 1.91269 -0.00299 0.00000 -0.03920 -0.03980 1.87288 A14 1.84594 -0.00054 0.00000 -0.00219 -0.00224 1.84369 A15 1.93220 0.00034 0.00000 0.00380 0.00380 1.93600 A16 1.93220 0.00034 0.00000 0.00380 0.00380 1.93600 A17 1.93810 0.00066 0.00000 0.00768 0.00769 1.94579 A18 1.93810 0.00066 0.00000 0.00768 0.00769 1.94579 A19 1.87820 -0.00140 0.00000 -0.01993 -0.01993 1.85827 A20 1.84594 -0.00055 0.00000 -0.00221 -0.00226 1.84367 A21 1.93220 0.00034 0.00000 0.00379 0.00379 1.93599 A22 1.93220 0.00034 0.00000 0.00379 0.00379 1.93599 A23 1.93810 0.00066 0.00000 0.00770 0.00771 1.94581 A24 1.93810 0.00066 0.00000 0.00770 0.00771 1.94581 A25 1.87820 -0.00140 0.00000 -0.01992 -0.01992 1.85828 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.11913 -0.00004 0.00000 0.00555 0.00532 2.12445 D3 -2.11913 0.00004 0.00000 -0.00555 -0.00532 -2.12445 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.10089 -0.00065 0.00000 -0.00999 -0.00999 -2.11088 D6 2.10089 0.00065 0.00000 0.00999 0.00999 2.11088 D7 -2.06087 -0.00188 0.00000 -0.03041 -0.03030 -2.09117 D8 2.12142 -0.00254 0.00000 -0.04041 -0.04029 2.08113 D9 0.04002 -0.00123 0.00000 -0.02042 -0.02030 0.01971 D10 2.06087 0.00188 0.00000 0.03041 0.03030 2.09117 D11 -0.04002 0.00123 0.00000 0.02042 0.02030 -0.01971 D12 -2.12142 0.00254 0.00000 0.04041 0.04029 -2.08113 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.11872 -0.00001 0.00000 0.00585 0.00563 2.12435 D15 -2.11872 0.00001 0.00000 -0.00585 -0.00563 -2.12435 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 2.10089 0.00065 0.00000 0.00999 0.00999 2.11088 D18 -2.10089 -0.00065 0.00000 -0.00999 -0.00999 -2.11088 D19 -2.06067 -0.00189 0.00000 -0.03054 -0.03042 -2.09109 D20 0.04022 -0.00124 0.00000 -0.02055 -0.02044 0.01979 D21 2.12163 -0.00254 0.00000 -0.04053 -0.04041 2.08122 D22 2.06067 0.00189 0.00000 0.03054 0.03042 2.09109 D23 -2.12163 0.00254 0.00000 0.04053 0.04041 -2.08122 D24 -0.04022 0.00124 0.00000 0.02055 0.02044 -0.01979 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.09703 0.00045 0.00000 0.00745 0.00745 2.10449 D27 -2.09703 -0.00045 0.00000 -0.00745 -0.00745 -2.10449 D28 -2.09703 -0.00045 0.00000 -0.00747 -0.00747 -2.10450 D29 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D30 2.08912 -0.00089 0.00000 -0.01492 -0.01492 2.07420 D31 2.09703 0.00045 0.00000 0.00747 0.00747 2.10450 D32 -2.08912 0.00089 0.00000 0.01492 0.01492 -2.07420 D33 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 Item Value Threshold Converged? Maximum Force 0.014544 0.000450 NO RMS Force 0.005485 0.000300 NO Maximum Displacement 0.057281 0.001800 NO RMS Displacement 0.023303 0.001200 NO Predicted change in Energy=-4.089700D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.184115 0.031668 0.000000 2 8 0 0.247958 0.052204 0.000000 3 6 0 0.769758 1.385981 0.000000 4 6 0 -0.416727 2.368789 -0.000001 5 6 0 -1.688072 1.487545 -0.000001 6 1 0 -1.529696 -0.520403 -0.885001 7 1 0 -1.529696 -0.520403 0.885001 8 1 0 1.407899 1.515851 0.885048 9 1 0 1.407900 1.515850 -0.885048 10 1 0 -0.382435 3.022651 0.876370 11 1 0 -0.382434 3.022650 -0.876373 12 1 0 -2.312391 1.684865 0.876371 13 1 0 -2.312391 1.684864 -0.876374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.432220 0.000000 3 C 2.377348 1.432214 0.000000 4 C 2.459881 2.410056 1.540667 0.000000 5 C 1.540632 2.410065 2.459927 1.546903 0.000000 6 H 1.098834 2.066678 3.115287 3.220149 2.200037 7 H 1.098834 2.066678 3.115287 3.220149 2.200037 8 H 3.115228 2.066648 1.098818 2.200017 3.220116 9 H 3.115228 2.066648 1.098818 2.200016 3.220116 10 H 3.218182 3.160534 2.185008 1.093955 2.197559 11 H 3.218182 3.160534 2.185008 1.093955 2.197559 12 H 2.184970 3.160537 3.218229 2.197573 1.093955 13 H 2.184969 3.160537 3.218230 2.197573 1.093955 6 7 8 9 10 6 H 0.000000 7 H 1.770001 0.000000 8 H 3.988592 3.574324 0.000000 9 H 3.574325 3.988592 1.770096 0.000000 10 H 4.119693 3.724180 2.340047 2.928880 0.000000 11 H 3.724180 4.119693 2.928880 2.340046 1.752742 12 H 2.928865 2.340062 3.724138 4.119676 2.348277 13 H 2.340062 2.928865 4.119676 3.724138 2.930276 11 12 13 11 H 0.000000 12 H 2.930276 0.000000 13 H 2.348277 1.752745 0.000000 Stoichiometry C4H8O Framework group C1[X(C4H8O)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.188616 -0.459872 0.000000 2 8 0 -0.000129 -1.258707 -0.000001 3 6 0 -1.188731 -0.459669 0.000000 4 6 0 -0.773348 1.023945 0.000001 5 6 0 0.773555 1.023797 0.000001 6 1 0 1.787118 -0.716786 0.885000 7 1 0 1.787118 -0.716785 -0.885001 8 1 0 -1.787206 -0.716415 -0.885049 9 1 0 -1.787206 -0.716415 0.885048 10 1 0 -1.173975 1.541835 -0.876370 11 1 0 -1.173975 1.541834 0.876372 12 1 0 1.174302 1.541593 -0.876371 13 1 0 1.174302 1.541592 0.876373 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9272507 6.8916735 3.7776998 Standard basis: 6-31G(d,p) (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 196 primitive gaussians, 115 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 188.4316987011 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 115 RedAO= T EigKep= 3.19D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "H:\3rdyearlab\0910\THF\THF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000378 Ang= 0.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23243465. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -232.454816334 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005580580 -0.000654468 0.000000003 2 8 -0.001555937 0.002235236 -0.000000004 3 6 -0.001389103 -0.005446221 -0.000000009 4 6 -0.000237538 0.002884228 -0.000000005 5 6 -0.002615591 0.001237286 -0.000000013 6 1 0.000321443 0.000339876 0.000064123 7 1 0.000321431 0.000339871 -0.000064115 8 1 -0.000415420 -0.000179040 -0.000067548 9 1 -0.000415413 -0.000179046 0.000067559 10 1 -0.000515686 -0.000573027 0.000192171 11 1 -0.000515712 -0.000573025 -0.000192169 12 1 0.000718469 0.000284160 0.000192129 13 1 0.000718477 0.000284171 -0.000192123 ------------------------------------------------------------------- Cartesian Forces: Max 0.005580580 RMS 0.001525184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004073440 RMS 0.000894937 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.94D-03 DEPred=-4.09D-03 R= 9.63D-01 TightC=F SS= 1.41D+00 RLast= 2.04D-01 DXNew= 5.0454D-01 6.1171D-01 Trust test= 9.63D-01 RLast= 2.04D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00473 0.00829 0.02739 0.03134 0.04505 Eigenvalues --- 0.05009 0.05130 0.05508 0.05971 0.06137 Eigenvalues --- 0.07288 0.07323 0.07810 0.10151 0.11406 Eigenvalues --- 0.11422 0.11442 0.12640 0.21781 0.23445 Eigenvalues --- 0.27814 0.28568 0.29833 0.31335 0.31536 Eigenvalues --- 0.31536 0.31536 0.31751 0.31812 0.31812 Eigenvalues --- 0.31812 0.40072 0.41285 RFO step: Lambda=-2.00288234D-04 EMin= 4.72530537D-03 Quartic linear search produced a step of -0.00999. Iteration 1 RMS(Cart)= 0.00493942 RMS(Int)= 0.00001185 Iteration 2 RMS(Cart)= 0.00000903 RMS(Int)= 0.00000827 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000827 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70650 -0.00407 -0.00003 -0.01050 -0.01054 2.69596 R2 2.91137 0.00177 -0.00030 0.00732 0.00702 2.91840 R3 2.07649 -0.00032 0.00040 -0.00252 -0.00211 2.07438 R4 2.07649 -0.00032 0.00040 -0.00252 -0.00211 2.07438 R5 2.70649 -0.00406 -0.00003 -0.01048 -0.01053 2.69597 R6 2.91144 0.00176 -0.00030 0.00727 0.00698 2.91842 R7 2.07647 -0.00032 0.00041 -0.00250 -0.00209 2.07437 R8 2.07647 -0.00032 0.00041 -0.00250 -0.00209 2.07437 R9 2.92322 -0.00120 -0.00046 -0.00094 -0.00139 2.92183 R10 2.06728 -0.00020 0.00045 -0.00229 -0.00185 2.06543 R11 2.06728 -0.00020 0.00045 -0.00229 -0.00185 2.06543 R12 2.06728 -0.00020 0.00045 -0.00229 -0.00185 2.06543 R13 2.06728 -0.00020 0.00045 -0.00229 -0.00185 2.06543 A1 1.88970 0.00163 0.00012 0.00664 0.00676 1.89646 A2 1.89829 -0.00062 -0.00034 -0.00164 -0.00198 1.89631 A3 1.89829 -0.00062 -0.00034 -0.00164 -0.00198 1.89631 A4 1.95185 -0.00041 0.00006 -0.00197 -0.00191 1.94994 A5 1.95185 -0.00041 0.00006 -0.00197 -0.00191 1.94994 A6 1.87270 0.00039 0.00039 0.00045 0.00085 1.87355 A7 1.95805 -0.00061 -0.00029 -0.00392 -0.00422 1.95383 A8 1.88966 0.00163 0.00012 0.00667 0.00679 1.89646 A9 1.89827 -0.00062 -0.00034 -0.00162 -0.00195 1.89632 A10 1.89827 -0.00062 -0.00034 -0.00162 -0.00195 1.89632 A11 1.95180 -0.00041 0.00006 -0.00193 -0.00187 1.94993 A12 1.95180 -0.00041 0.00006 -0.00193 -0.00187 1.94993 A13 1.87288 0.00038 0.00040 0.00028 0.00068 1.87357 A14 1.84369 -0.00133 0.00002 -0.00471 -0.00468 1.83901 A15 1.93600 0.00058 -0.00004 0.00318 0.00312 1.93912 A16 1.93600 0.00058 -0.00004 0.00318 0.00312 1.93912 A17 1.94579 0.00005 -0.00008 -0.00369 -0.00376 1.94203 A18 1.94579 0.00005 -0.00008 -0.00369 -0.00376 1.94203 A19 1.85827 0.00010 0.00020 0.00569 0.00587 1.86414 A20 1.84367 -0.00132 0.00002 -0.00468 -0.00465 1.83902 A21 1.93599 0.00058 -0.00004 0.00319 0.00313 1.93912 A22 1.93599 0.00058 -0.00004 0.00319 0.00313 1.93912 A23 1.94581 0.00005 -0.00008 -0.00371 -0.00379 1.94202 A24 1.94581 0.00005 -0.00008 -0.00371 -0.00379 1.94202 A25 1.85828 0.00010 0.00020 0.00568 0.00586 1.86414 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.12445 0.00011 -0.00005 0.00063 0.00058 2.12503 D3 -2.12445 -0.00011 0.00005 -0.00063 -0.00058 -2.12503 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.11088 0.00043 0.00010 0.00558 0.00568 -2.10520 D6 2.11088 -0.00043 -0.00010 -0.00558 -0.00568 2.10520 D7 -2.09117 -0.00004 0.00030 -0.00109 -0.00079 -2.09196 D8 2.08113 0.00039 0.00040 0.00449 0.00490 2.08603 D9 0.01971 -0.00047 0.00020 -0.00666 -0.00647 0.01324 D10 2.09117 0.00004 -0.00030 0.00109 0.00079 2.09196 D11 -0.01971 0.00047 -0.00020 0.00666 0.00647 -0.01324 D12 -2.08113 -0.00039 -0.00040 -0.00449 -0.00490 -2.08603 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.12435 0.00012 -0.00006 0.00072 0.00066 2.12501 D15 -2.12435 -0.00012 0.00006 -0.00072 -0.00066 -2.12501 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 2.11088 -0.00043 -0.00010 -0.00557 -0.00568 2.10520 D18 -2.11088 0.00043 0.00010 0.00557 0.00568 -2.10520 D19 -2.09109 -0.00004 0.00030 -0.00117 -0.00086 -2.09195 D20 0.01979 -0.00047 0.00020 -0.00674 -0.00654 0.01325 D21 2.08122 0.00039 0.00040 0.00441 0.00482 2.08603 D22 2.09109 0.00004 -0.00030 0.00117 0.00086 2.09195 D23 -2.08122 -0.00039 -0.00040 -0.00441 -0.00482 -2.08603 D24 -0.01979 0.00047 -0.00020 0.00674 0.00654 -0.01325 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.10449 -0.00009 -0.00007 -0.00112 -0.00119 2.10330 D27 -2.10449 0.00009 0.00007 0.00112 0.00119 -2.10330 D28 -2.10450 0.00010 0.00007 0.00114 0.00121 -2.10329 D29 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 D30 2.07420 0.00019 0.00015 0.00226 0.00240 2.07660 D31 2.10450 -0.00010 -0.00007 -0.00114 -0.00121 2.10329 D32 -2.07420 -0.00019 -0.00015 -0.00226 -0.00240 -2.07660 D33 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 Item Value Threshold Converged? Maximum Force 0.004073 0.000450 NO RMS Force 0.000895 0.000300 NO Maximum Displacement 0.014568 0.001800 NO RMS Displacement 0.004939 0.001200 NO Predicted change in Energy=-1.007137D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.177664 0.033402 0.000000 2 8 0 0.248869 0.050860 0.000000 3 6 0 0.765820 1.380549 0.000000 4 6 0 -0.418893 2.371257 -0.000001 5 6 0 -1.689625 1.490423 -0.000001 6 1 0 -1.521987 -0.518233 -0.884375 7 1 0 -1.521987 -0.518232 0.884375 8 1 0 1.403189 1.509404 0.884378 9 1 0 1.403190 1.509403 -0.884378 10 1 0 -0.387614 3.022110 0.877503 11 1 0 -0.387614 3.022109 -0.877506 12 1 0 -2.310064 1.689531 0.877502 13 1 0 -2.310063 1.689530 -0.877505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.426640 0.000000 3 C 2.364728 1.426644 0.000000 4 C 2.457906 2.414571 1.544360 0.000000 5 C 1.544349 2.414561 2.457903 1.546166 0.000000 6 H 1.097715 2.059591 3.101863 3.216844 2.201118 7 H 1.097715 2.059591 3.101863 3.216844 2.201118 8 H 3.101856 2.059595 1.097710 2.201113 3.216829 9 H 3.101856 2.059595 1.097710 2.201113 3.216829 10 H 3.213497 3.162823 2.189782 1.092978 2.193470 11 H 3.213497 3.162823 2.189782 1.092978 2.193470 12 H 2.189772 3.162814 3.213494 2.193466 1.092978 13 H 2.189772 3.162814 3.213494 2.193466 1.092978 6 7 8 9 10 6 H 0.000000 7 H 1.768751 0.000000 8 H 3.974475 3.559208 0.000000 9 H 3.559209 3.974475 1.768756 0.000000 10 H 4.114005 3.717643 2.344206 2.932488 0.000000 11 H 3.717643 4.114005 2.932488 2.344206 1.755009 12 H 2.932490 2.344211 3.717626 4.113991 2.339141 13 H 2.344211 2.932490 4.113991 3.717626 2.924317 11 12 13 11 H 0.000000 12 H 2.924317 0.000000 13 H 2.339141 1.755007 0.000000 Stoichiometry C4H8O Framework group C1[X(C4H8O)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.182384 -0.461921 0.000000 2 8 0 0.000060 -1.260302 -0.000001 3 6 0 -1.182344 -0.462033 0.000000 4 6 0 -0.773131 1.027125 0.000001 5 6 0 0.773035 1.027188 0.000001 6 1 0 1.779640 -0.719107 0.884375 7 1 0 1.779640 -0.719106 -0.884376 8 1 0 -1.779568 -0.719259 -0.884379 9 1 0 -1.779569 -0.719260 0.884377 10 1 0 -1.169643 1.544200 -0.877503 11 1 0 -1.169642 1.544199 0.877505 12 1 0 1.169498 1.544300 -0.877503 13 1 0 1.169498 1.544299 0.877504 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9770942 6.8612904 3.7834473 Standard basis: 6-31G(d,p) (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 196 primitive gaussians, 115 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 188.6054850305 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 115 RedAO= T EigKep= 3.19D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "H:\3rdyearlab\0910\THF\THF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000072 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23243465. 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. SCF Done: E(RB3LYP) = -232.454914966 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001581493 -0.000699526 0.000000003 2 8 -0.001331446 0.001925773 -0.000000005 3 6 0.000091059 -0.001723709 0.000000002 4 6 0.000240500 0.000295977 0.000000002 5 6 -0.000365495 -0.000115860 0.000000008 6 1 -0.000450726 -0.000059306 -0.000451595 7 1 -0.000450725 -0.000059307 0.000451594 8 1 0.000216567 0.000400546 0.000452909 9 1 0.000216568 0.000400543 -0.000452906 10 1 0.000151835 -0.000029867 0.000378610 11 1 0.000151833 -0.000029866 -0.000378614 12 1 -0.000025728 -0.000152701 0.000378663 13 1 -0.000025734 -0.000152697 -0.000378671 ------------------------------------------------------------------- Cartesian Forces: Max 0.001925773 RMS 0.000600410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001183672 RMS 0.000306615 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -9.86D-05 DEPred=-1.01D-04 R= 9.79D-01 TightC=F SS= 1.41D+00 RLast= 3.34D-02 DXNew= 8.4853D-01 1.0024D-01 Trust test= 9.79D-01 RLast= 3.34D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00473 0.00829 0.02735 0.03157 0.04524 Eigenvalues --- 0.04989 0.05038 0.05150 0.05977 0.06140 Eigenvalues --- 0.07235 0.07508 0.07761 0.10125 0.11309 Eigenvalues --- 0.11454 0.11480 0.12657 0.21789 0.25050 Eigenvalues --- 0.26532 0.28558 0.31174 0.31536 0.31536 Eigenvalues --- 0.31536 0.31689 0.31812 0.31812 0.31812 Eigenvalues --- 0.35486 0.37877 0.40063 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.33384332D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.97867 0.02133 Iteration 1 RMS(Cart)= 0.00141247 RMS(Int)= 0.00000291 Iteration 2 RMS(Cart)= 0.00000248 RMS(Int)= 0.00000198 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69596 -0.00081 0.00022 -0.00383 -0.00361 2.69235 R2 2.91840 -0.00008 -0.00015 0.00107 0.00092 2.91932 R3 2.07438 0.00054 0.00005 0.00118 0.00122 2.07560 R4 2.07438 0.00054 0.00005 0.00118 0.00122 2.07560 R5 2.69597 -0.00081 0.00022 -0.00384 -0.00361 2.69235 R6 2.91842 -0.00009 -0.00015 0.00105 0.00090 2.91932 R7 2.07437 0.00054 0.00004 0.00119 0.00123 2.07560 R8 2.07437 0.00054 0.00004 0.00119 0.00123 2.07560 R9 2.92183 0.00067 0.00003 0.00235 0.00238 2.92421 R10 2.06543 0.00029 0.00004 0.00044 0.00048 2.06591 R11 2.06543 0.00029 0.00004 0.00044 0.00048 2.06591 R12 2.06543 0.00029 0.00004 0.00044 0.00048 2.06591 R13 2.06543 0.00029 0.00004 0.00044 0.00048 2.06591 A1 1.89646 -0.00056 -0.00014 -0.00119 -0.00133 1.89513 A2 1.89631 0.00042 0.00004 0.00275 0.00279 1.89911 A3 1.89631 0.00042 0.00004 0.00275 0.00279 1.89911 A4 1.94994 -0.00015 0.00004 -0.00233 -0.00229 1.94765 A5 1.94994 -0.00015 0.00004 -0.00233 -0.00229 1.94765 A6 1.87355 0.00008 -0.00002 0.00065 0.00063 1.87418 A7 1.95383 0.00118 0.00009 0.00369 0.00378 1.95761 A8 1.89646 -0.00056 -0.00014 -0.00118 -0.00133 1.89513 A9 1.89632 0.00041 0.00004 0.00275 0.00279 1.89911 A10 1.89632 0.00041 0.00004 0.00275 0.00279 1.89911 A11 1.94993 -0.00015 0.00004 -0.00231 -0.00227 1.94766 A12 1.94993 -0.00015 0.00004 -0.00231 -0.00227 1.94766 A13 1.87357 0.00008 -0.00001 0.00061 0.00059 1.87416 A14 1.83901 -0.00003 0.00010 -0.00065 -0.00056 1.83846 A15 1.93912 -0.00011 -0.00007 -0.00118 -0.00125 1.93787 A16 1.93912 -0.00011 -0.00007 -0.00118 -0.00125 1.93787 A17 1.94203 0.00006 0.00008 -0.00015 -0.00007 1.94196 A18 1.94203 0.00006 0.00008 -0.00015 -0.00007 1.94196 A19 1.86414 0.00013 -0.00013 0.00317 0.00305 1.86719 A20 1.83902 -0.00003 0.00010 -0.00066 -0.00056 1.83846 A21 1.93912 -0.00011 -0.00007 -0.00118 -0.00124 1.93788 A22 1.93912 -0.00011 -0.00007 -0.00118 -0.00124 1.93788 A23 1.94202 0.00006 0.00008 -0.00014 -0.00006 1.94196 A24 1.94202 0.00006 0.00008 -0.00014 -0.00006 1.94196 A25 1.86414 0.00013 -0.00013 0.00317 0.00305 1.86719 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.12503 -0.00027 -0.00001 -0.00189 -0.00191 2.12312 D3 -2.12503 0.00027 0.00001 0.00189 0.00191 -2.12312 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.10520 0.00001 -0.00012 0.00122 0.00110 -2.10410 D6 2.10520 -0.00001 0.00012 -0.00122 -0.00110 2.10410 D7 -2.09196 -0.00006 0.00002 -0.00120 -0.00118 -2.09314 D8 2.08603 -0.00005 -0.00010 0.00002 -0.00008 2.08595 D9 0.01324 -0.00007 0.00014 -0.00242 -0.00228 0.01096 D10 2.09196 0.00006 -0.00002 0.00120 0.00118 2.09314 D11 -0.01324 0.00007 -0.00014 0.00242 0.00228 -0.01096 D12 -2.08603 0.00005 0.00010 -0.00002 0.00008 -2.08595 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.12501 -0.00027 -0.00001 -0.00186 -0.00188 2.12313 D15 -2.12501 0.00027 0.00001 0.00186 0.00188 -2.12313 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 2.10520 -0.00001 0.00012 -0.00122 -0.00110 2.10410 D18 -2.10520 0.00001 -0.00012 0.00122 0.00110 -2.10410 D19 -2.09195 -0.00006 0.00002 -0.00121 -0.00119 -2.09315 D20 0.01325 -0.00007 0.00014 -0.00243 -0.00229 0.01095 D21 2.08603 -0.00005 -0.00010 0.00001 -0.00009 2.08594 D22 2.09195 0.00006 -0.00002 0.00121 0.00119 2.09315 D23 -2.08603 0.00005 0.00010 -0.00001 0.00009 -2.08594 D24 -0.01325 0.00007 -0.00014 0.00243 0.00229 -0.01095 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.10330 -0.00012 0.00003 -0.00190 -0.00188 2.10142 D27 -2.10330 0.00012 -0.00003 0.00190 0.00188 -2.10142 D28 -2.10329 0.00012 -0.00003 0.00190 0.00188 -2.10141 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.07660 0.00023 -0.00005 0.00381 0.00376 2.08036 D31 2.10329 -0.00012 0.00003 -0.00190 -0.00188 2.10141 D32 -2.07660 -0.00023 0.00005 -0.00381 -0.00376 -2.08036 D33 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 Item Value Threshold Converged? Maximum Force 0.001184 0.000450 NO RMS Force 0.000307 0.000300 NO Maximum Displacement 0.003934 0.001800 NO RMS Displacement 0.001412 0.001200 NO Predicted change in Energy=-1.477297D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.177160 0.032807 0.000000 2 8 0 0.247428 0.052941 0.000000 3 6 0 0.766193 1.379872 0.000000 4 6 0 -0.418331 2.371548 -0.000001 5 6 0 -1.690102 1.489999 -0.000001 6 1 0 -1.523575 -0.517639 -0.885100 7 1 0 -1.523576 -0.517639 0.885100 8 1 0 1.403205 1.511098 0.885095 9 1 0 1.403206 1.511098 -0.885094 10 1 0 -0.386167 3.021169 0.878700 11 1 0 -0.386166 3.021167 -0.878703 12 1 0 -2.309698 1.687846 0.878700 13 1 0 -2.309698 1.687846 -0.878702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424731 0.000000 3 C 2.364572 1.424732 0.000000 4 C 2.458766 2.412296 1.544836 0.000000 5 C 1.544835 2.412293 2.458762 1.547426 0.000000 6 H 1.098361 2.060441 3.102739 3.217509 2.200396 7 H 1.098361 2.060441 3.102739 3.217509 2.200396 8 H 3.102744 2.060445 1.098361 2.200400 3.217512 9 H 3.102744 2.060445 1.098361 2.200400 3.217512 10 H 3.213735 3.159736 2.189498 1.093233 2.194731 11 H 3.213734 3.159735 2.189498 1.093233 2.194731 12 H 2.189500 3.159734 3.213731 2.194728 1.093233 13 H 2.189500 3.159734 3.213731 2.194728 1.093233 6 7 8 9 10 6 H 0.000000 7 H 1.770200 0.000000 8 H 3.976859 3.561154 0.000000 9 H 3.561154 3.976859 1.770189 0.000000 10 H 4.114347 3.717109 2.341411 2.931406 0.000000 11 H 3.717108 4.114347 2.931406 2.341411 1.757403 12 H 2.931407 2.341408 3.717113 4.114348 2.340453 13 H 2.341408 2.931407 4.114348 3.717113 2.926804 11 12 13 11 H 0.000000 12 H 2.926804 0.000000 13 H 2.340453 1.757402 0.000000 Stoichiometry C4H8O Framework group C1[X(C4H8O)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.182292 -0.462969 0.000000 2 8 0 0.000014 -1.258001 -0.000001 3 6 0 -1.182281 -0.462991 0.000000 4 6 0 -0.773724 1.026841 0.000001 5 6 0 0.773703 1.026854 0.000000 6 1 0 1.780582 -0.718006 0.885100 7 1 0 1.780582 -0.718005 -0.885100 8 1 0 -1.780573 -0.718044 -0.885095 9 1 0 -1.780573 -0.718045 0.885094 10 1 0 -1.170243 1.542412 -0.878701 11 1 0 -1.170243 1.542411 0.878703 12 1 0 1.170209 1.542437 -0.878700 13 1 0 1.170210 1.542436 0.878702 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9720175 6.8707373 3.7855945 Standard basis: 6-31G(d,p) (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 196 primitive gaussians, 115 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 188.6389389041 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 115 RedAO= T EigKep= 3.19D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "H:\3rdyearlab\0910\THF\THF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000018 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23243465. 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. SCF Done: E(RB3LYP) = -232.454932140 A.U. after 7 cycles NFock= 7 Conv=0.74D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000380381 -0.000091659 0.000000003 2 8 -0.000270908 0.000392514 -0.000000005 3 6 -0.000045309 -0.000388473 0.000000003 4 6 -0.000108981 -0.000037487 0.000000001 5 6 0.000072181 0.000091152 0.000000003 6 1 -0.000093443 -0.000078051 -0.000107442 7 1 -0.000093442 -0.000078051 0.000107440 8 1 0.000104518 0.000059831 0.000108181 9 1 0.000104519 0.000059831 -0.000108180 10 1 0.000032123 0.000048675 0.000055231 11 1 0.000032126 0.000048672 -0.000055234 12 1 -0.000056880 -0.000013477 0.000055230 13 1 -0.000056883 -0.000013478 -0.000055231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000392514 RMS 0.000133138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000236166 RMS 0.000066764 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.72D-05 DEPred=-1.48D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.50D-02 DXNew= 8.4853D-01 4.4965D-02 Trust test= 1.16D+00 RLast= 1.50D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00473 0.00830 0.02739 0.03162 0.04536 Eigenvalues --- 0.05000 0.05083 0.05158 0.05999 0.06203 Eigenvalues --- 0.07223 0.07493 0.07752 0.10114 0.11219 Eigenvalues --- 0.11428 0.11470 0.12650 0.21794 0.22496 Eigenvalues --- 0.26569 0.28560 0.31250 0.31536 0.31536 Eigenvalues --- 0.31536 0.31736 0.31812 0.31812 0.31812 Eigenvalues --- 0.32980 0.38014 0.40069 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.54252134D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19489 -0.19199 -0.00290 Iteration 1 RMS(Cart)= 0.00026983 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69235 -0.00020 -0.00073 -0.00022 -0.00096 2.69140 R2 2.91932 0.00009 0.00020 0.00040 0.00060 2.91992 R3 2.07560 0.00016 0.00023 0.00028 0.00051 2.07612 R4 2.07560 0.00016 0.00023 0.00028 0.00051 2.07612 R5 2.69235 -0.00020 -0.00073 -0.00022 -0.00096 2.69139 R6 2.91932 0.00009 0.00020 0.00041 0.00060 2.91992 R7 2.07560 0.00015 0.00023 0.00028 0.00051 2.07612 R8 2.07560 0.00015 0.00023 0.00028 0.00051 2.07612 R9 2.92421 0.00006 0.00046 -0.00018 0.00028 2.92449 R10 2.06591 0.00007 0.00009 0.00011 0.00020 2.06611 R11 2.06591 0.00007 0.00009 0.00011 0.00020 2.06611 R12 2.06591 0.00007 0.00009 0.00011 0.00020 2.06611 R13 2.06591 0.00007 0.00009 0.00011 0.00020 2.06611 A1 1.89513 -0.00010 -0.00024 -0.00011 -0.00035 1.89477 A2 1.89911 0.00006 0.00054 -0.00001 0.00053 1.89964 A3 1.89911 0.00006 0.00054 -0.00001 0.00053 1.89964 A4 1.94765 0.00001 -0.00045 0.00025 -0.00020 1.94745 A5 1.94765 0.00001 -0.00045 0.00025 -0.00020 1.94745 A6 1.87418 -0.00002 0.00012 -0.00039 -0.00026 1.87391 A7 1.95761 0.00024 0.00073 0.00024 0.00097 1.95858 A8 1.89513 -0.00010 -0.00024 -0.00012 -0.00035 1.89477 A9 1.89911 0.00006 0.00054 -0.00001 0.00053 1.89964 A10 1.89911 0.00006 0.00054 -0.00001 0.00053 1.89964 A11 1.94766 0.00000 -0.00045 0.00025 -0.00020 1.94745 A12 1.94766 0.00000 -0.00045 0.00025 -0.00020 1.94745 A13 1.87416 -0.00002 0.00012 -0.00037 -0.00025 1.87391 A14 1.83846 -0.00001 -0.00012 0.00000 -0.00013 1.83833 A15 1.93787 -0.00001 -0.00023 0.00007 -0.00016 1.93771 A16 1.93787 -0.00001 -0.00023 0.00007 -0.00016 1.93771 A17 1.94196 0.00002 -0.00002 0.00019 0.00017 1.94213 A18 1.94196 0.00002 -0.00002 0.00019 0.00017 1.94213 A19 1.86719 -0.00001 0.00061 -0.00050 0.00011 1.86730 A20 1.83846 -0.00001 -0.00012 -0.00001 -0.00013 1.83833 A21 1.93788 -0.00001 -0.00023 0.00007 -0.00016 1.93771 A22 1.93788 -0.00001 -0.00023 0.00007 -0.00016 1.93771 A23 1.94196 0.00002 -0.00002 0.00020 0.00017 1.94213 A24 1.94196 0.00002 -0.00002 0.00020 0.00017 1.94213 A25 1.86719 -0.00001 0.00061 -0.00050 0.00011 1.86730 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.12312 -0.00002 -0.00037 0.00023 -0.00014 2.12299 D3 -2.12312 0.00002 0.00037 -0.00023 0.00014 -2.12298 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.10410 -0.00001 0.00023 -0.00027 -0.00004 -2.10413 D6 2.10410 0.00001 -0.00023 0.00027 0.00004 2.10414 D7 -2.09314 -0.00001 -0.00023 -0.00007 -0.00031 -2.09344 D8 2.08595 -0.00002 0.00000 -0.00034 -0.00034 2.08561 D9 0.01096 0.00000 -0.00046 0.00019 -0.00027 0.01069 D10 2.09314 0.00001 0.00023 0.00007 0.00031 2.09344 D11 -0.01096 0.00000 0.00046 -0.00019 0.00027 -0.01069 D12 -2.08595 0.00002 0.00000 0.00034 0.00034 -2.08561 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.12313 -0.00002 -0.00037 0.00022 -0.00014 2.12299 D15 -2.12313 0.00002 0.00037 -0.00022 0.00014 -2.12299 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 2.10410 0.00001 -0.00023 0.00027 0.00004 2.10414 D18 -2.10410 -0.00001 0.00023 -0.00027 -0.00004 -2.10413 D19 -2.09315 -0.00001 -0.00024 -0.00006 -0.00030 -2.09344 D20 0.01095 0.00000 -0.00047 0.00020 -0.00026 0.01069 D21 2.08594 -0.00002 0.00000 -0.00033 -0.00033 2.08561 D22 2.09315 0.00001 0.00024 0.00006 0.00030 2.09345 D23 -2.08594 0.00002 0.00000 0.00033 0.00033 -2.08560 D24 -0.01095 0.00000 0.00047 -0.00020 0.00026 -0.01069 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.10142 -0.00001 -0.00037 0.00019 -0.00018 2.10123 D27 -2.10142 0.00001 0.00037 -0.00019 0.00018 -2.10123 D28 -2.10141 0.00001 0.00037 -0.00019 0.00018 -2.10123 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.08036 0.00002 0.00074 -0.00037 0.00036 2.08072 D31 2.10141 -0.00001 -0.00037 0.00019 -0.00018 2.10123 D32 -2.08036 -0.00002 -0.00074 0.00037 -0.00036 -2.08072 D33 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000236 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.000970 0.001800 YES RMS Displacement 0.000270 0.001200 YES Predicted change in Energy=-7.073167D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4247 -DE/DX = -0.0002 ! ! R2 R(1,5) 1.5448 -DE/DX = 0.0001 ! ! R3 R(1,6) 1.0984 -DE/DX = 0.0002 ! ! R4 R(1,7) 1.0984 -DE/DX = 0.0002 ! ! R5 R(2,3) 1.4247 -DE/DX = -0.0002 ! ! R6 R(3,4) 1.5448 -DE/DX = 0.0001 ! ! R7 R(3,8) 1.0984 -DE/DX = 0.0002 ! ! R8 R(3,9) 1.0984 -DE/DX = 0.0002 ! ! R9 R(4,5) 1.5474 -DE/DX = 0.0001 ! ! R10 R(4,10) 1.0932 -DE/DX = 0.0001 ! ! R11 R(4,11) 1.0932 -DE/DX = 0.0001 ! ! R12 R(5,12) 1.0932 -DE/DX = 0.0001 ! ! R13 R(5,13) 1.0932 -DE/DX = 0.0001 ! ! A1 A(2,1,5) 108.5827 -DE/DX = -0.0001 ! ! A2 A(2,1,6) 108.8108 -DE/DX = 0.0001 ! ! A3 A(2,1,7) 108.8108 -DE/DX = 0.0001 ! ! A4 A(5,1,6) 111.5922 -DE/DX = 0.0 ! ! A5 A(5,1,7) 111.5922 -DE/DX = 0.0 ! ! A6 A(6,1,7) 107.3824 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.1628 -DE/DX = 0.0002 ! ! A8 A(2,3,4) 108.5828 -DE/DX = -0.0001 ! ! A9 A(2,3,8) 108.811 -DE/DX = 0.0001 ! ! A10 A(2,3,9) 108.811 -DE/DX = 0.0001 ! ! A11 A(4,3,8) 111.5925 -DE/DX = 0.0 ! ! A12 A(4,3,9) 111.5925 -DE/DX = 0.0 ! ! A13 A(8,3,9) 107.3813 -DE/DX = 0.0 ! ! A14 A(3,4,5) 105.3357 -DE/DX = 0.0 ! ! A15 A(3,4,10) 111.0319 -DE/DX = 0.0 ! ! A16 A(3,4,11) 111.0319 -DE/DX = 0.0 ! ! A17 A(5,4,10) 111.2661 -DE/DX = 0.0 ! ! A18 A(5,4,11) 111.2661 -DE/DX = 0.0 ! ! A19 A(10,4,11) 106.9822 -DE/DX = 0.0 ! ! A20 A(1,5,4) 105.336 -DE/DX = 0.0 ! ! A21 A(1,5,12) 111.0321 -DE/DX = 0.0 ! ! A22 A(1,5,13) 111.0321 -DE/DX = 0.0 ! ! A23 A(4,5,12) 111.2658 -DE/DX = 0.0 ! ! A24 A(4,5,13) 111.2658 -DE/DX = 0.0 ! ! A25 A(12,5,13) 106.9821 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) 121.6459 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -121.6459 -DE/DX = 0.0 ! ! D4 D(2,1,5,4) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,5,12) -120.556 -DE/DX = 0.0 ! ! D6 D(2,1,5,13) 120.556 -DE/DX = 0.0 ! ! D7 D(6,1,5,4) -119.928 -DE/DX = 0.0 ! ! D8 D(6,1,5,12) 119.516 -DE/DX = 0.0 ! ! D9 D(6,1,5,13) 0.628 -DE/DX = 0.0 ! ! D10 D(7,1,5,4) 119.928 -DE/DX = 0.0 ! ! D11 D(7,1,5,12) -0.628 -DE/DX = 0.0 ! ! D12 D(7,1,5,13) -119.516 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D14 D(1,2,3,8) 121.6464 -DE/DX = 0.0 ! ! D15 D(1,2,3,9) -121.6465 -DE/DX = 0.0 ! ! D16 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D17 D(2,3,4,10) 120.556 -DE/DX = 0.0 ! ! D18 D(2,3,4,11) -120.556 -DE/DX = 0.0 ! ! D19 D(8,3,4,5) -119.9284 -DE/DX = 0.0 ! ! D20 D(8,3,4,10) 0.6276 -DE/DX = 0.0 ! ! D21 D(8,3,4,11) 119.5156 -DE/DX = 0.0 ! ! D22 D(9,3,4,5) 119.9285 -DE/DX = 0.0 ! ! D23 D(9,3,4,10) -119.5155 -DE/DX = 0.0 ! ! D24 D(9,3,4,11) -0.6276 -DE/DX = 0.0 ! ! D25 D(3,4,5,1) 0.0 -DE/DX = 0.0 ! ! D26 D(3,4,5,12) 120.4023 -DE/DX = 0.0 ! ! D27 D(3,4,5,13) -120.4024 -DE/DX = 0.0 ! ! D28 D(10,4,5,1) -120.4021 -DE/DX = 0.0 ! ! D29 D(10,4,5,12) 0.0003 -DE/DX = 0.0 ! ! D30 D(10,4,5,13) 119.1956 -DE/DX = 0.0 ! ! D31 D(11,4,5,1) 120.4021 -DE/DX = 0.0 ! ! D32 D(11,4,5,12) -119.1956 -DE/DX = 0.0 ! ! D33 D(11,4,5,13) -0.0003 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.177160 0.032807 0.000000 2 8 0 0.247428 0.052941 0.000000 3 6 0 0.766193 1.379872 0.000000 4 6 0 -0.418331 2.371548 -0.000001 5 6 0 -1.690102 1.489999 -0.000001 6 1 0 -1.523575 -0.517639 -0.885100 7 1 0 -1.523576 -0.517639 0.885100 8 1 0 1.403205 1.511098 0.885095 9 1 0 1.403206 1.511098 -0.885094 10 1 0 -0.386167 3.021169 0.878700 11 1 0 -0.386166 3.021167 -0.878703 12 1 0 -2.309698 1.687846 0.878700 13 1 0 -2.309698 1.687846 -0.878702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424731 0.000000 3 C 2.364572 1.424732 0.000000 4 C 2.458766 2.412296 1.544836 0.000000 5 C 1.544835 2.412293 2.458762 1.547426 0.000000 6 H 1.098361 2.060441 3.102739 3.217509 2.200396 7 H 1.098361 2.060441 3.102739 3.217509 2.200396 8 H 3.102744 2.060445 1.098361 2.200400 3.217512 9 H 3.102744 2.060445 1.098361 2.200400 3.217512 10 H 3.213735 3.159736 2.189498 1.093233 2.194731 11 H 3.213734 3.159735 2.189498 1.093233 2.194731 12 H 2.189500 3.159734 3.213731 2.194728 1.093233 13 H 2.189500 3.159734 3.213731 2.194728 1.093233 6 7 8 9 10 6 H 0.000000 7 H 1.770200 0.000000 8 H 3.976859 3.561154 0.000000 9 H 3.561154 3.976859 1.770189 0.000000 10 H 4.114347 3.717109 2.341411 2.931406 0.000000 11 H 3.717108 4.114347 2.931406 2.341411 1.757403 12 H 2.931407 2.341408 3.717113 4.114348 2.340453 13 H 2.341408 2.931407 4.114348 3.717113 2.926804 11 12 13 11 H 0.000000 12 H 2.926804 0.000000 13 H 2.340453 1.757402 0.000000 Stoichiometry C4H8O Framework group C1[X(C4H8O)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.182292 -0.462969 0.000000 2 8 0 0.000014 -1.258001 -0.000001 3 6 0 -1.182281 -0.462991 0.000000 4 6 0 -0.773724 1.026841 0.000001 5 6 0 0.773703 1.026854 0.000000 6 1 0 1.780582 -0.718006 0.885100 7 1 0 1.780582 -0.718005 -0.885100 8 1 0 -1.780573 -0.718044 -0.885095 9 1 0 -1.780573 -0.718045 0.885094 10 1 0 -1.170243 1.542412 -0.878701 11 1 0 -1.170243 1.542411 0.878703 12 1 0 1.170209 1.542437 -0.878700 13 1 0 1.170210 1.542436 0.878702 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9720175 6.8707373 3.7855945 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13113 -10.22405 -10.22404 -10.18749 -10.18730 Alpha occ. eigenvalues -- -1.01816 -0.77500 -0.73296 -0.59159 -0.58795 Alpha occ. eigenvalues -- -0.49159 -0.47905 -0.42515 -0.42252 -0.40453 Alpha occ. eigenvalues -- -0.35395 -0.34429 -0.32270 -0.30697 -0.23426 Alpha virt. eigenvalues -- 0.07985 0.09865 0.13502 0.14289 0.15508 Alpha virt. eigenvalues -- 0.15521 0.15922 0.19164 0.21815 0.22314 Alpha virt. eigenvalues -- 0.25828 0.29967 0.34203 0.49560 0.54531 Alpha virt. eigenvalues -- 0.55817 0.56756 0.58250 0.58629 0.63895 Alpha virt. eigenvalues -- 0.65044 0.67579 0.70873 0.71740 0.78639 Alpha virt. eigenvalues -- 0.81995 0.84196 0.84368 0.84397 0.88791 Alpha virt. eigenvalues -- 0.90478 0.91496 0.93096 0.98238 1.01715 Alpha virt. eigenvalues -- 1.02044 1.14728 1.19615 1.33295 1.37905 Alpha virt. eigenvalues -- 1.44004 1.59367 1.59916 1.65781 1.68549 Alpha virt. eigenvalues -- 1.69058 1.75247 1.80793 1.81110 1.88323 Alpha virt. eigenvalues -- 1.89140 1.90055 1.98295 1.99195 2.01810 Alpha virt. eigenvalues -- 2.03065 2.05254 2.12297 2.18262 2.19363 Alpha virt. eigenvalues -- 2.24535 2.28071 2.29211 2.32978 2.39713 Alpha virt. eigenvalues -- 2.43508 2.48195 2.49882 2.53736 2.54259 Alpha virt. eigenvalues -- 2.58399 2.66736 2.68293 2.71438 2.73081 Alpha virt. eigenvalues -- 2.74030 2.75594 2.78492 2.95690 2.96062 Alpha virt. eigenvalues -- 2.99675 3.07679 3.19570 3.23043 3.30750 Alpha virt. eigenvalues -- 3.35792 3.36384 3.40337 3.48708 3.57768 Alpha virt. eigenvalues -- 3.98828 4.27905 4.37867 4.56199 4.72331 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.701721 0.273000 -0.061599 -0.070116 0.352660 0.382655 2 O 0.273000 8.216027 0.273000 -0.043547 -0.043547 -0.043767 3 C -0.061599 0.273000 4.701724 0.352659 -0.070116 0.004294 4 C -0.070116 -0.043547 0.352659 4.993544 0.370874 0.002628 5 C 0.352660 -0.043547 -0.070116 0.370874 4.993545 -0.038705 6 H 0.382655 -0.043767 0.004294 0.002628 -0.038705 0.665794 7 H 0.382655 -0.043767 0.004294 0.002628 -0.038705 -0.060574 8 H 0.004294 -0.043767 0.382655 -0.038704 0.002628 -0.000538 9 H 0.004294 -0.043767 0.382655 -0.038704 0.002628 0.000748 10 H 0.004098 0.002034 -0.030113 0.382094 -0.030941 -0.000137 11 H 0.004098 0.002034 -0.030113 0.382094 -0.030941 -0.000010 12 H -0.030113 0.002034 0.004098 -0.030941 0.382094 0.004464 13 H -0.030113 0.002034 0.004098 -0.030941 0.382094 -0.009281 7 8 9 10 11 12 1 C 0.382655 0.004294 0.004294 0.004098 0.004098 -0.030113 2 O -0.043767 -0.043767 -0.043767 0.002034 0.002034 0.002034 3 C 0.004294 0.382655 0.382655 -0.030113 -0.030113 0.004098 4 C 0.002628 -0.038704 -0.038704 0.382094 0.382094 -0.030941 5 C -0.038705 0.002628 0.002628 -0.030941 -0.030941 0.382094 6 H -0.060574 -0.000538 0.000748 -0.000137 -0.000010 0.004464 7 H 0.665794 0.000748 -0.000538 -0.000010 -0.000137 -0.009281 8 H 0.000748 0.665796 -0.060576 -0.009281 0.004464 -0.000010 9 H -0.000538 -0.060576 0.665796 0.004464 -0.009281 -0.000137 10 H -0.000010 -0.009281 0.004464 0.611654 -0.037481 -0.010787 11 H -0.000137 0.004464 -0.009281 -0.037481 0.611654 0.004282 12 H -0.009281 -0.000010 -0.000137 -0.010787 0.004282 0.611654 13 H 0.004464 -0.000137 -0.000010 0.004282 -0.010787 -0.037481 13 1 C -0.030113 2 O 0.002034 3 C 0.004098 4 C -0.030941 5 C 0.382094 6 H -0.009281 7 H 0.004464 8 H -0.000137 9 H -0.000010 10 H 0.004282 11 H -0.010787 12 H -0.037481 13 H 0.611654 Mulliken charges: 1 1 C 0.082466 2 O -0.508001 3 C 0.082464 4 C -0.233568 5 C -0.233569 6 H 0.092428 7 H 0.092428 8 H 0.092428 9 H 0.092428 10 H 0.110124 11 H 0.110124 12 H 0.110124 13 H 0.110124 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.267323 2 O -0.508001 3 C 0.267320 4 C -0.013320 5 C -0.013322 Electronic spatial extent (au): = 383.5153 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 1.8164 Z= 0.0000 Tot= 1.8164 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.0812 YY= -34.4538 ZZ= -30.5704 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2873 YY= -3.0853 ZZ= 0.7981 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.6738 ZZZ= 0.0000 XYY= -0.0001 XXY= -3.0989 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.5732 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -233.0689 YYYY= -221.3801 ZZZZ= -57.0791 XXXY= -0.0001 XXXZ= 0.0000 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -72.3498 XXZZ= -45.3442 YYZZ= -42.9942 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.886389389041D+02 E-N=-9.182087423939D+02 KE= 2.302838560307D+02 1|1| IMPERIAL COLLEGE-CHWS-269|FOpt|RB3LYP|6-31G(d,p)|C4H8O1|TAM10|09- Oct-2013|0||# opt b3lyp/6-31g(d,p) geom=connectivity||Title Card Requi red||0,1|C,-1.1771601515,0.0328070043,-0.0000003088|O,0.2474282232,0.0 529414443,0.0000000343|C,0.7661925095,1.3798717634,-0.0000001478|C,-0. 4183314573,2.3715476492,-0.0000011399|C,-1.6901016743,1.489998553,-0.0 000009819|H,-1.5235754738,-0.5176392631,-0.8851000292|H,-1.5235759453, -0.5176385879,0.8850996533|H,1.4032046818,1.511098234,0.8850947676|H,1 .4032056443,1.5110975703,-0.8850944622|H,-0.3861668301,3.0211685053,0. 8787002026|H,-0.3861663278,3.0211674114,-0.8787032718|H,-2.3096978977, 1.6878463502,0.8786998478|H,-2.3096976109,1.6878456555,-0.878702164||V ersion=EM64W-G09RevD.01|State=1-A|HF=-232.4549321|RMSD=7.448e-009|RMSF =1.331e-004|Dipole=-0.4071119,0.5873238,-0.0000003|Quadrupole=0.404174 2,-0.9975098,0.5933356,1.8701761,-0.0000007,0.0000011|PG=C01 [X(C4H8O1 )]||@ LET US LEARN TO DREAM, GENTLEMEN, THEN PERHAPS WE SHALL DISCOVER THE TRUTH; BUT LET US BEWARE OF PUBLISHING OUR DREAMS ABROAD BEFORE THEY HAVE BEEN SCRUTINIZED BY OUR VIGILANT INTELLECT ... LET US ALWAYS ALLOW THE FRUIT TO HANG UNTIL IT IS RIPE. UNRIPE FRUIT BRINGS EVEN THE GROWER BUT LITTLE PROFIT; IT DAMAGES THE HEALTH OF THOSE WHO CONSUME IT; IT ENDANGERS PARTICULARLY THE YOUTH WHO CANNOT YET DISTINGUISH BETWEEN RIPE AND UNRIPE FRUIT. -- KEKULE, 1890 Job cpu time: 0 days 0 hours 2 minutes 45.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 09 14:39:20 2013.