Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/324310/Gau-24426.inp" -scrdir="/scratch/webmo-13362/324310/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 24427. 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: EM64L-G09RevD.01 24-Apr-2013 26-Jan-2019 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ 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=1,11=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=1,11=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; ----------------- sec-Butyl formate ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 C 1 B5 2 A4 3 D3 0 C 6 B6 1 A5 2 D4 0 H 7 B7 6 A6 1 D5 0 H 7 B8 6 A7 1 D6 0 H 7 B9 6 A8 1 D7 0 H 6 B10 1 A9 2 D8 0 H 6 B11 1 A10 2 D9 0 O 1 B12 2 A11 3 D10 0 C 13 B13 1 A12 2 D11 0 O 14 B14 13 A13 1 D12 0 H 14 B15 13 A14 1 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.54 B2 1.09 B3 1.09 B4 1.09 B5 1.54 B6 1.54 B7 1.09 B8 1.09 B9 1.09 B10 1.09 B11 1.09 B12 1.5 B13 1.5 B14 1.275 B15 1.09 B16 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 A9 109.47122 A10 109.47122 A11 109.47122 A12 120. A13 120. A14 120. A15 109.47122 D1 120. D2 -120. D3 -180. D4 180. D5 -180. D6 -60. D7 60. D8 -60. D9 60. D10 -60. D11 0. D12 0. D13 180. D14 60. 12 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,6) 1.54 estimate D2E/DX2 ! ! R3 R(1,13) 1.5 estimate D2E/DX2 ! ! R4 R(1,17) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.09 estimate D2E/DX2 ! ! R6 R(2,4) 1.09 estimate D2E/DX2 ! ! R7 R(2,5) 1.09 estimate D2E/DX2 ! ! R8 R(6,7) 1.54 estimate D2E/DX2 ! ! R9 R(6,11) 1.09 estimate D2E/DX2 ! ! R10 R(6,12) 1.09 estimate D2E/DX2 ! ! R11 R(7,8) 1.09 estimate D2E/DX2 ! ! R12 R(7,9) 1.09 estimate D2E/DX2 ! ! R13 R(7,10) 1.09 estimate D2E/DX2 ! ! R14 R(13,14) 1.5 estimate D2E/DX2 ! ! R15 R(14,15) 1.275 estimate D2E/DX2 ! ! R16 R(14,16) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,13) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,13) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,17) 109.4712 estimate D2E/DX2 ! ! A6 A(13,1,17) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A12 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A13 A(1,6,7) 109.4712 estimate D2E/DX2 ! ! A14 A(1,6,11) 109.4712 estimate D2E/DX2 ! ! A15 A(1,6,12) 109.4712 estimate D2E/DX2 ! ! A16 A(7,6,11) 109.4712 estimate D2E/DX2 ! ! A17 A(7,6,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,6,12) 109.4712 estimate D2E/DX2 ! ! A19 A(6,7,8) 109.4712 estimate D2E/DX2 ! ! A20 A(6,7,9) 109.4712 estimate D2E/DX2 ! ! A21 A(6,7,10) 109.4712 estimate D2E/DX2 ! ! A22 A(8,7,9) 109.4712 estimate D2E/DX2 ! ! A23 A(8,7,10) 109.4712 estimate D2E/DX2 ! ! A24 A(9,7,10) 109.4712 estimate D2E/DX2 ! ! A25 A(1,13,14) 120.0 estimate D2E/DX2 ! ! A26 A(13,14,15) 120.0 estimate D2E/DX2 ! ! A27 A(13,14,16) 120.0 estimate D2E/DX2 ! ! A28 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -180.0 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -60.0 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 60.0 estimate D2E/DX2 ! ! D4 D(13,1,2,3) -60.0 estimate D2E/DX2 ! ! D5 D(13,1,2,4) 60.0 estimate D2E/DX2 ! ! D6 D(13,1,2,5) 180.0 estimate D2E/DX2 ! ! D7 D(17,1,2,3) 60.0 estimate D2E/DX2 ! ! D8 D(17,1,2,4) 180.0 estimate D2E/DX2 ! ! D9 D(17,1,2,5) -60.0 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D11 D(2,1,6,11) -60.0 estimate D2E/DX2 ! ! D12 D(2,1,6,12) 60.0 estimate D2E/DX2 ! ! D13 D(13,1,6,7) 60.0 estimate D2E/DX2 ! ! D14 D(13,1,6,11) -180.0 estimate D2E/DX2 ! ! D15 D(13,1,6,12) -60.0 estimate D2E/DX2 ! ! D16 D(17,1,6,7) -60.0 estimate D2E/DX2 ! ! D17 D(17,1,6,11) 60.0 estimate D2E/DX2 ! ! D18 D(17,1,6,12) 180.0 estimate D2E/DX2 ! ! D19 D(2,1,13,14) 0.0 estimate D2E/DX2 ! ! D20 D(6,1,13,14) 120.0 estimate D2E/DX2 ! ! D21 D(17,1,13,14) -120.0 estimate D2E/DX2 ! ! D22 D(1,6,7,8) -180.0 estimate D2E/DX2 ! ! D23 D(1,6,7,9) -60.0 estimate D2E/DX2 ! ! D24 D(1,6,7,10) 60.0 estimate D2E/DX2 ! ! D25 D(11,6,7,8) 60.0 estimate D2E/DX2 ! ! D26 D(11,6,7,9) 180.0 estimate D2E/DX2 ! ! D27 D(11,6,7,10) -60.0 estimate D2E/DX2 ! ! D28 D(12,6,7,8) -60.0 estimate D2E/DX2 ! ! D29 D(12,6,7,9) 60.0 estimate D2E/DX2 ! ! D30 D(12,6,7,10) 180.0 estimate D2E/DX2 ! ! D31 D(1,13,14,15) 0.0 estimate D2E/DX2 ! ! D32 D(1,13,14,16) 180.0 estimate D2E/DX2 ! ! D33 D(13,14,15,16) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 87 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 1 0 1.027662 0.000000 1.903333 4 1 0 -0.513831 0.889981 1.903333 5 1 0 -0.513831 -0.889981 1.903333 6 6 0 -1.451926 0.000000 -0.513333 7 6 0 -1.451926 0.000000 -2.053333 8 1 0 -2.479588 0.000000 -2.416667 9 1 0 -0.938095 0.889981 -2.416667 10 1 0 -0.938095 -0.889981 -2.416667 11 1 0 -1.965757 -0.889981 -0.150000 12 1 0 -1.965757 0.889981 -0.150000 13 8 0 0.707107 1.224745 -0.500000 14 6 0 1.277167 2.212117 0.474745 15 8 0 1.160677 2.010351 1.728278 16 1 0 1.790997 3.102099 0.111412 17 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 H 2.163046 1.090000 0.000000 4 H 2.163046 1.090000 1.779963 0.000000 5 H 2.163046 1.090000 1.779963 1.779963 0.000000 6 C 1.540000 2.514809 3.462461 2.740870 2.740870 7 C 2.514809 3.875582 4.669429 4.162607 4.162607 8 H 3.462461 4.669429 5.564459 4.828941 4.828941 9 H 2.740870 4.162607 4.828941 4.340783 4.691553 10 H 2.740870 4.162607 4.828941 4.691553 4.340783 11 H 2.163046 2.740870 3.737486 3.080995 2.514809 12 H 2.163046 2.740870 3.737486 2.514809 3.080996 13 O 1.500000 2.482257 2.716389 2.716389 3.426188 14 C 2.598076 2.767560 2.645105 2.645105 3.856365 15 O 2.894067 2.328976 2.022337 2.022337 3.353587 16 H 3.583727 3.856365 3.662879 3.662879 4.945697 17 H 1.090000 2.163046 2.488748 3.059760 2.488748 6 7 8 9 10 6 C 0.000000 7 C 1.540000 0.000000 8 H 2.163046 1.090000 0.000000 9 H 2.163046 1.090000 1.779963 0.000000 10 H 2.163046 1.090000 1.779963 1.779963 0.000000 11 H 1.090000 2.163046 2.488748 3.059760 2.488748 12 H 1.090000 2.163046 2.488748 2.488748 3.059760 13 O 2.482257 2.928185 3.915180 2.548012 3.294293 14 C 3.649343 4.328116 5.231341 3.875008 4.784418 15 O 3.986480 5.016751 5.871422 4.779188 5.476982 16 H 4.530990 4.982538 5.852529 4.328116 5.456723 17 H 2.163046 2.740870 3.737486 3.080996 2.514809 11 12 13 14 15 11 H 0.000000 12 H 1.779963 0.000000 13 O 3.426188 2.716389 0.000000 14 C 4.530990 3.557373 1.500000 0.000000 15 O 4.659876 3.815461 2.405852 1.275000 0.000000 16 H 5.488009 4.367494 2.252354 1.090000 2.050238 17 H 2.488748 3.059760 2.127933 3.302737 3.633892 16 17 16 H 0.000000 17 H 4.218203 0.000000 Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 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 -0.377191 0.402328 0.497931 2 6 0 0.633048 1.504383 0.128483 3 1 0 1.492421 1.448316 0.796640 4 1 0 0.963320 1.364296 -0.900787 5 1 0 0.158442 2.480562 0.228102 6 6 0 -1.591351 0.481542 -0.446071 7 6 0 -2.601591 -0.620512 -0.076622 8 1 0 -3.460964 -0.564445 -0.744780 9 1 0 -2.126985 -1.596692 -0.176241 10 1 0 -2.931863 -0.480426 0.952648 11 1 0 -2.065957 1.457721 -0.346452 12 1 0 -1.261080 0.341456 -1.475341 13 8 0 0.275935 -0.941038 0.360841 14 6 0 1.706338 -1.038032 -0.080226 15 8 0 2.367023 0.021383 -0.338605 16 1 0 2.180944 -2.014212 -0.179845 17 1 0 -0.707463 0.542414 1.527201 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0145692 1.6825272 1.3788488 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 317.1565256957 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 125 RedAO= T EigKep= 3.45D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 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=32079007. 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) = -346.950598942 A.U. after 15 cycles NFock= 15 Conv=0.96D-08 -V/T= 2.0102 ********************************************************************** 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) (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) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18738 -19.15323 -10.34063 -10.24793 -10.18498 Alpha occ. eigenvalues -- -10.17073 -10.15936 -1.05098 -0.98778 -0.79332 Alpha occ. eigenvalues -- -0.72430 -0.64325 -0.62499 -0.57614 -0.49610 Alpha occ. eigenvalues -- -0.47601 -0.44910 -0.43368 -0.42352 -0.41449 Alpha occ. eigenvalues -- -0.39106 -0.36860 -0.35700 -0.34846 -0.33946 Alpha occ. eigenvalues -- -0.31876 -0.28295 -0.25927 Alpha virt. eigenvalues -- -0.03552 0.06027 0.09925 0.12294 0.13075 Alpha virt. eigenvalues -- 0.14024 0.16213 0.17246 0.18622 0.19277 Alpha virt. eigenvalues -- 0.19794 0.20811 0.22044 0.24246 0.24778 Alpha virt. eigenvalues -- 0.26007 0.27932 0.49692 0.50727 0.51359 Alpha virt. eigenvalues -- 0.52355 0.55467 0.56980 0.59707 0.60482 Alpha virt. eigenvalues -- 0.64045 0.64751 0.66578 0.69382 0.74961 Alpha virt. eigenvalues -- 0.77184 0.81997 0.83104 0.86266 0.87173 Alpha virt. eigenvalues -- 0.88639 0.89835 0.91336 0.93169 0.94156 Alpha virt. eigenvalues -- 0.94783 0.96215 0.98478 1.01478 1.02532 Alpha virt. eigenvalues -- 1.04875 1.07359 1.13150 1.20129 1.31456 Alpha virt. eigenvalues -- 1.32593 1.34647 1.37942 1.46200 1.48712 Alpha virt. eigenvalues -- 1.50599 1.57025 1.62921 1.64244 1.72200 Alpha virt. eigenvalues -- 1.72677 1.74765 1.83101 1.85268 1.86400 Alpha virt. eigenvalues -- 1.87872 1.92033 1.95688 2.00081 2.00480 Alpha virt. eigenvalues -- 2.00631 2.14949 2.17167 2.20367 2.22893 Alpha virt. eigenvalues -- 2.24304 2.26096 2.30937 2.34565 2.40708 Alpha virt. eigenvalues -- 2.42188 2.47590 2.49437 2.54900 2.59317 Alpha virt. eigenvalues -- 2.63821 2.74089 2.83444 2.88724 2.94343 Alpha virt. eigenvalues -- 3.83751 3.86459 4.14715 4.18919 4.28362 Alpha virt. eigenvalues -- 4.40653 4.57269 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.748130 0.376940 -0.025710 -0.026311 -0.023332 0.379919 2 C 0.376940 5.137767 0.381086 0.386926 0.332023 -0.054423 3 H -0.025710 0.381086 0.549793 -0.026914 -0.032993 0.005203 4 H -0.026311 0.386926 -0.026914 0.544183 -0.033702 -0.007919 5 H -0.023332 0.332023 -0.032993 -0.033702 0.635545 -0.005264 6 C 0.379919 -0.054423 0.005203 -0.007919 -0.005264 5.046541 7 C -0.044073 0.005199 -0.000205 0.000022 0.000099 0.364577 8 H 0.004626 -0.000159 0.000003 0.000000 -0.000003 -0.030435 9 H -0.009446 0.000312 -0.000001 0.000000 -0.000010 -0.034013 10 H -0.004660 0.000045 0.000003 0.000010 0.000001 -0.038096 11 H -0.030203 -0.002107 -0.000050 -0.000168 0.003630 0.361716 12 H -0.031561 -0.005508 0.000007 0.005679 -0.000250 0.368002 13 O 0.192160 -0.034271 -0.000268 -0.001425 0.002616 -0.041552 14 C -0.015939 -0.008020 -0.000249 0.000391 0.000683 0.000221 15 O -0.006777 -0.043523 -0.011640 -0.012565 0.004683 -0.000092 16 H 0.001558 0.000017 -0.000243 -0.000253 0.000033 -0.000124 17 H 0.377354 -0.048617 -0.003032 0.005250 -0.002686 -0.058866 7 8 9 10 11 12 1 C -0.044073 0.004626 -0.009446 -0.004660 -0.030203 -0.031561 2 C 0.005199 -0.000159 0.000312 0.000045 -0.002107 -0.005508 3 H -0.000205 0.000003 -0.000001 0.000003 -0.000050 0.000007 4 H 0.000022 0.000000 0.000000 0.000010 -0.000168 0.005679 5 H 0.000099 -0.000003 -0.000010 0.000001 0.003630 -0.000250 6 C 0.364577 -0.030435 -0.034013 -0.038096 0.361716 0.368002 7 C 5.080420 0.371419 0.379566 0.378332 -0.037022 -0.038747 8 H 0.371419 0.577354 -0.028711 -0.029672 -0.003118 -0.002626 9 H 0.379566 -0.028711 0.543238 -0.028762 0.005113 -0.003556 10 H 0.378332 -0.029672 -0.028762 0.575999 -0.003954 0.005235 11 H -0.037022 -0.003118 0.005113 -0.003954 0.591517 -0.031098 12 H -0.038747 -0.002626 -0.003556 0.005235 -0.031098 0.584987 13 O -0.005501 0.000099 0.010917 -0.000184 0.002881 -0.000382 14 C 0.000070 -0.000001 0.000040 -0.000001 -0.000022 0.000830 15 O 0.000007 0.000000 0.000007 0.000000 0.000010 -0.000181 16 H 0.000006 0.000000 0.000020 0.000000 0.000003 -0.000038 17 H -0.005100 -0.000031 0.000238 0.005670 0.000105 0.006007 13 14 15 16 17 1 C 0.192160 -0.015939 -0.006777 0.001558 0.377354 2 C -0.034271 -0.008020 -0.043523 0.000017 -0.048617 3 H -0.000268 -0.000249 -0.011640 -0.000243 -0.003032 4 H -0.001425 0.000391 -0.012565 -0.000253 0.005250 5 H 0.002616 0.000683 0.004683 0.000033 -0.002686 6 C -0.041552 0.000221 -0.000092 -0.000124 -0.058866 7 C -0.005501 0.000070 0.000007 0.000006 -0.005100 8 H 0.000099 -0.000001 0.000000 0.000000 -0.000031 9 H 0.010917 0.000040 0.000007 0.000020 0.000238 10 H -0.000184 -0.000001 0.000000 0.000000 0.005670 11 H 0.002881 -0.000022 0.000010 0.000003 0.000105 12 H -0.000382 0.000830 -0.000181 -0.000038 0.006007 13 O 8.288809 0.229345 -0.059998 -0.046617 -0.034682 14 C 0.229345 4.593985 0.467732 0.349611 0.000930 15 O -0.059998 0.467732 8.107591 -0.041884 -0.000289 16 H -0.046617 0.349611 -0.041884 0.550414 -0.000148 17 H -0.034682 0.000930 -0.000289 -0.000148 0.613310 Mulliken charges: 1 1 C 0.137326 2 C -0.423687 3 H 0.165210 4 H 0.166796 5 H 0.118928 6 C -0.255398 7 C -0.449069 8 H 0.141255 9 H 0.165046 10 H 0.140036 11 H 0.142764 12 H 0.143199 13 O -0.501948 14 C 0.380393 15 O -0.403081 16 H 0.187644 17 H 0.144586 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.281912 2 C 0.027246 6 C 0.030565 7 C -0.002732 13 O -0.501948 14 C 0.568037 15 O -0.403081 Electronic spatial extent (au): = 901.5107 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9585 Y= -0.6963 Z= 0.1864 Tot= 1.1992 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.8078 YY= -41.4161 ZZ= -42.5433 XY= -5.5277 XZ= 0.9244 YZ= 1.4233 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5520 YY= 1.8396 ZZ= 0.7124 XY= -5.5277 XZ= 0.9244 YZ= 1.4233 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.3004 YYY= -9.9388 ZZZ= 0.3147 XYY= 11.5049 XXY= -9.7902 XXZ= 3.3087 XZZ= 2.6913 YZZ= -0.6133 YYZ= -1.5134 XYZ= 0.4860 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -832.1291 YYYY= -274.5382 ZZZZ= -93.4180 XXXY= -29.5395 XXXZ= 10.6144 YYYX= -22.3545 YYYZ= 2.0633 ZZZX= -4.1836 ZZZY= -0.2718 XXYY= -161.0603 XXZZ= -145.0356 YYZZ= -65.0147 XXYZ= 2.0946 YYXZ= -2.8021 ZZXY= -0.6785 N-N= 3.171565256957D+02 E-N=-1.443369191549D+03 KE= 3.434318312609D+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 -0.011831652 0.021879394 0.034287418 2 6 -0.004873247 -0.021222541 -0.005748650 3 1 -0.007260931 -0.006874081 0.005515029 4 1 -0.002486822 -0.009766693 0.003749301 5 1 -0.003598708 -0.006989571 -0.001675491 6 6 0.019857817 0.006592889 -0.022671049 7 6 -0.006915958 0.001545107 0.010507792 8 1 -0.001958570 -0.000461196 -0.005562142 9 1 0.000697185 0.000529918 -0.003446947 10 1 0.000913865 -0.002246969 -0.004834637 11 1 -0.000312281 -0.002339841 0.005033160 12 1 -0.002456114 0.001556092 0.004590656 13 8 0.028894041 0.044539068 0.029187152 14 6 -0.047859092 -0.083595240 0.081000454 15 8 0.034055770 0.058778577 -0.102012566 16 1 -0.003350539 -0.005564592 -0.020381432 17 1 0.008485235 0.003639678 -0.007538046 ------------------------------------------------------------------- Cartesian Forces: Max 0.102012566 RMS 0.027650847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.184938322 RMS 0.032157744 Search for a local minimum. Step number 1 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00369 0.00369 Eigenvalues --- 0.02353 0.03840 0.04513 0.04830 0.04896 Eigenvalues --- 0.05720 0.05720 0.05720 0.05720 0.06707 Eigenvalues --- 0.07655 0.11701 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16074 Eigenvalues --- 0.19564 0.21948 0.22000 0.25000 0.28519 Eigenvalues --- 0.28519 0.28519 0.32377 0.32377 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.74643 RFO step: Lambda=-1.82604108D-01 EMin= 2.36824121D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.485 Iteration 1 RMS(Cart)= 0.18561028 RMS(Int)= 0.01550388 Iteration 2 RMS(Cart)= 0.03672053 RMS(Int)= 0.00055701 Iteration 3 RMS(Cart)= 0.00091251 RMS(Int)= 0.00026321 Iteration 4 RMS(Cart)= 0.00000072 RMS(Int)= 0.00026321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00186 0.00000 0.00193 0.00193 2.91210 R2 2.91018 -0.00384 0.00000 -0.00399 -0.00399 2.90619 R3 2.83459 0.02116 0.00000 0.02027 0.02027 2.85486 R4 2.05980 0.00354 0.00000 0.00323 0.00323 2.06304 R5 2.05980 -0.00502 0.00000 -0.00459 -0.00459 2.05522 R6 2.05980 -0.00554 0.00000 -0.00506 -0.00506 2.05474 R7 2.05980 0.00685 0.00000 0.00626 0.00626 2.06606 R8 2.91018 0.00336 0.00000 0.00348 0.00348 2.91366 R9 2.05980 0.00373 0.00000 0.00341 0.00341 2.06321 R10 2.05980 0.00396 0.00000 0.00362 0.00362 2.06342 R11 2.05980 0.00369 0.00000 0.00337 0.00337 2.06317 R12 2.05980 0.00191 0.00000 0.00175 0.00175 2.06155 R13 2.05980 0.00389 0.00000 0.00356 0.00356 2.06336 R14 2.83459 -0.05341 0.00000 -0.05117 -0.05117 2.78342 R15 2.40940 -0.11270 0.00000 -0.05885 -0.05885 2.35055 R16 2.05980 0.00067 0.00000 0.00061 0.00061 2.06041 A1 1.91063 -0.02140 0.00000 -0.02179 -0.02118 1.88945 A2 1.91063 0.07737 0.00000 0.11604 0.11637 2.02700 A3 1.91063 -0.01429 0.00000 -0.02023 -0.02020 1.89043 A4 1.91063 -0.03701 0.00000 -0.04944 -0.04965 1.86099 A5 1.91063 0.01608 0.00000 0.01049 0.00941 1.92004 A6 1.91063 -0.02076 0.00000 -0.03508 -0.03586 1.87478 A7 1.91063 0.01222 0.00000 0.01825 0.01815 1.92878 A8 1.91063 0.00924 0.00000 0.01394 0.01381 1.92445 A9 1.91063 -0.01181 0.00000 -0.01852 -0.01844 1.89219 A10 1.91063 -0.00331 0.00000 -0.00109 -0.00138 1.90925 A11 1.91063 -0.00370 0.00000 -0.00694 -0.00685 1.90378 A12 1.91063 -0.00264 0.00000 -0.00564 -0.00558 1.90505 A13 1.91063 0.01491 0.00000 0.01871 0.01871 1.92934 A14 1.91063 -0.00681 0.00000 -0.00961 -0.00965 1.90098 A15 1.91063 -0.00475 0.00000 -0.00587 -0.00592 1.90471 A16 1.91063 -0.00198 0.00000 -0.00091 -0.00087 1.90977 A17 1.91063 -0.00259 0.00000 -0.00149 -0.00147 1.90916 A18 1.91063 0.00122 0.00000 -0.00083 -0.00088 1.90975 A19 1.91063 0.00538 0.00000 0.00769 0.00767 1.91831 A20 1.91063 0.00258 0.00000 0.00365 0.00364 1.91427 A21 1.91063 0.00373 0.00000 0.00520 0.00519 1.91582 A22 1.91063 -0.00368 0.00000 -0.00507 -0.00509 1.90554 A23 1.91063 -0.00454 0.00000 -0.00642 -0.00645 1.90419 A24 1.91063 -0.00346 0.00000 -0.00505 -0.00506 1.90558 A25 2.09440 0.18494 0.00000 0.20739 0.20739 2.30179 A26 2.09440 0.09202 0.00000 0.11088 0.11088 2.20527 A27 2.09440 -0.06803 0.00000 -0.08662 -0.08662 2.00778 A28 2.09440 -0.02399 0.00000 -0.02426 -0.02426 2.07013 D1 -3.14159 -0.00137 0.00000 -0.01206 -0.01217 3.12942 D2 -1.04720 0.00771 0.00000 0.00632 0.00640 -1.04080 D3 1.04720 0.00291 0.00000 -0.00339 -0.00340 1.04380 D4 -1.04720 -0.01242 0.00000 -0.01489 -0.01504 -1.06224 D5 1.04720 -0.00334 0.00000 0.00348 0.00353 1.05073 D6 3.14159 -0.00814 0.00000 -0.00623 -0.00626 3.13533 D7 1.04720 0.00078 0.00000 0.00082 0.00078 1.04797 D8 3.14159 0.00986 0.00000 0.01920 0.01935 -3.12224 D9 -1.04720 0.00506 0.00000 0.00949 0.00955 -1.03764 D10 3.14159 0.02675 0.00000 0.04392 0.04390 -3.09769 D11 -1.04720 0.02929 0.00000 0.04837 0.04831 -0.99889 D12 1.04720 0.02370 0.00000 0.03788 0.03787 1.08507 D13 1.04720 -0.03225 0.00000 -0.05459 -0.05449 0.99271 D14 -3.14159 -0.02971 0.00000 -0.05013 -0.05008 3.09151 D15 -1.04720 -0.03530 0.00000 -0.06063 -0.06052 -1.10772 D16 -1.04720 0.00600 0.00000 0.01222 0.01217 -1.03503 D17 1.04720 0.00854 0.00000 0.01668 0.01658 1.06378 D18 -3.14159 0.00295 0.00000 0.00618 0.00614 -3.13545 D19 0.00000 0.00655 0.00000 0.00443 0.00476 0.00476 D20 2.09440 0.00506 0.00000 0.01853 0.01722 2.11161 D21 -2.09440 -0.01062 0.00000 -0.02038 -0.01940 -2.11380 D22 -3.14159 -0.00078 0.00000 -0.00152 -0.00152 3.14007 D23 -1.04720 -0.00042 0.00000 -0.00079 -0.00079 -1.04798 D24 1.04720 -0.00080 0.00000 -0.00155 -0.00155 1.04564 D25 1.04720 -0.00037 0.00000 -0.00065 -0.00066 1.04653 D26 3.14159 0.00000 0.00000 0.00008 0.00007 -3.14152 D27 -1.04720 -0.00038 0.00000 -0.00068 -0.00070 -1.04789 D28 -1.04720 0.00094 0.00000 0.00183 0.00184 -1.04535 D29 1.04720 0.00130 0.00000 0.00257 0.00258 1.04978 D30 3.14159 0.00093 0.00000 0.00180 0.00181 -3.13978 D31 0.00000 0.00020 0.00000 0.00051 0.00051 0.00051 D32 3.14159 0.00020 0.00000 0.00053 0.00053 -3.14107 D33 3.14159 0.00001 0.00000 0.00001 0.00001 -3.14158 Item Value Threshold Converged? Maximum Force 0.184938 0.000450 NO RMS Force 0.032158 0.000300 NO Maximum Displacement 0.895532 0.001800 NO RMS Displacement 0.215019 0.001200 NO Predicted change in Energy=-7.684124D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006257 -0.035209 0.096650 2 6 0 -0.108898 -0.190710 1.626364 3 1 0 0.882056 -0.228276 2.072923 4 1 0 -0.665793 0.640122 2.052804 5 1 0 -0.634625 -1.124267 1.844108 6 6 0 -1.431107 -0.005552 -0.481304 7 6 0 -1.389107 0.085936 -2.019857 8 1 0 -2.405109 0.104756 -2.419082 9 1 0 -0.869294 0.996997 -2.319657 10 1 0 -0.861192 -0.778809 -2.426953 11 1 0 -1.951966 -0.918533 -0.185991 12 1 0 -1.961689 0.860791 -0.081044 13 8 0 0.687923 1.211068 -0.400543 14 6 0 1.310248 2.340421 0.311336 15 8 0 1.383478 2.484246 1.544677 16 1 0 1.740179 3.109874 -0.330465 17 1 0 0.539789 -0.893525 -0.299533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541019 0.000000 3 H 2.175323 1.087573 0.000000 4 H 2.172003 1.087320 1.774925 0.000000 5 H 2.152789 1.093312 1.776366 1.776963 0.000000 6 C 1.537890 2.494952 3.453173 2.724757 2.700638 7 C 2.531117 3.874325 4.691243 4.173352 4.118745 8 H 3.478935 4.661065 5.576242 4.828002 4.777018 9 H 2.765650 4.190457 4.885005 4.391718 4.678864 10 H 2.766302 4.164275 4.857044 4.703165 4.290994 11 H 2.155442 2.685379 3.689286 3.015932 2.428789 12 H 2.158264 2.730152 3.729950 2.506261 3.067208 13 O 1.510726 2.590030 2.868350 2.859622 3.498768 14 C 2.724499 3.185891 3.144001 3.135038 4.258637 15 O 3.221148 3.064188 2.808601 2.803301 4.145330 16 H 3.622708 4.259356 4.201891 4.191461 5.319437 17 H 1.091712 2.150308 2.487619 3.055976 2.455135 6 7 8 9 10 6 C 0.000000 7 C 1.541843 0.000000 8 H 2.171597 1.091785 0.000000 9 H 2.168013 1.090925 1.778963 0.000000 10 H 2.169857 1.091882 1.778884 1.779063 0.000000 11 H 1.091806 2.165371 2.497830 3.064958 2.496242 12 H 1.091913 2.165005 2.496925 2.494648 3.066377 13 O 2.444785 2.863940 3.855551 2.480675 3.235074 14 C 3.694170 4.219441 5.124184 3.671147 4.684332 15 O 4.269142 5.113220 5.977186 4.713806 5.608913 16 H 4.448110 4.668048 5.529599 3.902625 5.126816 17 H 2.169324 2.763964 3.763174 3.104913 2.549866 11 12 13 14 15 11 H 0.000000 12 H 1.782442 0.000000 13 O 3.398566 2.691694 0.000000 14 C 4.637905 3.612318 1.472922 0.000000 15 O 5.069448 4.058167 2.426656 1.243856 0.000000 16 H 5.466340 4.338711 2.172008 1.090324 2.008682 17 H 2.494466 3.063128 2.112216 3.380115 3.939830 16 17 16 H 0.000000 17 H 4.179604 0.000000 Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 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 -0.443754 0.519940 0.471337 2 6 0 0.278563 1.818584 0.063264 3 1 0 1.131077 2.000920 0.713485 4 1 0 0.618296 1.752568 -0.967507 5 1 0 -0.425942 2.649466 0.156209 6 6 0 -1.646132 0.322166 -0.466894 7 6 0 -2.445625 -0.933300 -0.064531 8 1 0 -3.296911 -1.062931 -0.735727 9 1 0 -1.803515 -1.813090 -0.126023 10 1 0 -2.810620 -0.826382 0.958969 11 1 0 -2.292476 1.199834 -0.403822 12 1 0 -1.285833 0.209488 -1.491473 13 8 0 0.374556 -0.747872 0.398445 14 6 0 1.772772 -0.994602 0.006507 15 8 0 2.596730 -0.139319 -0.363308 16 1 0 2.088472 -2.037097 0.054921 17 1 0 -0.787781 0.628026 1.501773 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2569760 1.6386530 1.2899022 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 310.3415547731 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 125 RedAO= T EigKep= 3.90D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/324310/Gau-24427.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998295 0.039316 0.004669 -0.042897 Ang= 6.69 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=32079007. 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) = -346.980582507 A.U. after 15 cycles NFock= 15 Conv=0.60D-08 -V/T= 2.0106 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 -0.011277292 0.020567177 0.024908206 2 6 0.010379891 0.004968993 -0.010523647 3 1 0.001835338 0.000467423 0.004808531 4 1 -0.000824655 0.002023352 0.003481352 5 1 -0.000264614 -0.001329412 -0.000065602 6 6 0.016006008 0.005275682 -0.021683865 7 6 -0.005853660 0.000632760 0.009012082 8 1 -0.001200776 -0.000392323 -0.003776211 9 1 0.000366029 -0.000144927 -0.002378604 10 1 0.000710636 -0.001273037 -0.003761768 11 1 -0.001252476 -0.001566388 0.003738017 12 1 -0.002111090 0.000253324 0.003922089 13 8 0.026421629 0.038847368 0.016180185 14 6 -0.028065984 -0.051672850 0.065211328 15 8 -0.006322437 -0.012120882 -0.064795637 16 1 -0.005315562 -0.009278340 -0.017854535 17 1 0.006769014 0.004742080 -0.006421921 ------------------------------------------------------------------- Cartesian Forces: Max 0.065211328 RMS 0.018530594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.081236412 RMS 0.014166432 Search for a local minimum. Step number 2 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.00D-02 DEPred=-7.68D-02 R= 3.90D-01 Trust test= 3.90D-01 RLast= 3.27D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00369 0.00369 Eigenvalues --- 0.02394 0.03737 0.04485 0.04716 0.04869 Eigenvalues --- 0.05575 0.05651 0.05671 0.05788 0.06839 Eigenvalues --- 0.07825 0.11836 0.15599 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17305 Eigenvalues --- 0.20063 0.21799 0.22368 0.28467 0.28517 Eigenvalues --- 0.28519 0.28872 0.32153 0.34784 0.34800 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.68904 1.01882 RFO step: Lambda=-4.94733397D-02 EMin= 2.36822521D-03 Quartic linear search produced a step of 0.12402. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.764 Iteration 1 RMS(Cart)= 0.07367179 RMS(Int)= 0.00262992 Iteration 2 RMS(Cart)= 0.00325810 RMS(Int)= 0.00039294 Iteration 3 RMS(Cart)= 0.00000411 RMS(Int)= 0.00039293 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91210 -0.00365 0.00024 -0.00854 -0.00830 2.90381 R2 2.90619 -0.00048 -0.00049 -0.00248 -0.00297 2.90322 R3 2.85486 -0.03391 0.00251 -0.06983 -0.06732 2.78754 R4 2.06304 0.00199 0.00040 0.00519 0.00559 2.06862 R5 2.05522 0.00364 -0.00057 0.00627 0.00570 2.06091 R6 2.05474 0.00332 -0.00063 0.00545 0.00483 2.05956 R7 2.06606 0.00125 0.00078 0.00455 0.00532 2.07138 R8 2.91366 0.00065 0.00043 0.00274 0.00317 2.91683 R9 2.06321 0.00292 0.00042 0.00720 0.00763 2.07084 R10 2.06342 0.00267 0.00045 0.00673 0.00718 2.07060 R11 2.06317 0.00250 0.00042 0.00630 0.00672 2.06990 R12 2.06155 0.00070 0.00022 0.00202 0.00223 2.06378 R13 2.06336 0.00274 0.00044 0.00687 0.00732 2.07067 R14 2.78342 -0.08124 -0.00635 -0.19833 -0.20467 2.57875 R15 2.35055 -0.06603 -0.00730 -0.08542 -0.09272 2.25783 R16 2.06041 0.00187 0.00008 0.00413 0.00420 2.06462 A1 1.88945 0.01313 -0.00263 0.05112 0.04803 1.93748 A2 2.02700 -0.00693 0.01443 0.02136 0.03599 2.06299 A3 1.89043 0.00074 -0.00251 0.00522 0.00299 1.89342 A4 1.86099 -0.00218 -0.00616 -0.02000 -0.02790 1.83309 A5 1.92004 -0.00323 0.00117 -0.00601 -0.00614 1.91390 A6 1.87478 -0.00179 -0.00445 -0.05361 -0.05845 1.81633 A7 1.92878 0.00471 0.00225 0.02632 0.02840 1.95718 A8 1.92445 0.00255 0.00171 0.01573 0.01724 1.94168 A9 1.89219 -0.00170 -0.00229 -0.01486 -0.01701 1.87518 A10 1.90925 -0.00358 -0.00017 -0.01263 -0.01325 1.89600 A11 1.90378 -0.00144 -0.00085 -0.00912 -0.00981 1.89398 A12 1.90505 -0.00060 -0.00069 -0.00602 -0.00661 1.89844 A13 1.92934 0.01301 0.00232 0.05133 0.05355 1.98289 A14 1.90098 -0.00521 -0.00120 -0.02453 -0.02607 1.87491 A15 1.90471 -0.00439 -0.00073 -0.01547 -0.01689 1.88782 A16 1.90977 -0.00236 -0.00011 -0.00247 -0.00221 1.90756 A17 1.90916 -0.00186 -0.00018 0.00324 0.00306 1.91222 A18 1.90975 0.00072 -0.00011 -0.01273 -0.01330 1.89645 A19 1.91831 0.00333 0.00095 0.01644 0.01727 1.93557 A20 1.91427 0.00206 0.00045 0.00976 0.01012 1.92439 A21 1.91582 0.00301 0.00064 0.01352 0.01407 1.92990 A22 1.90554 -0.00245 -0.00063 -0.01081 -0.01155 1.89399 A23 1.90419 -0.00333 -0.00080 -0.01608 -0.01700 1.88719 A24 1.90558 -0.00271 -0.00063 -0.01330 -0.01398 1.89159 A25 2.30179 -0.03870 0.02572 -0.03977 -0.01405 2.28774 A26 2.20527 0.00617 0.01375 0.05704 0.07079 2.27606 A27 2.00778 -0.02444 -0.01074 -0.12556 -0.13630 1.87147 A28 2.07013 0.01827 -0.00301 0.06852 0.06552 2.13565 D1 3.12942 0.00052 -0.00151 -0.00378 -0.00589 3.12353 D2 -1.04080 0.00081 0.00079 0.00804 0.00854 -1.03226 D3 1.04380 0.00054 -0.00042 0.00091 0.00007 1.04387 D4 -1.06224 0.00303 -0.00187 0.02303 0.02152 -1.04071 D5 1.05073 0.00332 0.00044 0.03485 0.03595 1.08669 D6 3.13533 0.00305 -0.00078 0.02772 0.02748 -3.12037 D7 1.04797 -0.00344 0.00010 -0.02838 -0.02852 1.01945 D8 -3.12224 -0.00316 0.00240 -0.01655 -0.01409 -3.13633 D9 -1.03764 -0.00343 0.00118 -0.02369 -0.02256 -1.06021 D10 -3.09769 -0.00234 0.00544 0.01036 0.01563 -3.08206 D11 -0.99889 -0.00054 0.00599 0.02336 0.02881 -0.97007 D12 1.08507 -0.00534 0.00470 -0.01568 -0.01099 1.07408 D13 0.99271 -0.00051 -0.00676 -0.03404 -0.04040 0.95231 D14 3.09151 0.00129 -0.00621 -0.02104 -0.02721 3.06430 D15 -1.10772 -0.00351 -0.00751 -0.06008 -0.06701 -1.17473 D16 -1.03503 0.00446 0.00151 0.04340 0.04488 -0.99015 D17 1.06378 0.00626 0.00206 0.05640 0.05806 1.12184 D18 -3.13545 0.00147 0.00076 0.01736 0.01826 -3.11719 D19 0.00476 -0.00475 0.00059 -0.01916 -0.01850 -0.01374 D20 2.11161 0.00606 0.00214 0.04516 0.04610 2.15771 D21 -2.11380 0.00028 -0.00241 0.00088 -0.00040 -2.11420 D22 3.14007 -0.00061 -0.00019 -0.00620 -0.00644 3.13364 D23 -1.04798 -0.00027 -0.00010 -0.00317 -0.00331 -1.05130 D24 1.04564 -0.00046 -0.00019 -0.00509 -0.00535 1.04030 D25 1.04653 -0.00077 -0.00008 -0.00627 -0.00648 1.04005 D26 -3.14152 -0.00044 0.00001 -0.00325 -0.00336 3.13831 D27 -1.04789 -0.00063 -0.00009 -0.00516 -0.00539 -1.05329 D28 -1.04535 0.00091 0.00023 0.00882 0.00923 -1.03612 D29 1.04978 0.00125 0.00032 0.01184 0.01235 1.06213 D30 -3.13978 0.00106 0.00022 0.00993 0.01032 -3.12946 D31 0.00051 0.00022 0.00006 0.00412 0.00422 0.00474 D32 -3.14107 0.00033 0.00007 0.00536 0.00539 -3.13567 D33 -3.14158 0.00011 0.00000 0.00129 0.00133 -3.14025 Item Value Threshold Converged? Maximum Force 0.081236 0.000450 NO RMS Force 0.014166 0.000300 NO Maximum Displacement 0.317345 0.001800 NO RMS Displacement 0.075221 0.001200 NO Predicted change in Energy=-2.221903D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004338 -0.001424 0.150150 2 6 0 -0.100491 -0.193088 1.671743 3 1 0 0.881771 -0.230853 2.144097 4 1 0 -0.679044 0.606102 2.134773 5 1 0 -0.609946 -1.146902 1.851165 6 6 0 -1.400137 0.022420 -0.491295 7 6 0 -1.371268 0.128790 -2.030875 8 1 0 -2.386794 0.134105 -2.441305 9 1 0 -0.868608 1.048739 -2.337022 10 1 0 -0.832325 -0.720506 -2.465515 11 1 0 -1.910181 -0.903274 -0.201788 12 1 0 -1.952831 0.872084 -0.075142 13 8 0 0.671238 1.207045 -0.358898 14 6 0 1.249143 2.254816 0.297130 15 8 0 1.364014 2.467571 1.467202 16 1 0 1.629560 2.941942 -0.462346 17 1 0 0.578870 -0.828236 -0.267641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536629 0.000000 3 H 2.194004 1.090588 0.000000 4 H 2.182440 1.089874 1.771079 0.000000 5 H 2.138302 1.096128 1.774873 1.777141 0.000000 6 C 1.536318 2.532638 3.495216 2.785119 2.734746 7 C 2.577270 3.927832 4.757722 4.249661 4.156590 8 H 3.522797 4.717139 5.642927 4.907105 4.819073 9 H 2.834753 4.266420 4.978113 4.497645 4.735890 10 H 2.836255 4.234460 4.942308 4.790201 4.343385 11 H 2.137623 2.699900 3.708143 3.041945 2.442250 12 H 2.147184 2.759957 3.765164 2.564567 3.096822 13 O 1.475103 2.584462 2.894280 2.898756 3.473741 14 C 2.585234 3.115013 3.118461 3.132586 4.176472 15 O 3.114956 3.043965 2.823515 2.843379 4.136226 16 H 3.421721 4.168432 4.173650 4.186983 5.204456 17 H 1.094668 2.150850 2.503017 3.067778 2.450341 6 7 8 9 10 6 C 0.000000 7 C 1.543520 0.000000 8 H 2.188265 1.095342 0.000000 9 H 2.177743 1.092108 1.775477 0.000000 10 H 2.184466 1.095753 1.774069 1.774276 0.000000 11 H 1.095841 2.168212 2.513712 3.074809 2.513888 12 H 1.095712 2.171542 2.516280 2.514528 3.083141 13 O 2.389866 2.851310 3.852165 2.511804 3.227071 14 C 3.553011 4.099529 5.021600 3.588627 4.562592 15 O 4.177919 5.018785 5.898309 4.633552 5.518515 16 H 4.207554 4.402167 5.285010 3.652324 4.846348 17 H 2.165665 2.797844 3.800800 3.146517 2.614140 11 12 13 14 15 11 H 0.000000 12 H 1.780380 0.000000 13 O 3.337941 2.660537 0.000000 14 C 4.494861 3.507587 1.364613 0.000000 15 O 4.986831 3.990722 2.324545 1.194793 0.000000 16 H 5.232910 4.155450 1.984679 1.092549 2.004669 17 H 2.491053 3.055758 2.039419 3.205221 3.806374 16 17 16 H 0.000000 17 H 3.918687 0.000000 Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 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 -0.372150 0.551856 0.440893 2 6 0 0.367007 1.841212 0.050464 3 1 0 1.238285 2.022419 0.680877 4 1 0 0.690108 1.811698 -0.989997 5 1 0 -0.334508 2.673664 0.178508 6 6 0 -1.607995 0.335421 -0.445739 7 6 0 -2.443496 -0.900815 -0.050629 8 1 0 -3.315642 -1.008257 -0.704534 9 1 0 -1.838357 -1.806650 -0.127891 10 1 0 -2.800269 -0.810622 0.981482 11 1 0 -2.230501 1.233746 -0.365946 12 1 0 -1.270506 0.233812 -1.483218 13 8 0 0.369244 -0.721998 0.381214 14 6 0 1.654461 -0.995043 0.012659 15 8 0 2.525485 -0.265925 -0.357793 16 1 0 1.796450 -2.074026 0.109086 17 1 0 -0.679854 0.631815 1.488378 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2385526 1.7191049 1.3306749 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 315.3289970557 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 125 RedAO= T EigKep= 3.95D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/324310/Gau-24427.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999859 0.005051 -0.002568 0.015793 Ang= 1.92 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=32079007. 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) = -347.000996898 A.U. after 13 cycles NFock= 13 Conv=0.51D-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 -0.005282255 0.006526332 0.006243650 2 6 0.004486826 0.004638680 -0.006479705 3 1 0.001091868 0.000713412 0.000734774 4 1 -0.000825157 0.001334654 0.001796647 5 1 0.000211733 0.000252050 0.000166918 6 6 0.005203555 -0.000754362 -0.009901190 7 6 -0.000518954 -0.000511428 0.006650471 8 1 0.000091391 -0.000258379 0.000191529 9 1 0.000165798 -0.000024657 -0.001302419 10 1 0.000169746 -0.000053674 -0.001152520 11 1 -0.002262146 0.000522599 0.001739576 12 1 -0.001868178 -0.000914909 0.001847123 13 8 0.007996211 0.007189733 0.004712132 14 6 -0.008911581 -0.016778259 -0.013644281 15 8 -0.002184015 -0.004112638 0.018231515 16 1 0.000671038 0.001332464 -0.007638935 17 1 0.001764123 0.000898381 -0.002195285 ------------------------------------------------------------------- Cartesian Forces: Max 0.018231515 RMS 0.005421978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029881256 RMS 0.005518055 Search for a local minimum. Step number 3 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.04D-02 DEPred=-2.22D-02 R= 9.19D-01 TightC=F SS= 1.41D+00 RLast= 3.45D-01 DXNew= 5.0454D-01 1.0360D+00 Trust test= 9.19D-01 RLast= 3.45D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00369 0.00369 Eigenvalues --- 0.02509 0.03428 0.03982 0.04594 0.04770 Eigenvalues --- 0.05332 0.05487 0.05542 0.05806 0.07341 Eigenvalues --- 0.08358 0.12227 0.15756 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16186 0.17839 Eigenvalues --- 0.20586 0.22057 0.22685 0.27275 0.28518 Eigenvalues --- 0.28525 0.29581 0.32152 0.34784 0.34795 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.35119 0.79672 0.99799 RFO step: Lambda=-3.22227615D-03 EMin= 2.36802881D-03 Quartic linear search produced a step of 0.10074. Iteration 1 RMS(Cart)= 0.04699122 RMS(Int)= 0.00086245 Iteration 2 RMS(Cart)= 0.00134136 RMS(Int)= 0.00008543 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00008543 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90381 -0.00493 -0.00084 -0.01419 -0.01502 2.88878 R2 2.90322 -0.00009 -0.00030 -0.00111 -0.00141 2.90181 R3 2.78754 -0.01180 -0.00678 -0.00998 -0.01676 2.77078 R4 2.06862 0.00110 0.00056 0.00287 0.00343 2.07206 R5 2.06091 0.00129 0.00057 0.00041 0.00099 2.06190 R6 2.05956 0.00217 0.00049 0.00302 0.00351 2.06307 R7 2.07138 -0.00030 0.00054 0.00006 0.00059 2.07198 R8 2.91683 -0.00446 0.00032 -0.01515 -0.01483 2.90200 R9 2.07084 0.00108 0.00077 0.00230 0.00307 2.07391 R10 2.07060 0.00094 0.00072 0.00210 0.00283 2.07342 R11 2.06990 -0.00015 0.00068 -0.00099 -0.00032 2.06958 R12 2.06378 0.00041 0.00023 0.00124 0.00146 2.06525 R13 2.07067 0.00057 0.00074 0.00100 0.00174 2.07241 R14 2.57875 -0.02091 -0.02062 -0.02801 -0.04863 2.53012 R15 2.25783 0.01690 -0.00934 0.02870 0.01936 2.27719 R16 2.06462 0.00639 0.00042 0.01751 0.01794 2.08256 A1 1.93748 0.00418 0.00484 0.00715 0.01178 1.94926 A2 2.06299 -0.01085 0.00363 -0.00752 -0.00436 2.05863 A3 1.89342 0.00249 0.00030 -0.00107 -0.00079 1.89263 A4 1.83309 0.00650 -0.00281 0.02895 0.02590 1.85899 A5 1.91390 -0.00304 -0.00062 -0.01099 -0.01157 1.90233 A6 1.81633 0.00055 -0.00589 -0.01859 -0.02446 1.79187 A7 1.95718 -0.00026 0.00286 -0.00019 0.00262 1.95980 A8 1.94168 0.00126 0.00174 0.01113 0.01282 1.95451 A9 1.87518 0.00024 -0.00171 -0.00507 -0.00676 1.86842 A10 1.89600 -0.00082 -0.00134 0.00123 -0.00021 1.89579 A11 1.89398 0.00005 -0.00099 -0.00271 -0.00369 1.89029 A12 1.89844 -0.00048 -0.00067 -0.00497 -0.00560 1.89284 A13 1.98289 0.00169 0.00539 0.00668 0.01196 1.99486 A14 1.87491 -0.00025 -0.00263 0.00254 -0.00016 1.87475 A15 1.88782 -0.00061 -0.00170 0.00258 0.00067 1.88848 A16 1.90756 -0.00027 -0.00022 0.00125 0.00106 1.90861 A17 1.91222 0.00048 0.00031 0.00873 0.00896 1.92118 A18 1.89645 -0.00118 -0.00134 -0.02351 -0.02489 1.87157 A19 1.93557 -0.00083 0.00174 -0.00752 -0.00578 1.92979 A20 1.92439 0.00167 0.00102 0.01026 0.01125 1.93564 A21 1.92990 0.00121 0.00142 0.00570 0.00708 1.93698 A22 1.89399 -0.00042 -0.00116 -0.00153 -0.00269 1.89130 A23 1.88719 -0.00046 -0.00171 -0.00318 -0.00489 1.88230 A24 1.89159 -0.00125 -0.00141 -0.00405 -0.00553 1.88606 A25 2.28774 -0.02988 -0.00142 -0.02461 -0.02603 2.26171 A26 2.27606 -0.00933 0.00713 -0.01173 -0.00460 2.27146 A27 1.87147 0.00006 -0.01373 -0.00754 -0.02127 1.85021 A28 2.13565 0.00927 0.00660 0.01927 0.02587 2.16152 D1 3.12353 -0.00096 -0.00059 -0.00282 -0.00345 3.12009 D2 -1.03226 -0.00131 0.00086 0.00667 0.00757 -1.02469 D3 1.04387 -0.00103 0.00001 0.00387 0.00387 1.04774 D4 -1.04071 0.00314 0.00217 0.03733 0.03948 -1.00123 D5 1.08669 0.00280 0.00362 0.04682 0.05049 1.13718 D6 -3.12037 0.00308 0.00277 0.04402 0.04680 -3.07358 D7 1.01945 -0.00138 -0.00287 0.00705 0.00413 1.02358 D8 -3.13633 -0.00173 -0.00142 0.01654 0.01514 -3.12119 D9 -1.06021 -0.00145 -0.00227 0.01374 0.01145 -1.04876 D10 -3.08206 -0.00290 0.00157 0.04002 0.04173 -3.04034 D11 -0.97007 -0.00235 0.00290 0.04757 0.05057 -0.91950 D12 1.07408 -0.00419 -0.00111 0.02265 0.02169 1.09578 D13 0.95231 0.00338 -0.00407 0.02423 0.02004 0.97235 D14 3.06430 0.00392 -0.00274 0.03179 0.02889 3.09319 D15 -1.17473 0.00209 -0.00675 0.00686 0.00001 -1.17472 D16 -0.99015 0.00087 0.00452 0.03608 0.04061 -0.94954 D17 1.12184 0.00142 0.00585 0.04364 0.04945 1.17129 D18 -3.11719 -0.00042 0.00184 0.01871 0.02058 -3.09662 D19 -0.01374 -0.00177 -0.00186 0.02150 0.01973 0.00599 D20 2.15771 0.00168 0.00464 0.04995 0.05458 2.21229 D21 -2.11420 0.00116 -0.00004 0.04171 0.04159 -2.07261 D22 3.13364 -0.00019 -0.00065 -0.00800 -0.00868 3.12495 D23 -1.05130 -0.00015 -0.00033 -0.00807 -0.00845 -1.05975 D24 1.04030 0.00014 -0.00054 -0.00285 -0.00340 1.03689 D25 1.04005 -0.00079 -0.00065 -0.01650 -0.01718 1.02287 D26 3.13831 -0.00075 -0.00034 -0.01657 -0.01696 3.12135 D27 -1.05329 -0.00046 -0.00054 -0.01135 -0.01190 -1.06519 D28 -1.03612 0.00053 0.00093 0.00617 0.00716 -1.02896 D29 1.06213 0.00056 0.00124 0.00610 0.00738 1.06952 D30 -3.12946 0.00086 0.00104 0.01132 0.01244 -3.11703 D31 0.00474 0.00019 0.00043 0.01957 0.01999 0.02473 D32 -3.13567 0.00017 0.00054 0.01830 0.01885 -3.11683 D33 -3.14025 -0.00001 0.00013 -0.00142 -0.00129 -3.14155 Item Value Threshold Converged? Maximum Force 0.029881 0.000450 NO RMS Force 0.005518 0.000300 NO Maximum Displacement 0.187489 0.001800 NO RMS Displacement 0.046783 0.001200 NO Predicted change in Energy=-2.022811D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013335 0.043662 0.144759 2 6 0 -0.096110 -0.163491 1.657073 3 1 0 0.888585 -0.182255 2.126698 4 1 0 -0.699266 0.606139 2.142609 5 1 0 -0.575215 -1.135714 1.822686 6 6 0 -1.404297 0.037444 -0.505751 7 6 0 -1.384619 0.100262 -2.040011 8 1 0 -2.404137 0.075473 -2.439230 9 1 0 -0.901349 1.017179 -2.386571 10 1 0 -0.838010 -0.752224 -2.460932 11 1 0 -1.912434 -0.881180 -0.185812 12 1 0 -1.975497 0.882534 -0.101504 13 8 0 0.671912 1.242527 -0.348198 14 6 0 1.268613 2.226397 0.336311 15 8 0 1.415432 2.368357 1.523918 16 1 0 1.633371 2.943051 -0.417249 17 1 0 0.584991 -0.768830 -0.284359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528679 0.000000 3 H 2.189196 1.091111 0.000000 4 H 2.185929 1.091729 1.772876 0.000000 5 H 2.126517 1.096443 1.773194 1.775328 0.000000 6 C 1.535571 2.535653 3.497908 2.798981 2.735926 7 C 2.580086 3.924061 4.754864 4.268482 4.135601 8 H 3.520504 4.707844 5.635258 4.917463 4.793313 9 H 2.853759 4.288759 5.001211 4.552282 4.739109 10 H 2.846604 4.225517 4.934810 4.801770 4.308771 11 H 2.138034 2.685207 3.698906 3.017522 2.426315 12 H 2.148123 2.778284 3.781749 2.596383 3.120356 13 O 1.466236 2.566683 2.863925 2.913631 3.453128 14 C 2.538585 3.052613 3.025147 3.124180 4.112518 15 O 3.057394 2.951735 2.673300 2.821372 4.041095 16 H 3.381412 4.116372 4.098038 4.177946 5.150872 17 H 1.096485 2.144643 2.499887 3.070836 2.433171 6 7 8 9 10 6 C 0.000000 7 C 1.535671 0.000000 8 H 2.177032 1.095174 0.000000 9 H 2.179524 1.092882 1.774248 0.000000 10 H 2.183344 1.096672 1.771527 1.772098 0.000000 11 H 1.097467 2.163301 2.496968 3.077240 2.519363 12 H 1.097207 2.172302 2.509988 2.528528 3.087590 13 O 2.405762 2.897641 3.898270 2.584743 3.274529 14 C 3.555985 4.148132 5.081259 3.685787 4.597240 15 O 4.183728 5.068149 5.962631 4.741844 5.540312 16 H 4.204499 4.452311 5.349101 3.743263 4.892793 17 H 2.157859 2.777949 3.780371 3.133422 2.600515 11 12 13 14 15 11 H 0.000000 12 H 1.766854 0.000000 13 O 3.348932 2.683137 0.000000 14 C 4.477578 3.538629 1.338882 0.000000 15 O 4.955538 4.043274 2.307625 1.205039 0.000000 16 H 5.220253 4.167656 1.954726 1.102041 2.036149 17 H 2.501892 3.052301 2.014247 3.134319 3.715029 16 17 16 H 0.000000 17 H 3.859382 0.000000 Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 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 -0.346136 0.514853 0.417310 2 6 0 0.414464 1.792490 0.062361 3 1 0 1.306915 1.926694 0.675584 4 1 0 0.707376 1.815012 -0.989099 5 1 0 -0.263247 2.633306 0.251899 6 6 0 -1.615079 0.355294 -0.432574 7 6 0 -2.499382 -0.834126 -0.030610 8 1 0 -3.392499 -0.880532 -0.662746 9 1 0 -1.955593 -1.776548 -0.133205 10 1 0 -2.829383 -0.743638 1.011311 11 1 0 -2.191399 1.284663 -0.340044 12 1 0 -1.314216 0.262663 -1.483652 13 8 0 0.374271 -0.759472 0.333896 14 6 0 1.645387 -0.999978 -0.011107 15 8 0 2.525110 -0.235667 -0.317758 16 1 0 1.770481 -2.094009 0.032957 17 1 0 -0.629014 0.562302 1.475614 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4374604 1.7009866 1.3286521 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 316.3156811859 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 125 RedAO= T EigKep= 3.91D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/324310/Gau-24427.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999932 -0.008527 -0.002005 0.007651 Ang= -1.33 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=32079007. 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) = -347.003258898 A.U. after 12 cycles NFock= 12 Conv=0.64D-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 -0.000501340 -0.001670803 0.001863286 2 6 0.002621400 0.002345796 -0.001581473 3 1 0.000204855 0.001040087 0.000190076 4 1 -0.000057515 0.000964222 0.000728841 5 1 -0.000094656 0.000225059 0.000443797 6 6 0.002673950 0.000826522 -0.003854304 7 6 -0.000073193 -0.000074185 0.002833462 8 1 0.000031312 0.000071913 -0.000268640 9 1 0.000166935 0.000169857 -0.000552271 10 1 0.000053334 0.000053500 -0.000301192 11 1 -0.000275183 0.000385343 0.000961606 12 1 -0.000857768 -0.000116467 0.000530297 13 8 -0.002562736 -0.001193360 -0.002566276 14 6 -0.000577521 -0.000363640 -0.000445128 15 8 -0.001804557 -0.003391726 0.002088942 16 1 0.001096019 0.001317973 0.000435805 17 1 -0.000043336 -0.000590091 -0.000506829 ------------------------------------------------------------------- Cartesian Forces: Max 0.003854304 RMS 0.001370670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020481334 RMS 0.002916579 Search for a local minimum. Step number 4 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -2.26D-03 DEPred=-2.02D-03 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.81D-01 DXNew= 8.4853D-01 5.4397D-01 Trust test= 1.12D+00 RLast= 1.81D-01 DXMaxT set to 5.44D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00242 0.00368 0.00377 Eigenvalues --- 0.02535 0.03312 0.04037 0.04627 0.04720 Eigenvalues --- 0.05285 0.05451 0.05493 0.05826 0.07382 Eigenvalues --- 0.08491 0.12363 0.15670 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16049 0.17381 0.18296 Eigenvalues --- 0.20844 0.22071 0.22885 0.27517 0.28523 Eigenvalues --- 0.28649 0.32096 0.33794 0.34792 0.34798 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34926 0.37182 0.62221 0.80085 RFO step: Lambda=-1.12679290D-03 EMin= 2.36590062D-03 Quartic linear search produced a step of 0.26012. Iteration 1 RMS(Cart)= 0.03372224 RMS(Int)= 0.00076808 Iteration 2 RMS(Cart)= 0.00081722 RMS(Int)= 0.00003159 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00003158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88878 -0.00099 -0.00391 -0.00215 -0.00606 2.88273 R2 2.90181 -0.00126 -0.00037 -0.00618 -0.00654 2.89526 R3 2.77078 -0.00459 -0.00436 -0.00347 -0.00783 2.76296 R4 2.07206 0.00061 0.00089 0.00230 0.00320 2.07526 R5 2.06190 0.00026 0.00026 -0.00102 -0.00076 2.06114 R6 2.06307 0.00103 0.00091 0.00152 0.00243 2.06550 R7 2.07198 -0.00010 0.00015 0.00081 0.00097 2.07294 R8 2.90200 -0.00172 -0.00386 -0.00603 -0.00989 2.89211 R9 2.07391 0.00009 0.00080 0.00033 0.00113 2.07504 R10 2.07342 0.00055 0.00073 0.00205 0.00279 2.07621 R11 2.06958 0.00008 -0.00008 0.00049 0.00041 2.06999 R12 2.06525 0.00038 0.00038 0.00153 0.00191 2.06716 R13 2.07241 0.00009 0.00045 0.00046 0.00091 2.07332 R14 2.53012 -0.00131 -0.01265 0.00433 -0.00832 2.52180 R15 2.27719 0.00143 0.00504 -0.00156 0.00347 2.28067 R16 2.08256 0.00093 0.00467 0.00228 0.00695 2.08951 A1 1.94926 0.00438 0.00306 0.01059 0.01357 1.96283 A2 2.05863 -0.00683 -0.00113 -0.01120 -0.01242 2.04621 A3 1.89263 0.00075 -0.00021 0.00836 0.00810 1.90072 A4 1.85899 0.00121 0.00674 -0.01295 -0.00620 1.85280 A5 1.90233 -0.00173 -0.00301 0.00007 -0.00301 1.89932 A6 1.79187 0.00211 -0.00636 0.00515 -0.00118 1.79069 A7 1.95980 -0.00037 0.00068 0.00107 0.00174 1.96153 A8 1.95451 0.00008 0.00334 0.00258 0.00591 1.96041 A9 1.86842 0.00090 -0.00176 0.00266 0.00091 1.86932 A10 1.89579 -0.00048 -0.00006 -0.00503 -0.00510 1.89068 A11 1.89029 0.00013 -0.00096 0.00169 0.00073 1.89102 A12 1.89284 -0.00025 -0.00146 -0.00299 -0.00444 1.88840 A13 1.99486 -0.00012 0.00311 0.00209 0.00514 2.00000 A14 1.87475 -0.00035 -0.00004 -0.00499 -0.00508 1.86967 A15 1.88848 0.00023 0.00017 0.00217 0.00226 1.89074 A16 1.90861 0.00062 0.00028 0.00808 0.00837 1.91698 A17 1.92118 0.00005 0.00233 0.00211 0.00440 1.92558 A18 1.87157 -0.00049 -0.00647 -0.01059 -0.01706 1.85450 A19 1.92979 0.00020 -0.00150 0.00306 0.00156 1.93135 A20 1.93564 0.00052 0.00293 0.00371 0.00662 1.94226 A21 1.93698 0.00025 0.00184 0.00189 0.00372 1.94070 A22 1.89130 -0.00036 -0.00070 -0.00306 -0.00377 1.88754 A23 1.88230 -0.00024 -0.00127 -0.00227 -0.00354 1.87876 A24 1.88606 -0.00042 -0.00144 -0.00376 -0.00523 1.88083 A25 2.26171 -0.02048 -0.00677 -0.02979 -0.03656 2.22515 A26 2.27146 -0.00728 -0.00120 -0.00968 -0.01089 2.26058 A27 1.85021 0.00518 -0.00553 0.01627 0.01073 1.86093 A28 2.16152 0.00211 0.00673 -0.00659 0.00014 2.16165 D1 3.12009 0.00087 -0.00090 0.02615 0.02531 -3.13779 D2 -1.02469 0.00003 0.00197 0.02228 0.02431 -1.00038 D3 1.04774 0.00035 0.00101 0.02178 0.02284 1.07058 D4 -1.00123 0.00083 0.01027 0.00817 0.01842 -0.98281 D5 1.13718 0.00000 0.01313 0.00430 0.01742 1.15460 D6 -3.07358 0.00031 0.01217 0.00380 0.01595 -3.05763 D7 1.02358 -0.00017 0.00107 0.01408 0.01511 1.03869 D8 -3.12119 -0.00100 0.00394 0.01021 0.01411 -3.10708 D9 -1.04876 -0.00069 0.00298 0.00971 0.01264 -1.03612 D10 -3.04034 -0.00252 0.01085 -0.02214 -0.01124 -3.05158 D11 -0.91950 -0.00205 0.01315 -0.01411 -0.00093 -0.92043 D12 1.09578 -0.00268 0.00564 -0.02794 -0.02225 1.07353 D13 0.97235 0.00224 0.00521 -0.00531 -0.00011 0.97224 D14 3.09319 0.00271 0.00751 0.00273 0.01020 3.10339 D15 -1.17472 0.00208 0.00000 -0.01110 -0.01112 -1.18584 D16 -0.94954 0.00001 0.01056 -0.00509 0.00547 -0.94407 D17 1.17129 0.00048 0.01286 0.00294 0.01578 1.18707 D18 -3.09662 -0.00015 0.00535 -0.01088 -0.00554 -3.10215 D19 0.00599 -0.00099 0.00513 0.00617 0.01130 0.01729 D20 2.21229 0.00085 0.01420 0.00072 0.01499 2.22727 D21 -2.07261 0.00028 0.01082 -0.00194 0.00880 -2.06380 D22 3.12495 -0.00010 -0.00226 0.00588 0.00362 3.12857 D23 -1.05975 -0.00008 -0.00220 0.00649 0.00429 -1.05547 D24 1.03689 -0.00010 -0.00088 0.00549 0.00461 1.04150 D25 1.02287 -0.00003 -0.00447 0.00500 0.00051 1.02337 D26 3.12135 -0.00002 -0.00441 0.00561 0.00117 3.12252 D27 -1.06519 -0.00003 -0.00310 0.00460 0.00150 -1.06370 D28 -1.02896 0.00015 0.00186 0.01181 0.01369 -1.01527 D29 1.06952 0.00017 0.00192 0.01243 0.01436 1.08388 D30 -3.11703 0.00016 0.00324 0.01142 0.01468 -3.10234 D31 0.02473 -0.00019 0.00520 -0.06791 -0.06270 -0.03797 D32 -3.11683 -0.00034 0.00490 -0.07498 -0.07009 3.09627 D33 -3.14155 -0.00018 -0.00034 -0.00819 -0.00852 3.13312 Item Value Threshold Converged? Maximum Force 0.020481 0.000450 NO RMS Force 0.002917 0.000300 NO Maximum Displacement 0.140254 0.001800 NO RMS Displacement 0.033786 0.001200 NO Predicted change in Energy=-6.749711D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015311 0.047050 0.135444 2 6 0 -0.077746 -0.139015 1.648239 3 1 0 0.910721 -0.128867 2.109182 4 1 0 -0.691920 0.622767 2.135231 5 1 0 -0.535426 -1.118428 1.834220 6 6 0 -1.403320 0.038398 -0.513179 7 6 0 -1.392058 0.097003 -2.042452 8 1 0 -2.413439 0.074144 -2.437591 9 1 0 -0.908283 1.010142 -2.401256 10 1 0 -0.851569 -0.757622 -2.468175 11 1 0 -1.910623 -0.876356 -0.179099 12 1 0 -1.981518 0.877917 -0.103301 13 8 0 0.659881 1.243738 -0.364328 14 6 0 1.253769 2.200221 0.352099 15 8 0 1.341213 2.320358 1.549794 16 1 0 1.690641 2.912625 -0.371944 17 1 0 0.583621 -0.764746 -0.298449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525473 0.000000 3 H 2.187264 1.090706 0.000000 4 H 2.188242 1.093016 1.770337 0.000000 5 H 2.124783 1.096954 1.773747 1.773939 0.000000 6 C 1.532108 2.541722 3.501363 2.803864 2.757131 7 C 2.577044 3.924834 4.752881 4.268450 4.152069 8 H 3.517422 4.711146 5.635991 4.916840 4.816381 9 H 2.856535 4.290544 4.995014 4.558135 4.754902 10 H 2.850553 4.233950 4.945017 4.808566 4.329056 11 H 2.131625 2.691147 3.708767 3.014752 2.450147 12 H 2.147861 2.779638 3.778061 2.595995 3.135373 13 O 1.462094 2.550790 2.839932 2.908740 3.441250 14 C 2.508715 2.987464 2.937631 3.074676 4.051091 15 O 3.001412 2.841066 2.548910 2.712598 3.927840 16 H 3.373312 4.064584 4.001866 4.148009 5.106068 17 H 1.098178 2.149078 2.511577 3.078148 2.434263 6 7 8 9 10 6 C 0.000000 7 C 1.530437 0.000000 8 H 2.173702 1.095389 0.000000 9 H 2.180409 1.093892 1.772825 0.000000 10 H 2.181761 1.097156 1.769804 1.769938 0.000000 11 H 1.098063 2.165277 2.501411 3.082457 2.524987 12 H 1.098683 2.172003 2.506295 2.539668 3.089401 13 O 2.394118 2.888175 3.887373 2.581237 3.273544 14 C 3.533031 4.142198 5.074543 3.697529 4.597306 15 O 4.122579 5.031731 5.919639 4.731564 5.516006 16 H 4.225366 4.496817 5.400681 3.806831 4.932315 17 H 2.153853 2.772628 3.776511 3.130144 2.601448 11 12 13 14 15 11 H 0.000000 12 H 1.757340 0.000000 13 O 3.337155 2.679356 0.000000 14 C 4.445321 3.524622 1.334477 0.000000 15 O 4.876730 3.981696 2.299388 1.206878 0.000000 16 H 5.230934 4.206775 1.961558 1.105719 2.041068 17 H 2.499591 3.052271 2.011010 3.108591 3.675298 16 17 16 H 0.000000 17 H 3.841087 0.000000 Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 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 -0.331403 0.505443 0.422541 2 6 0 0.481759 1.749268 0.077962 3 1 0 1.385964 1.834924 0.681880 4 1 0 0.768526 1.778889 -0.976349 5 1 0 -0.154931 2.618371 0.284347 6 6 0 -1.599259 0.380627 -0.428527 7 6 0 -2.515383 -0.782054 -0.039777 8 1 0 -3.405142 -0.803163 -0.678338 9 1 0 -2.001723 -1.742706 -0.139283 10 1 0 -2.854143 -0.689694 0.999676 11 1 0 -2.143653 1.330011 -0.338816 12 1 0 -1.300956 0.295572 -1.482513 13 8 0 0.348913 -0.785477 0.330831 14 6 0 1.620317 -1.011459 -0.005762 15 8 0 2.476927 -0.229711 -0.339892 16 1 0 1.781682 -2.101839 0.081687 17 1 0 -0.618525 0.550193 1.481575 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5302671 1.7207736 1.3509287 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 317.8327910165 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 125 RedAO= T EigKep= 3.84D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/324310/Gau-24427.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 -0.004402 -0.000480 0.009004 Ang= -1.15 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=32079007. 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) = -347.003983599 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 2.0093 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 -0.000243205 -0.001397858 -0.000765952 2 6 0.000070263 -0.000282676 0.000852634 3 1 -0.000094753 0.000370795 -0.000074299 4 1 0.000512113 0.000427613 -0.000336655 5 1 -0.000055967 -0.000046951 0.000171587 6 6 -0.000879015 -0.000206756 0.001159627 7 6 0.000114528 -0.000149568 -0.000431810 8 1 0.000009359 0.000042987 -0.000051456 9 1 -0.000104811 -0.000039718 0.000232386 10 1 0.000006712 0.000003347 0.000105267 11 1 -0.000134559 -0.000226475 -0.000310594 12 1 0.000329242 0.000203368 -0.000279002 13 8 -0.000350196 -0.000586944 -0.003475456 14 6 0.002724427 0.002662640 0.001293186 15 8 -0.000630163 -0.000575101 -0.000493755 16 1 -0.000760579 0.000184582 0.001780246 17 1 -0.000513398 -0.000383283 0.000624046 ------------------------------------------------------------------- Cartesian Forces: Max 0.003475456 RMS 0.000899875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006018912 RMS 0.001009861 Search for a local minimum. Step number 5 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 5 DE= -7.25D-04 DEPred=-6.75D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 9.1485D-01 3.9651D-01 Trust test= 1.07D+00 RLast= 1.32D-01 DXMaxT set to 5.44D-01 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00241 0.00242 0.00375 0.00421 Eigenvalues --- 0.02555 0.03251 0.04033 0.04571 0.04772 Eigenvalues --- 0.05287 0.05398 0.05467 0.05801 0.07589 Eigenvalues --- 0.08634 0.12470 0.15743 0.16000 0.16000 Eigenvalues --- 0.16004 0.16012 0.16079 0.17138 0.18409 Eigenvalues --- 0.21200 0.22015 0.22505 0.27638 0.28544 Eigenvalues --- 0.28685 0.31212 0.34194 0.34691 0.34796 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34821 0.34863 0.36307 0.46952 0.84873 RFO step: Lambda=-4.23921594D-04 EMin= 2.36722937D-03 Quartic linear search produced a step of 0.08454. Iteration 1 RMS(Cart)= 0.04413558 RMS(Int)= 0.00217176 Iteration 2 RMS(Cart)= 0.00225593 RMS(Int)= 0.00001307 Iteration 3 RMS(Cart)= 0.00000398 RMS(Int)= 0.00001264 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88273 0.00053 -0.00051 0.00030 -0.00021 2.88251 R2 2.89526 0.00043 -0.00055 0.00031 -0.00025 2.89502 R3 2.76296 0.00215 -0.00066 0.00650 0.00584 2.76880 R4 2.07526 -0.00024 0.00027 0.00005 0.00032 2.07557 R5 2.06114 -0.00011 -0.00006 -0.00067 -0.00074 2.06040 R6 2.06550 -0.00014 0.00021 -0.00017 0.00003 2.06553 R7 2.07294 0.00009 0.00008 0.00068 0.00076 2.07370 R8 2.89211 0.00013 -0.00084 -0.00171 -0.00255 2.88956 R9 2.07504 0.00016 0.00010 0.00087 0.00097 2.07600 R10 2.07621 -0.00012 0.00024 0.00030 0.00053 2.07674 R11 2.06999 0.00001 0.00003 0.00015 0.00018 2.07017 R12 2.06716 -0.00016 0.00016 -0.00004 0.00012 2.06727 R13 2.07332 -0.00004 0.00008 0.00019 0.00027 2.07359 R14 2.52180 0.00360 -0.00070 0.00722 0.00652 2.52831 R15 2.28067 -0.00060 0.00029 0.00026 0.00055 2.28122 R16 2.08951 -0.00134 0.00059 -0.00183 -0.00124 2.08826 A1 1.96283 0.00040 0.00115 0.00137 0.00251 1.96534 A2 2.04621 -0.00197 -0.00105 -0.00619 -0.00723 2.03898 A3 1.90072 0.00006 0.00068 -0.00191 -0.00122 1.89950 A4 1.85280 0.00105 -0.00052 0.00359 0.00307 1.85586 A5 1.89932 -0.00029 -0.00025 -0.00117 -0.00144 1.89788 A6 1.79069 0.00084 -0.00010 0.00476 0.00466 1.79534 A7 1.96153 -0.00014 0.00015 -0.00001 0.00013 1.96166 A8 1.96041 -0.00065 0.00050 -0.00246 -0.00196 1.95845 A9 1.86932 0.00049 0.00008 0.00310 0.00318 1.87250 A10 1.89068 0.00002 -0.00043 -0.00342 -0.00386 1.88682 A11 1.89102 0.00005 0.00006 0.00146 0.00152 1.89253 A12 1.88840 0.00026 -0.00038 0.00165 0.00128 1.88967 A13 2.00000 -0.00033 0.00043 0.00007 0.00050 2.00050 A14 1.86967 0.00035 -0.00043 0.00167 0.00123 1.87091 A15 1.89074 0.00002 0.00019 -0.00035 -0.00016 1.89058 A16 1.91698 -0.00018 0.00071 -0.00045 0.00026 1.91724 A17 1.92558 0.00006 0.00037 0.00060 0.00097 1.92655 A18 1.85450 0.00013 -0.00144 -0.00165 -0.00309 1.85142 A19 1.93135 0.00013 0.00013 0.00132 0.00145 1.93280 A20 1.94226 -0.00028 0.00056 -0.00021 0.00035 1.94261 A21 1.94070 -0.00009 0.00031 0.00079 0.00110 1.94180 A22 1.88754 0.00004 -0.00032 -0.00099 -0.00131 1.88622 A23 1.87876 0.00003 -0.00030 -0.00047 -0.00077 1.87799 A24 1.88083 0.00018 -0.00044 -0.00054 -0.00098 1.87985 A25 2.22515 -0.00602 -0.00309 -0.01877 -0.02186 2.20329 A26 2.26058 -0.00196 -0.00092 -0.00457 -0.00554 2.25503 A27 1.86093 0.00221 0.00091 0.00775 0.00860 1.86953 A28 2.16165 -0.00025 0.00001 -0.00305 -0.00309 2.15856 D1 -3.13779 0.00014 0.00214 -0.01628 -0.01413 3.13126 D2 -1.00038 -0.00042 0.00206 -0.02263 -0.02057 -1.02094 D3 1.07058 -0.00016 0.00193 -0.02005 -0.01811 1.05247 D4 -0.98281 0.00032 0.00156 -0.01521 -0.01365 -0.99647 D5 1.15460 -0.00024 0.00147 -0.02156 -0.02009 1.13452 D6 -3.05763 0.00002 0.00135 -0.01898 -0.01763 -3.07526 D7 1.03869 0.00021 0.00128 -0.01437 -0.01310 1.02560 D8 -3.10708 -0.00035 0.00119 -0.02072 -0.01953 -3.12660 D9 -1.03612 -0.00009 0.00107 -0.01814 -0.01707 -1.05319 D10 -3.05158 -0.00048 -0.00095 0.01763 0.01669 -3.03489 D11 -0.92043 -0.00066 -0.00008 0.01832 0.01824 -0.90219 D12 1.07353 -0.00033 -0.00188 0.01708 0.01520 1.08872 D13 0.97224 0.00098 -0.00001 0.02191 0.02190 0.99414 D14 3.10339 0.00080 0.00086 0.02260 0.02346 3.12684 D15 -1.18584 0.00113 -0.00094 0.02135 0.02041 -1.16543 D16 -0.94407 -0.00034 0.00046 0.01531 0.01577 -0.92830 D17 1.18707 -0.00052 0.00133 0.01600 0.01733 1.20440 D18 -3.10215 -0.00019 -0.00047 0.01475 0.01428 -3.08787 D19 0.01729 -0.00023 0.00096 -0.01884 -0.01789 -0.00060 D20 2.22727 -0.00026 0.00127 -0.01853 -0.01726 2.21001 D21 -2.06380 0.00017 0.00074 -0.01649 -0.01574 -2.07954 D22 3.12857 0.00012 0.00031 -0.00242 -0.00211 3.12646 D23 -1.05547 0.00007 0.00036 -0.00292 -0.00256 -1.05803 D24 1.04150 0.00005 0.00039 -0.00322 -0.00283 1.03867 D25 1.02337 0.00002 0.00004 -0.00429 -0.00425 1.01913 D26 3.12252 -0.00002 0.00010 -0.00480 -0.00470 3.11782 D27 -1.06370 -0.00005 0.00013 -0.00509 -0.00496 -1.06866 D28 -1.01527 -0.00006 0.00116 -0.00237 -0.00121 -1.01648 D29 1.08388 -0.00010 0.00121 -0.00287 -0.00166 1.08222 D30 -3.10234 -0.00013 0.00124 -0.00317 -0.00192 -3.10426 D31 -0.03797 0.00029 -0.00530 0.12573 0.12040 0.08242 D32 3.09627 0.00081 -0.00592 0.14537 0.13948 -3.04743 D33 3.13312 0.00061 -0.00072 0.02270 0.02195 -3.12811 Item Value Threshold Converged? Maximum Force 0.006019 0.000450 NO RMS Force 0.001010 0.000300 NO Maximum Displacement 0.195472 0.001800 NO RMS Displacement 0.044174 0.001200 NO Predicted change in Energy=-2.217892D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013039 0.049588 0.126971 2 6 0 -0.071627 -0.128354 1.640783 3 1 0 0.918824 -0.138234 2.096522 4 1 0 -0.661156 0.653643 2.126230 5 1 0 -0.553599 -1.094449 1.837135 6 6 0 -1.401643 0.049663 -0.520127 7 6 0 -1.392003 0.077466 -2.048932 8 1 0 -2.413738 0.060541 -2.443722 9 1 0 -0.896965 0.976780 -2.426966 10 1 0 -0.863276 -0.792070 -2.459314 11 1 0 -1.924698 -0.849422 -0.166681 12 1 0 -1.966735 0.905523 -0.125285 13 8 0 0.674296 1.243333 -0.372342 14 6 0 1.254317 2.191591 0.372256 15 8 0 1.405468 2.235920 1.569106 16 1 0 1.587202 2.988341 -0.317336 17 1 0 0.577006 -0.770529 -0.303865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525361 0.000000 3 H 2.186957 1.090316 0.000000 4 H 2.186773 1.093034 1.767566 0.000000 5 H 2.127366 1.097356 1.774727 1.775097 0.000000 6 C 1.531977 2.543652 3.502388 2.813595 2.754061 7 C 2.576212 3.924252 4.750919 4.277627 4.144613 8 H 3.517376 4.712149 5.635539 4.930291 4.808311 9 H 2.857201 4.295240 5.000229 4.570734 4.752940 10 H 2.849590 4.228242 4.935487 4.812292 4.318195 11 H 2.132812 2.687143 3.703173 3.018805 2.440334 12 H 2.147832 2.789145 3.788443 2.614822 3.138141 13 O 1.465186 2.547665 2.839685 2.893791 3.443071 14 C 2.500906 2.957944 2.917830 3.018401 4.026473 15 O 2.978585 2.788681 2.480242 2.661752 3.873131 16 H 3.375566 4.037292 4.006109 4.059180 5.088609 17 H 1.098346 2.148202 2.505693 3.076796 2.442760 6 7 8 9 10 6 C 0.000000 7 C 1.529088 0.000000 8 H 2.173631 1.095485 0.000000 9 H 2.179513 1.093955 1.772110 0.000000 10 H 2.181468 1.097297 1.769498 1.769466 0.000000 11 H 1.098574 2.164660 2.500422 3.082229 2.527068 12 H 1.098965 2.171730 2.507779 2.539138 3.089844 13 O 2.399210 2.905131 3.901994 2.600267 3.295823 14 C 3.526801 4.163494 5.091731 3.733554 4.626470 15 O 4.126074 5.057170 5.951588 4.780714 5.526672 16 H 4.196444 4.510796 5.394539 3.829883 4.988429 17 H 2.152797 2.764299 3.770174 3.119813 2.592457 11 12 13 14 15 11 H 0.000000 12 H 1.755936 0.000000 13 O 3.343155 2.673985 0.000000 14 C 4.432195 3.503811 1.337925 0.000000 15 O 4.860278 4.001584 2.299797 1.207171 0.000000 16 H 5.204283 4.123770 1.970146 1.105061 2.039075 17 H 2.506704 3.051500 2.017373 3.112883 3.637734 16 17 16 H 0.000000 17 H 3.892271 0.000000 Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 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 -0.325950 0.494681 0.415675 2 6 0 0.506294 1.724432 0.066665 3 1 0 1.405616 1.804531 0.677887 4 1 0 0.807574 1.734875 -0.983975 5 1 0 -0.120038 2.605856 0.253724 6 6 0 -1.598325 0.385192 -0.430509 7 6 0 -2.540328 -0.747449 -0.020797 8 1 0 -3.433309 -0.758042 -0.655274 9 1 0 -2.051106 -1.722101 -0.107117 10 1 0 -2.873042 -0.631889 1.018437 11 1 0 -2.120363 1.349100 -0.358236 12 1 0 -1.304410 0.276469 -1.483846 13 8 0 0.343848 -0.805125 0.322697 14 6 0 1.614452 -1.016036 -0.039418 15 8 0 2.481587 -0.212581 -0.283958 16 1 0 1.759057 -2.110109 -0.096439 17 1 0 -0.610311 0.548035 1.475231 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6321094 1.7119020 1.3491651 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 318.0496414872 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 125 RedAO= T EigKep= 3.84D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/324310/Gau-24427.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.001215 -0.000012 0.003892 Ang= -0.47 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=32079007. 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) = -347.004002408 A.U. after 12 cycles NFock= 12 Conv=0.89D-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 0.002273480 -0.002530434 -0.001184117 2 6 -0.000563683 -0.001072470 0.001398569 3 1 -0.000303984 0.000074641 -0.000238186 4 1 0.000109674 0.000022679 -0.000187544 5 1 -0.000189337 0.000184495 -0.000126254 6 6 -0.001179809 0.000286708 0.001982628 7 6 0.000184635 0.000031302 -0.001252373 8 1 0.000009969 0.000044705 0.000049168 9 1 -0.000007185 0.000055228 0.000262826 10 1 -0.000030162 0.000004978 0.000258335 11 1 0.000350454 -0.000145587 -0.000426397 12 1 0.000417925 0.000206676 -0.000408067 13 8 -0.001680894 0.001398176 -0.001285452 14 6 -0.000590625 0.002337087 0.001365145 15 8 0.000668302 0.000593759 -0.001457901 16 1 0.000967220 -0.001360336 0.000735025 17 1 -0.000435980 -0.000131608 0.000514596 ------------------------------------------------------------------- Cartesian Forces: Max 0.002530434 RMS 0.000943283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003210290 RMS 0.000717404 Search for a local minimum. Step number 6 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -1.88D-05 DEPred=-2.22D-04 R= 8.48D-02 Trust test= 8.48D-02 RLast= 2.05D-01 DXMaxT set to 2.72D-01 ITU= -1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00238 0.00243 0.00375 0.00727 Eigenvalues --- 0.02882 0.03244 0.04149 0.04553 0.04912 Eigenvalues --- 0.05275 0.05393 0.05452 0.05775 0.07550 Eigenvalues --- 0.08647 0.12483 0.15728 0.16000 0.16001 Eigenvalues --- 0.16004 0.16011 0.16074 0.16972 0.18478 Eigenvalues --- 0.20877 0.21951 0.22221 0.27219 0.28521 Eigenvalues --- 0.28750 0.29295 0.32020 0.34676 0.34796 Eigenvalues --- 0.34812 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34843 0.34889 0.35445 0.44509 0.89577 RFO step: Lambda=-1.15496182D-04 EMin= 2.34558615D-03 Quartic linear search produced a step of -0.48338. Iteration 1 RMS(Cart)= 0.02767238 RMS(Int)= 0.00113032 Iteration 2 RMS(Cart)= 0.00116911 RMS(Int)= 0.00000436 Iteration 3 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000421 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000421 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88251 0.00097 0.00010 0.00203 0.00213 2.88465 R2 2.89502 0.00003 0.00012 0.00095 0.00107 2.89609 R3 2.76880 0.00235 -0.00282 0.00701 0.00418 2.77298 R4 2.07557 -0.00034 -0.00015 -0.00072 -0.00087 2.07470 R5 2.06040 -0.00037 0.00036 -0.00068 -0.00032 2.06007 R6 2.06553 -0.00013 -0.00002 -0.00035 -0.00037 2.06517 R7 2.07370 -0.00010 -0.00037 0.00010 -0.00027 2.07344 R8 2.88956 0.00068 0.00123 0.00078 0.00201 2.89157 R9 2.07600 -0.00018 -0.00047 0.00020 -0.00027 2.07573 R10 2.07674 -0.00020 -0.00026 -0.00035 -0.00061 2.07613 R11 2.07017 -0.00003 -0.00009 -0.00002 -0.00010 2.07006 R12 2.06727 -0.00005 -0.00006 -0.00029 -0.00035 2.06693 R13 2.07359 -0.00011 -0.00013 -0.00013 -0.00026 2.07333 R14 2.52831 0.00192 -0.00315 0.00716 0.00401 2.53232 R15 2.28122 -0.00134 -0.00027 -0.00029 -0.00055 2.28067 R16 2.08826 -0.00115 0.00060 -0.00306 -0.00246 2.08581 A1 1.96534 -0.00063 -0.00121 -0.00250 -0.00372 1.96162 A2 2.03898 0.00156 0.00350 -0.00246 0.00103 2.04001 A3 1.89950 -0.00032 0.00059 -0.00112 -0.00054 1.89897 A4 1.85586 -0.00122 -0.00148 -0.00028 -0.00177 1.85409 A5 1.89788 0.00051 0.00070 0.00079 0.00149 1.89937 A6 1.79534 0.00016 -0.00225 0.00654 0.00429 1.79963 A7 1.96166 -0.00006 -0.00006 -0.00057 -0.00063 1.96103 A8 1.95845 -0.00022 0.00095 -0.00312 -0.00217 1.95628 A9 1.87250 -0.00009 -0.00154 0.00215 0.00061 1.87312 A10 1.88682 0.00010 0.00186 -0.00186 0.00001 1.88683 A11 1.89253 0.00019 -0.00073 0.00206 0.00133 1.89386 A12 1.88967 0.00009 -0.00062 0.00165 0.00104 1.89071 A13 2.00050 -0.00055 -0.00024 -0.00214 -0.00239 1.99811 A14 1.87091 0.00023 -0.00060 0.00232 0.00172 1.87263 A15 1.89058 0.00016 0.00008 -0.00057 -0.00049 1.89009 A16 1.91724 0.00003 -0.00012 -0.00125 -0.00137 1.91587 A17 1.92655 -0.00002 -0.00047 -0.00088 -0.00135 1.92520 A18 1.85142 0.00022 0.00149 0.00302 0.00451 1.85592 A19 1.93280 0.00005 -0.00070 0.00071 0.00001 1.93281 A20 1.94261 -0.00032 -0.00017 -0.00164 -0.00181 1.94080 A21 1.94180 -0.00026 -0.00053 -0.00054 -0.00108 1.94073 A22 1.88622 0.00013 0.00063 0.00014 0.00077 1.88700 A23 1.87799 0.00014 0.00037 0.00059 0.00097 1.87895 A24 1.87985 0.00028 0.00048 0.00083 0.00130 1.88115 A25 2.20329 0.00321 0.01056 -0.00706 0.00351 2.20680 A26 2.25503 0.00132 0.00268 -0.00124 0.00144 2.25648 A27 1.86953 -0.00045 -0.00416 0.00374 -0.00042 1.86912 A28 2.15856 -0.00087 0.00150 -0.00246 -0.00097 2.15759 D1 3.13126 0.00034 0.00683 -0.01592 -0.00909 3.12217 D2 -1.02094 0.00026 0.00994 -0.02110 -0.01115 -1.03209 D3 1.05247 0.00019 0.00875 -0.01951 -0.01075 1.04172 D4 -0.99647 -0.00062 0.00660 -0.02058 -0.01398 -1.01044 D5 1.13452 -0.00069 0.00971 -0.02575 -0.01604 1.11848 D6 -3.07526 -0.00077 0.00852 -0.02416 -0.01563 -3.09089 D7 1.02560 0.00032 0.00633 -0.01454 -0.00822 1.01738 D8 -3.12660 0.00025 0.00944 -0.01971 -0.01028 -3.13688 D9 -1.05319 0.00018 0.00825 -0.01813 -0.00988 -1.06307 D10 -3.03489 0.00028 -0.00807 0.00552 -0.00254 -3.03743 D11 -0.90219 0.00013 -0.00882 0.00423 -0.00459 -0.90678 D12 1.08872 0.00058 -0.00735 0.00861 0.00127 1.08999 D13 0.99414 -0.00035 -0.01059 0.01072 0.00014 0.99428 D14 3.12684 -0.00050 -0.01134 0.00943 -0.00191 3.12493 D15 -1.16543 -0.00006 -0.00987 0.01382 0.00395 -1.16148 D16 -0.92830 -0.00018 -0.00762 0.00304 -0.00458 -0.93288 D17 1.20440 -0.00033 -0.00838 0.00175 -0.00663 1.19777 D18 -3.08787 0.00011 -0.00690 0.00614 -0.00077 -3.08864 D19 -0.00060 0.00045 0.00865 -0.00238 0.00627 0.00567 D20 2.21001 -0.00027 0.00834 -0.00781 0.00054 2.21055 D21 -2.07954 -0.00011 0.00761 -0.00426 0.00334 -2.07620 D22 3.12646 0.00007 0.00102 -0.00031 0.00071 3.12717 D23 -1.05803 0.00006 0.00124 -0.00075 0.00049 -1.05754 D24 1.03867 0.00003 0.00137 -0.00117 0.00020 1.03887 D25 1.01913 0.00013 0.00205 -0.00091 0.00114 1.02027 D26 3.11782 0.00013 0.00227 -0.00134 0.00093 3.11875 D27 -1.06866 0.00009 0.00240 -0.00177 0.00063 -1.06803 D28 -1.01648 -0.00014 0.00058 -0.00332 -0.00274 -1.01921 D29 1.08222 -0.00014 0.00080 -0.00376 -0.00296 1.07926 D30 -3.10426 -0.00018 0.00093 -0.00418 -0.00325 -3.10751 D31 0.08242 -0.00051 -0.05820 -0.03102 -0.08920 -0.00678 D32 -3.04743 -0.00149 -0.06742 -0.03561 -0.10304 3.13271 D33 -3.12811 -0.00114 -0.01061 -0.00530 -0.01590 3.13917 Item Value Threshold Converged? Maximum Force 0.003210 0.000450 NO RMS Force 0.000717 0.000300 NO Maximum Displacement 0.146500 0.001800 NO RMS Displacement 0.027703 0.001200 NO Predicted change in Energy=-1.418671D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010745 0.048136 0.124941 2 6 0 -0.067751 -0.135059 1.639326 3 1 0 0.923539 -0.151885 2.092619 4 1 0 -0.650767 0.650408 2.126598 5 1 0 -0.556066 -1.098199 1.833723 6 6 0 -1.402648 0.044603 -0.516372 7 6 0 -1.396148 0.080688 -2.046087 8 1 0 -2.418525 0.061473 -2.438952 9 1 0 -0.905682 0.984691 -2.418321 10 1 0 -0.863894 -0.784349 -2.461025 11 1 0 -1.920280 -0.859501 -0.168227 12 1 0 -1.968392 0.897639 -0.117279 13 8 0 0.667211 1.250536 -0.372926 14 6 0 1.247620 2.202490 0.370468 15 8 0 1.335412 2.287054 1.571175 16 1 0 1.664727 2.949452 -0.326926 17 1 0 0.581025 -0.768848 -0.308302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526490 0.000000 3 H 2.187385 1.090144 0.000000 4 H 2.186090 1.092841 1.767277 0.000000 5 H 2.128708 1.097215 1.775322 1.775492 0.000000 6 C 1.532544 2.541901 3.500941 2.813826 2.746934 7 C 2.575610 3.923449 4.750151 4.276854 4.141068 8 H 3.517262 4.711381 5.634718 4.931132 4.803056 9 H 2.854160 4.291907 4.998644 4.564320 4.747688 10 H 2.847476 4.227091 4.932606 4.811470 4.317189 11 H 2.134497 2.687737 3.701277 3.026171 2.434310 12 H 2.147722 2.786497 3.787930 2.613856 3.128010 13 O 1.467399 2.551313 2.848052 2.888744 3.447066 14 C 2.506991 2.967210 2.934947 3.016094 4.035956 15 O 2.986048 2.800026 2.527839 2.632871 3.886716 16 H 3.380683 4.047448 4.002730 4.082511 5.097431 17 H 1.097886 2.148454 2.502475 3.075766 2.447390 6 7 8 9 10 6 C 0.000000 7 C 1.530154 0.000000 8 H 2.174535 1.095430 0.000000 9 H 2.179025 1.093771 1.772414 0.000000 10 H 2.181535 1.097159 1.769967 1.770049 0.000000 11 H 1.098432 2.164492 2.500526 3.081132 2.525573 12 H 1.098641 2.171445 2.508377 2.536085 3.089037 13 O 2.399826 2.902665 3.899244 2.593898 3.293205 14 C 3.530847 4.163087 5.090915 3.727880 4.625695 15 O 4.108943 5.041236 5.926751 4.757598 5.525315 16 H 4.228809 4.533682 5.428998 3.852430 4.988945 17 H 2.154055 2.766012 3.771791 3.120477 2.592730 11 12 13 14 15 11 H 0.000000 12 H 1.758537 0.000000 13 O 3.345036 2.671384 0.000000 14 C 4.438645 3.504749 1.340047 0.000000 15 O 4.850346 3.961877 2.302258 1.206878 0.000000 16 H 5.233123 4.177731 1.970652 1.103762 2.037157 17 H 2.506864 3.051753 2.022256 3.119924 3.666071 16 17 16 H 0.000000 17 H 3.873049 0.000000 Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 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 -0.330411 0.496232 0.424828 2 6 0 0.498197 1.731344 0.081204 3 1 0 1.386684 1.821740 0.706371 4 1 0 0.816681 1.734694 -0.964194 5 1 0 -0.137931 2.609076 0.250937 6 6 0 -1.593875 0.383053 -0.435137 7 6 0 -2.533045 -0.756915 -0.035380 8 1 0 -3.419878 -0.772466 -0.678228 9 1 0 -2.035272 -1.727254 -0.119035 10 1 0 -2.875188 -0.644082 1.000943 11 1 0 -2.123588 1.342767 -0.365091 12 1 0 -1.288043 0.274772 -1.484781 13 8 0 0.345733 -0.802894 0.333379 14 6 0 1.622113 -1.013032 -0.016510 15 8 0 2.470163 -0.213532 -0.329827 16 1 0 1.796009 -2.102040 0.029426 17 1 0 -0.624520 0.550103 1.481214 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5836851 1.7152545 1.3523937 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 317.8768459777 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 125 RedAO= T EigKep= 3.86D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/324310/Gau-24427.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000571 0.000476 -0.001592 Ang= 0.20 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=32079007. 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) = -347.004138087 A.U. after 12 cycles NFock= 12 Conv=0.79D-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 -0.000186954 -0.000491138 -0.000183532 2 6 -0.000708181 0.000014716 0.000639894 3 1 0.000148380 0.000050025 0.000070779 4 1 0.000171218 -0.000198659 -0.000129150 5 1 0.000196110 -0.000014985 -0.000122389 6 6 -0.000513748 0.000070156 0.000927224 7 6 0.000104334 0.000057978 -0.000582771 8 1 0.000007207 0.000028833 -0.000002961 9 1 0.000017156 0.000058329 0.000063856 10 1 -0.000020343 -0.000000452 0.000104902 11 1 0.000206690 -0.000003527 -0.000195757 12 1 0.000202980 0.000056181 -0.000167144 13 8 0.000413032 0.000213861 -0.000369706 14 6 0.000211343 -0.000144179 0.000841272 15 8 0.000023733 0.000200581 -0.001113679 16 1 -0.000350898 -0.000211797 0.000224997 17 1 0.000077942 0.000314076 -0.000005835 ------------------------------------------------------------------- Cartesian Forces: Max 0.001113679 RMS 0.000336541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001093842 RMS 0.000233426 Search for a local minimum. Step number 7 out of a maximum of 87 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 2 3 4 5 6 7 DE= -1.36D-04 DEPred=-1.42D-04 R= 9.56D-01 TightC=F SS= 1.41D+00 RLast= 1.43D-01 DXNew= 4.5742D-01 4.2920D-01 Trust test= 9.56D-01 RLast= 1.43D-01 DXMaxT set to 4.29D-01 ITU= 1 -1 1 1 1 0 0 Eigenvalues --- 0.00237 0.00243 0.00277 0.00376 0.00853 Eigenvalues --- 0.03143 0.03260 0.04105 0.04652 0.04994 Eigenvalues --- 0.05241 0.05406 0.05455 0.05847 0.07548 Eigenvalues --- 0.08595 0.12463 0.15838 0.15986 0.16000 Eigenvalues --- 0.16002 0.16013 0.16079 0.17210 0.18217 Eigenvalues --- 0.21134 0.21692 0.22797 0.27451 0.28241 Eigenvalues --- 0.28596 0.29903 0.33542 0.34753 0.34804 Eigenvalues --- 0.34811 0.34813 0.34813 0.34813 0.34836 Eigenvalues --- 0.34889 0.35012 0.36301 0.52684 0.89033 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-7.59014329D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91523 0.08477 Iteration 1 RMS(Cart)= 0.00997205 RMS(Int)= 0.00004303 Iteration 2 RMS(Cart)= 0.00005101 RMS(Int)= 0.00000088 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88465 0.00048 -0.00018 0.00175 0.00157 2.88621 R2 2.89609 -0.00007 -0.00009 0.00009 0.00000 2.89609 R3 2.77298 0.00033 -0.00035 0.00147 0.00111 2.77410 R4 2.07470 -0.00019 0.00007 -0.00065 -0.00057 2.07413 R5 2.06007 0.00017 0.00003 0.00033 0.00036 2.06043 R6 2.06517 -0.00029 0.00003 -0.00067 -0.00064 2.06453 R7 2.07344 -0.00010 0.00002 -0.00034 -0.00032 2.07311 R8 2.89157 0.00042 -0.00017 0.00156 0.00139 2.89296 R9 2.07573 -0.00015 0.00002 -0.00043 -0.00041 2.07532 R10 2.07613 -0.00012 0.00005 -0.00044 -0.00039 2.07574 R11 2.07006 -0.00001 0.00001 -0.00006 -0.00006 2.07001 R12 2.06693 0.00003 0.00003 -0.00001 0.00001 2.06694 R13 2.07333 -0.00005 0.00002 -0.00019 -0.00017 2.07316 R14 2.53232 -0.00019 -0.00034 0.00034 0.00000 2.53233 R15 2.28067 -0.00109 0.00005 -0.00091 -0.00086 2.27981 R16 2.08581 -0.00042 0.00021 -0.00142 -0.00121 2.08459 A1 1.96162 -0.00011 0.00032 -0.00086 -0.00055 1.96107 A2 2.04001 0.00055 -0.00009 0.00114 0.00105 2.04106 A3 1.89897 -0.00004 0.00005 0.00104 0.00109 1.90005 A4 1.85409 -0.00041 0.00015 -0.00230 -0.00215 1.85194 A5 1.89937 0.00022 -0.00013 0.00215 0.00203 1.90140 A6 1.79963 -0.00022 -0.00036 -0.00103 -0.00139 1.79824 A7 1.96103 -0.00001 0.00005 -0.00066 -0.00061 1.96043 A8 1.95628 0.00004 0.00018 -0.00022 -0.00004 1.95624 A9 1.87312 -0.00014 -0.00005 -0.00032 -0.00037 1.87274 A10 1.88683 -0.00002 0.00000 -0.00021 -0.00021 1.88662 A11 1.89386 0.00002 -0.00011 0.00018 0.00007 1.89393 A12 1.89071 0.00011 -0.00009 0.00134 0.00125 1.89196 A13 1.99811 -0.00030 0.00020 -0.00233 -0.00213 1.99599 A14 1.87263 0.00010 -0.00015 0.00115 0.00101 1.87363 A15 1.89009 0.00008 0.00004 -0.00048 -0.00044 1.88965 A16 1.91587 0.00007 0.00012 0.00005 0.00017 1.91604 A17 1.92520 0.00000 0.00011 -0.00123 -0.00112 1.92408 A18 1.85592 0.00008 -0.00038 0.00332 0.00294 1.85886 A19 1.93281 0.00005 0.00000 0.00013 0.00013 1.93294 A20 1.94080 -0.00010 0.00015 -0.00093 -0.00078 1.94002 A21 1.94073 -0.00012 0.00009 -0.00086 -0.00077 1.93995 A22 1.88700 0.00003 -0.00007 0.00037 0.00030 1.88730 A23 1.87895 0.00005 -0.00008 0.00060 0.00052 1.87947 A24 1.88115 0.00010 -0.00011 0.00079 0.00068 1.88183 A25 2.20680 0.00064 -0.00030 0.00120 0.00090 2.20771 A26 2.25648 0.00049 -0.00012 0.00115 0.00103 2.25751 A27 1.86912 -0.00031 0.00004 -0.00078 -0.00074 1.86837 A28 2.15759 -0.00018 0.00008 -0.00037 -0.00029 2.15730 D1 3.12217 0.00015 0.00077 0.01543 0.01620 3.13837 D2 -1.03209 0.00015 0.00095 0.01450 0.01545 -1.01665 D3 1.04172 0.00023 0.00091 0.01580 0.01671 1.05843 D4 -1.01044 -0.00006 0.00118 0.01241 0.01360 -0.99685 D5 1.11848 -0.00006 0.00136 0.01148 0.01284 1.13132 D6 -3.09089 0.00002 0.00133 0.01278 0.01411 -3.07678 D7 1.01738 -0.00003 0.00070 0.01257 0.01327 1.03065 D8 -3.13688 -0.00003 0.00087 0.01164 0.01251 -3.12437 D9 -1.06307 0.00005 0.00084 0.01294 0.01378 -1.04929 D10 -3.03743 0.00003 0.00022 -0.01261 -0.01239 -3.04982 D11 -0.90678 -0.00001 0.00039 -0.01322 -0.01283 -0.91961 D12 1.08999 0.00017 -0.00011 -0.00901 -0.00912 1.08088 D13 0.99428 -0.00029 -0.00001 -0.01171 -0.01172 0.98256 D14 3.12493 -0.00033 0.00016 -0.01232 -0.01216 3.11278 D15 -1.16148 -0.00015 -0.00033 -0.00811 -0.00845 -1.16993 D16 -0.93288 0.00005 0.00039 -0.01038 -0.00999 -0.94288 D17 1.19777 0.00001 0.00056 -0.01100 -0.01043 1.18734 D18 -3.08864 0.00020 0.00007 -0.00679 -0.00672 -3.09536 D19 0.00567 0.00005 -0.00053 0.00082 0.00029 0.00596 D20 2.21055 -0.00004 -0.00005 -0.00144 -0.00149 2.20907 D21 -2.07620 -0.00004 -0.00028 -0.00038 -0.00066 -2.07686 D22 3.12717 0.00004 -0.00006 0.00269 0.00263 3.12980 D23 -1.05754 0.00004 -0.00004 0.00262 0.00258 -1.05496 D24 1.03887 0.00003 -0.00002 0.00242 0.00240 1.04127 D25 1.02027 0.00007 -0.00010 0.00276 0.00266 1.02293 D26 3.11875 0.00007 -0.00008 0.00269 0.00262 3.12137 D27 -1.06803 0.00005 -0.00005 0.00249 0.00243 -1.06560 D28 -1.01921 -0.00008 0.00023 -0.00059 -0.00036 -1.01957 D29 1.07926 -0.00008 0.00025 -0.00065 -0.00040 1.07886 D30 -3.10751 -0.00009 0.00028 -0.00086 -0.00058 -3.10810 D31 -0.00678 0.00009 0.00756 0.00310 0.01066 0.00388 D32 3.13271 0.00023 0.00874 0.00271 0.01145 -3.13903 D33 3.13917 0.00016 0.00135 -0.00044 0.00090 3.14008 Item Value Threshold Converged? Maximum Force 0.001094 0.000450 NO RMS Force 0.000233 0.000300 YES Maximum Displacement 0.029454 0.001800 NO RMS Displacement 0.009978 0.001200 NO Predicted change in Energy=-1.285425D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011878 0.042667 0.127521 2 6 0 -0.071083 -0.134507 1.643373 3 1 0 0.919421 -0.136298 2.099142 4 1 0 -0.664922 0.645707 2.125227 5 1 0 -0.546899 -1.103185 1.840275 6 6 0 -1.403455 0.040777 -0.514508 7 6 0 -1.393022 0.088115 -2.044629 8 1 0 -2.414322 0.072310 -2.440354 9 1 0 -0.901059 0.994851 -2.408161 10 1 0 -0.859821 -0.774218 -2.463727 11 1 0 -1.919901 -0.866740 -0.174257 12 1 0 -1.969613 0.891581 -0.111819 13 8 0 0.667319 1.242774 -0.375895 14 6 0 1.248111 2.198556 0.362273 15 8 0 1.344942 2.285806 1.561633 16 1 0 1.654773 2.946604 -0.339098 17 1 0 0.580041 -0.775471 -0.302560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527319 0.000000 3 H 2.187838 1.090333 0.000000 4 H 2.186539 1.092503 1.767019 0.000000 5 H 2.129026 1.097045 1.775380 1.775880 0.000000 6 C 1.532544 2.542123 3.501182 2.807058 2.754513 7 C 2.574463 3.924085 4.750641 4.269513 4.150614 8 H 3.516617 4.712787 5.635990 4.922775 4.815894 9 H 2.850786 4.287101 4.990934 4.552941 4.751462 10 H 2.846204 4.230793 4.938868 4.807565 4.327883 11 H 2.135098 2.694081 3.709938 3.024912 2.449363 12 H 2.147246 2.781721 3.780397 2.601355 3.132711 13 O 1.467989 2.553347 2.844504 2.896026 3.448080 14 C 2.508094 2.970635 2.928531 3.029694 4.038322 15 O 2.988195 2.805303 2.517256 2.654641 3.891268 16 H 3.380578 4.049940 3.998755 4.092434 5.098806 17 H 1.097583 2.149756 2.508365 3.076334 2.443181 6 7 8 9 10 6 C 0.000000 7 C 1.530889 0.000000 8 H 2.175254 1.095400 0.000000 9 H 2.179124 1.093779 1.772592 0.000000 10 H 2.181561 1.097071 1.770206 1.770422 0.000000 11 H 1.098214 2.165096 2.502291 3.081215 2.524678 12 H 1.098436 2.171122 2.508195 2.534888 3.088365 13 O 2.398356 2.891870 3.889535 2.579027 3.280161 14 C 3.529243 4.150027 5.078293 3.707175 4.611621 15 O 4.111472 5.033033 5.920095 4.740290 5.516181 16 H 4.222246 4.513186 5.406882 3.823956 4.968073 17 H 2.155327 2.770119 3.775592 3.124300 2.596891 11 12 13 14 15 11 H 0.000000 12 H 1.760131 0.000000 13 O 3.344310 2.673290 0.000000 14 C 4.440743 3.505238 1.340049 0.000000 15 O 4.859121 3.966180 2.302413 1.206421 0.000000 16 H 5.229441 4.172643 1.969634 1.103119 2.036032 17 H 2.504895 3.052242 2.021461 3.119801 3.664930 16 17 16 H 0.000000 17 H 3.874303 0.000000 Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 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 -0.330740 0.501273 0.425789 2 6 0 0.498578 1.735389 0.076661 3 1 0 1.396331 1.818134 0.689866 4 1 0 0.802538 1.742609 -0.972681 5 1 0 -0.131305 2.614506 0.260803 6 6 0 -1.595168 0.386570 -0.432556 7 6 0 -2.525106 -0.763204 -0.036505 8 1 0 -3.412627 -0.783138 -0.678231 9 1 0 -2.018982 -1.728757 -0.125381 10 1 0 -2.866164 -0.657120 1.000794 11 1 0 -2.131403 1.341829 -0.355057 12 1 0 -1.290250 0.284178 -1.482843 13 8 0 0.342553 -0.800050 0.335091 14 6 0 1.617238 -1.014937 -0.018087 15 8 0 2.470041 -0.219248 -0.326401 16 1 0 1.783712 -2.104804 0.018646 17 1 0 -0.621409 0.556404 1.482747 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5654951 1.7203985 1.3536253 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 317.9060545473 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 125 RedAO= T EigKep= 3.86D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/324310/Gau-24427.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000156 -0.000165 0.000005 Ang= 0.03 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=32079007. 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) = -347.004148246 A.U. after 10 cycles NFock= 10 Conv=0.67D-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 -0.000161623 -0.000054654 0.000118400 2 6 0.000114010 -0.000085614 0.000048200 3 1 -0.000033581 -0.000056662 0.000004761 4 1 0.000002350 0.000047965 -0.000025367 5 1 -0.000039899 0.000009155 -0.000071778 6 6 -0.000064674 0.000073673 0.000172301 7 6 -0.000021157 -0.000023534 -0.000256581 8 1 -0.000008635 -0.000014437 -0.000004712 9 1 -0.000028757 -0.000048869 0.000048848 10 1 -0.000006484 0.000001855 0.000003284 11 1 0.000060378 0.000023517 -0.000015601 12 1 0.000044832 -0.000007750 -0.000021926 13 8 0.000220227 0.000208817 0.000056106 14 6 0.000004142 -0.000237625 0.000260184 15 8 -0.000056822 0.000041358 -0.000291297 16 1 -0.000045802 0.000029494 -0.000041490 17 1 0.000021493 0.000093311 0.000016669 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291297 RMS 0.000101205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000293550 RMS 0.000066065 Search for a local minimum. Step number 8 out of a maximum of 87 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 2 3 4 5 6 7 8 DE= -1.02D-05 DEPred=-1.29D-05 R= 7.90D-01 TightC=F SS= 1.41D+00 RLast= 5.65D-02 DXNew= 7.2182D-01 1.6959D-01 Trust test= 7.90D-01 RLast= 5.65D-02 DXMaxT set to 4.29D-01 ITU= 1 1 -1 1 1 1 0 0 Eigenvalues --- 0.00237 0.00244 0.00330 0.00438 0.00871 Eigenvalues --- 0.03110 0.03350 0.04245 0.04468 0.04987 Eigenvalues --- 0.05284 0.05414 0.05459 0.05846 0.07585 Eigenvalues --- 0.08580 0.12445 0.15466 0.15976 0.16000 Eigenvalues --- 0.16002 0.16046 0.16089 0.17235 0.18060 Eigenvalues --- 0.21317 0.21911 0.22880 0.26725 0.28246 Eigenvalues --- 0.28611 0.29890 0.33943 0.34722 0.34789 Eigenvalues --- 0.34812 0.34813 0.34813 0.34818 0.34830 Eigenvalues --- 0.34997 0.35148 0.35492 0.51927 0.85901 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-8.13386495D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.81847 0.16588 0.01565 Iteration 1 RMS(Cart)= 0.00552059 RMS(Int)= 0.00001373 Iteration 2 RMS(Cart)= 0.00001763 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88621 -0.00004 -0.00032 0.00045 0.00013 2.88634 R2 2.89609 0.00006 -0.00002 0.00008 0.00007 2.89616 R3 2.77410 0.00010 -0.00027 0.00053 0.00026 2.77436 R4 2.07413 -0.00006 0.00012 -0.00034 -0.00022 2.07391 R5 2.06043 -0.00003 -0.00006 0.00008 0.00002 2.06045 R6 2.06453 0.00002 0.00012 -0.00017 -0.00005 2.06449 R7 2.07311 -0.00001 0.00006 -0.00014 -0.00008 2.07303 R8 2.89296 0.00020 -0.00028 0.00103 0.00074 2.89370 R9 2.07532 -0.00005 0.00008 -0.00029 -0.00021 2.07512 R10 2.07574 -0.00004 0.00008 -0.00022 -0.00014 2.07560 R11 2.07001 0.00001 0.00001 0.00000 0.00001 2.07002 R12 2.06694 -0.00007 0.00000 -0.00015 -0.00014 2.06680 R13 2.07316 -0.00001 0.00003 -0.00008 -0.00004 2.07312 R14 2.53233 -0.00020 -0.00006 -0.00047 -0.00054 2.53179 R15 2.27981 -0.00029 0.00017 -0.00058 -0.00042 2.27939 R16 2.08459 0.00003 0.00026 -0.00031 -0.00006 2.08454 A1 1.96107 -0.00006 0.00016 -0.00022 -0.00006 1.96101 A2 2.04106 0.00005 -0.00021 0.00061 0.00040 2.04147 A3 1.90005 -0.00002 -0.00019 0.00003 -0.00016 1.89989 A4 1.85194 0.00005 0.00042 -0.00046 -0.00005 1.85190 A5 1.90140 0.00003 -0.00039 0.00078 0.00039 1.90179 A6 1.79824 -0.00004 0.00019 -0.00072 -0.00054 1.79770 A7 1.96043 0.00006 0.00012 0.00013 0.00025 1.96068 A8 1.95624 -0.00005 0.00004 -0.00020 -0.00016 1.95608 A9 1.87274 -0.00011 0.00006 -0.00074 -0.00069 1.87206 A10 1.88662 0.00001 0.00004 0.00014 0.00018 1.88680 A11 1.89393 0.00002 -0.00003 0.00014 0.00010 1.89403 A12 1.89196 0.00006 -0.00024 0.00056 0.00032 1.89228 A13 1.99599 0.00016 0.00042 -0.00024 0.00019 1.99617 A14 1.87363 -0.00008 -0.00021 -0.00037 -0.00058 1.87306 A15 1.88965 -0.00005 0.00009 -0.00001 0.00008 1.88972 A16 1.91604 -0.00007 -0.00001 -0.00044 -0.00045 1.91559 A17 1.92408 -0.00002 0.00022 -0.00005 0.00018 1.92426 A18 1.85886 0.00004 -0.00060 0.00122 0.00061 1.85947 A19 1.93294 0.00000 -0.00002 0.00003 0.00001 1.93295 A20 1.94002 -0.00004 0.00017 -0.00042 -0.00025 1.93978 A21 1.93995 0.00000 0.00016 -0.00029 -0.00013 1.93982 A22 1.88730 0.00002 -0.00007 0.00022 0.00015 1.88745 A23 1.87947 0.00000 -0.00011 0.00015 0.00004 1.87951 A24 1.88183 0.00002 -0.00014 0.00034 0.00019 1.88203 A25 2.20771 0.00007 -0.00022 0.00031 0.00009 2.20780 A26 2.25751 0.00008 -0.00021 0.00049 0.00028 2.25779 A27 1.86837 -0.00008 0.00014 -0.00037 -0.00023 1.86815 A28 2.15730 -0.00001 0.00007 -0.00012 -0.00005 2.15725 D1 3.13837 -0.00006 -0.00280 -0.00184 -0.00464 3.13373 D2 -1.01665 -0.00003 -0.00263 -0.00171 -0.00434 -1.02099 D3 1.05843 -0.00006 -0.00287 -0.00161 -0.00448 1.05396 D4 -0.99685 -0.00001 -0.00225 -0.00218 -0.00443 -1.00128 D5 1.13132 0.00002 -0.00208 -0.00205 -0.00413 1.12719 D6 -3.07678 0.00000 -0.00232 -0.00195 -0.00426 -3.08105 D7 1.03065 -0.00004 -0.00228 -0.00271 -0.00499 1.02566 D8 -3.12437 -0.00001 -0.00211 -0.00258 -0.00469 -3.12906 D9 -1.04929 -0.00004 -0.00235 -0.00247 -0.00482 -1.05411 D10 -3.04982 0.00009 0.00229 0.00404 0.00633 -3.04350 D11 -0.91961 0.00005 0.00240 0.00305 0.00545 -0.91415 D12 1.08088 0.00004 0.00164 0.00428 0.00591 1.08679 D13 0.98256 0.00003 0.00213 0.00376 0.00589 0.98845 D14 3.11278 0.00000 0.00224 0.00278 0.00501 3.11779 D15 -1.16993 -0.00002 0.00147 0.00400 0.00547 -1.16445 D16 -0.94288 0.00004 0.00189 0.00447 0.00635 -0.93652 D17 1.18734 0.00001 0.00200 0.00348 0.00548 1.19282 D18 -3.09536 -0.00001 0.00123 0.00471 0.00594 -3.08943 D19 0.00596 -0.00005 -0.00015 -0.00877 -0.00892 -0.00296 D20 2.20907 -0.00005 0.00026 -0.00901 -0.00875 2.20032 D21 -2.07686 -0.00002 0.00007 -0.00862 -0.00856 -2.08542 D22 3.12980 -0.00003 -0.00049 -0.00078 -0.00127 3.12853 D23 -1.05496 -0.00003 -0.00048 -0.00076 -0.00124 -1.05619 D24 1.04127 -0.00003 -0.00044 -0.00080 -0.00124 1.04003 D25 1.02293 0.00001 -0.00050 0.00019 -0.00031 1.02262 D26 3.12137 0.00001 -0.00049 0.00021 -0.00028 3.12108 D27 -1.06560 0.00001 -0.00045 0.00016 -0.00029 -1.06589 D28 -1.01957 0.00001 0.00011 -0.00100 -0.00090 -1.02047 D29 1.07886 0.00001 0.00012 -0.00098 -0.00087 1.07800 D30 -3.10810 0.00001 0.00016 -0.00103 -0.00087 -3.10897 D31 0.00388 -0.00003 -0.00054 -0.00035 -0.00089 0.00299 D32 -3.13903 0.00004 -0.00047 0.00147 0.00100 -3.13802 D33 3.14008 0.00007 0.00008 0.00209 0.00218 -3.14093 Item Value Threshold Converged? Maximum Force 0.000294 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.021266 0.001800 NO RMS Displacement 0.005518 0.001200 NO Predicted change in Energy=-2.277273D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010473 0.042769 0.126860 2 6 0 -0.068942 -0.137343 1.642462 3 1 0 0.921977 -0.146255 2.097268 4 1 0 -0.657656 0.645345 2.126533 5 1 0 -0.550371 -1.103655 1.837093 6 6 0 -1.402551 0.044298 -0.514166 7 6 0 -1.393331 0.085856 -2.044856 8 1 0 -2.415025 0.071542 -2.439640 9 1 0 -0.899011 0.989778 -2.411953 10 1 0 -0.863025 -0.779644 -2.461028 11 1 0 -1.921649 -0.860299 -0.170546 12 1 0 -1.965022 0.898645 -0.114020 13 8 0 0.670434 1.242631 -0.375229 14 6 0 1.245159 2.200857 0.364004 15 8 0 1.333689 2.291991 1.563493 16 1 0 1.654280 2.948020 -0.336835 17 1 0 0.580151 -0.775206 -0.305006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527386 0.000000 3 H 2.188081 1.090343 0.000000 4 H 2.186467 1.092479 1.767123 0.000000 5 H 2.128538 1.097002 1.775419 1.776031 0.000000 6 C 1.532580 2.542156 3.501333 2.808812 2.751805 7 C 2.574977 3.924302 4.750970 4.272556 4.146691 8 H 3.517048 4.712886 5.636182 4.926209 4.811285 9 H 2.851648 4.289254 4.993960 4.557932 4.749568 10 H 2.846115 4.228682 4.936139 4.808169 4.321641 11 H 2.134614 2.691131 3.706622 3.023444 2.443407 12 H 2.147280 2.784533 3.783698 2.606424 3.133255 13 O 1.468127 2.553837 2.847020 2.894717 3.448158 14 C 2.508025 2.971278 2.935572 3.024373 4.039024 15 O 2.988258 2.806292 2.529717 2.644601 3.892936 16 H 3.380369 4.050503 4.004455 4.088464 5.099266 17 H 1.097465 2.149610 2.506660 3.076120 2.444289 6 7 8 9 10 6 C 0.000000 7 C 1.531281 0.000000 8 H 2.175613 1.095407 0.000000 9 H 2.179238 1.093704 1.772632 0.000000 10 H 2.181797 1.097048 1.770220 1.770468 0.000000 11 H 1.098104 2.165032 2.502105 3.080986 2.524578 12 H 1.098362 2.171540 2.509006 2.534794 3.088608 13 O 2.398452 2.895671 3.892724 2.583667 3.285064 14 C 3.525946 4.151803 5.078518 3.710810 4.616126 15 O 4.105582 5.032281 5.916783 4.741822 5.518809 16 H 4.219865 4.516332 5.408804 3.828854 4.974384 17 H 2.155561 2.768238 3.774218 3.121268 2.594457 11 12 13 14 15 11 H 0.000000 12 H 1.760386 0.000000 13 O 3.344114 2.670615 0.000000 14 C 4.436788 3.497074 1.339765 0.000000 15 O 4.851912 3.954359 2.302109 1.206199 0.000000 16 H 5.226682 4.165205 1.969207 1.103090 2.035779 17 H 2.506855 3.052239 2.021077 3.121980 3.669715 16 17 16 H 0.000000 17 H 3.875200 0.000000 Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 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 -0.331044 0.501251 0.426658 2 6 0 0.497950 1.736135 0.079182 3 1 0 1.390817 1.823678 0.698836 4 1 0 0.809629 1.740102 -0.967886 5 1 0 -0.135969 2.613907 0.255469 6 6 0 -1.591911 0.383725 -0.436593 7 6 0 -2.526552 -0.761653 -0.037371 8 1 0 -3.411802 -0.782881 -0.682197 9 1 0 -2.022464 -1.728821 -0.119026 10 1 0 -2.871020 -0.648706 0.998051 11 1 0 -2.126343 1.340445 -0.366584 12 1 0 -1.282648 0.274290 -1.484821 13 8 0 0.344074 -0.799607 0.340750 14 6 0 1.617487 -1.014517 -0.015904 15 8 0 2.467745 -0.219766 -0.332683 16 1 0 1.785225 -2.103996 0.025425 17 1 0 -0.625552 0.557322 1.482380 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5597938 1.7203910 1.3545322 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 317.9008883177 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 125 RedAO= T EigKep= 3.86D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/324310/Gau-24427.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000575 0.000209 0.000007 Ang= 0.07 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=32079007. 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) = -347.004151285 A.U. after 9 cycles NFock= 9 Conv=0.61D-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 -0.000229418 0.000130000 0.000095524 2 6 -0.000016339 0.000071295 -0.000046298 3 1 0.000046191 -0.000003884 0.000016221 4 1 0.000012505 -0.000030852 -0.000010331 5 1 0.000032182 -0.000031069 -0.000003950 6 6 0.000012104 -0.000069460 -0.000007223 7 6 -0.000007603 0.000006472 -0.000006796 8 1 0.000001929 0.000003426 0.000001595 9 1 0.000003964 0.000001361 0.000000250 10 1 -0.000002468 -0.000001530 0.000003409 11 1 -0.000049179 0.000002077 -0.000011558 12 1 0.000010222 -0.000016993 0.000007830 13 8 0.000259376 -0.000119270 -0.000060110 14 6 -0.000127049 0.000039101 -0.000022788 15 8 -0.000005934 -0.000046590 0.000129210 16 1 0.000054339 0.000029720 -0.000059019 17 1 0.000005176 0.000036195 -0.000025964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259376 RMS 0.000067383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000198600 RMS 0.000044082 Search for a local minimum. Step number 9 out of a maximum of 87 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 2 3 4 5 6 7 8 9 DE= -3.04D-06 DEPred=-2.28D-06 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 2.71D-02 DXNew= 7.2182D-01 8.1190D-02 Trust test= 1.33D+00 RLast= 2.71D-02 DXMaxT set to 4.29D-01 ITU= 1 1 1 -1 1 1 1 0 0 Eigenvalues --- 0.00125 0.00237 0.00257 0.00539 0.00862 Eigenvalues --- 0.03282 0.03639 0.04156 0.04477 0.05114 Eigenvalues --- 0.05266 0.05416 0.05460 0.05889 0.07581 Eigenvalues --- 0.08582 0.12436 0.15650 0.15944 0.16000 Eigenvalues --- 0.16001 0.16060 0.16183 0.17245 0.18226 Eigenvalues --- 0.21218 0.21897 0.22759 0.26610 0.28433 Eigenvalues --- 0.28629 0.30268 0.33838 0.34669 0.34770 Eigenvalues --- 0.34809 0.34812 0.34813 0.34816 0.34857 Eigenvalues --- 0.34898 0.35186 0.37567 0.56632 0.93404 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-5.34435176D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15500 -0.22169 0.05458 0.01210 Iteration 1 RMS(Cart)= 0.01722525 RMS(Int)= 0.00024779 Iteration 2 RMS(Cart)= 0.00033110 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88634 -0.00005 -0.00011 0.00084 0.00073 2.88707 R2 2.89616 0.00003 0.00000 0.00032 0.00032 2.89647 R3 2.77436 0.00002 -0.00008 0.00162 0.00154 2.77590 R4 2.07391 -0.00001 0.00001 -0.00076 -0.00074 2.07317 R5 2.06045 0.00005 -0.00002 0.00032 0.00030 2.06075 R6 2.06449 -0.00003 0.00004 -0.00052 -0.00048 2.06400 R7 2.07303 0.00001 0.00001 -0.00023 -0.00022 2.07281 R8 2.89370 0.00000 0.00000 0.00198 0.00197 2.89568 R9 2.07512 0.00002 0.00000 -0.00046 -0.00046 2.07466 R10 2.07560 -0.00002 0.00001 -0.00050 -0.00049 2.07512 R11 2.07002 0.00000 0.00001 0.00000 0.00001 2.07003 R12 2.06680 0.00000 -0.00002 -0.00027 -0.00029 2.06652 R13 2.07312 0.00000 0.00001 -0.00015 -0.00015 2.07297 R14 2.53179 0.00001 -0.00013 -0.00063 -0.00076 2.53102 R15 2.27939 0.00012 0.00000 -0.00099 -0.00099 2.27839 R16 2.08454 0.00008 0.00010 -0.00054 -0.00044 2.08410 A1 1.96101 0.00002 0.00007 0.00022 0.00029 1.96130 A2 2.04147 -0.00010 -0.00002 0.00103 0.00101 2.04247 A3 1.89989 0.00001 -0.00009 -0.00055 -0.00064 1.89926 A4 1.85190 0.00012 0.00016 0.00036 0.00051 1.85241 A5 1.90179 -0.00002 -0.00009 0.00140 0.00130 1.90310 A6 1.79770 -0.00004 -0.00004 -0.00257 -0.00261 1.79509 A7 1.96068 -0.00002 0.00009 0.00000 0.00009 1.96077 A8 1.95608 0.00002 0.00000 -0.00019 -0.00019 1.95589 A9 1.87206 -0.00001 -0.00009 -0.00145 -0.00154 1.87052 A10 1.88680 0.00000 0.00004 0.00016 0.00020 1.88701 A11 1.89403 -0.00001 0.00000 0.00005 0.00005 1.89408 A12 1.89228 0.00001 -0.00005 0.00149 0.00144 1.89373 A13 1.99617 0.00001 0.00020 -0.00056 -0.00036 1.99582 A14 1.87306 0.00003 -0.00018 0.00005 -0.00012 1.87293 A15 1.88972 -0.00002 0.00005 -0.00039 -0.00035 1.88938 A16 1.91559 -0.00002 -0.00006 -0.00093 -0.00099 1.91460 A17 1.92426 0.00001 0.00012 -0.00024 -0.00012 1.92413 A18 1.85947 -0.00001 -0.00016 0.00230 0.00214 1.86162 A19 1.93295 0.00000 -0.00001 0.00011 0.00010 1.93305 A20 1.93978 0.00000 0.00004 -0.00085 -0.00082 1.93896 A21 1.93982 -0.00001 0.00004 -0.00064 -0.00060 1.93923 A22 1.88745 0.00000 -0.00001 0.00042 0.00041 1.88786 A23 1.87951 0.00000 -0.00004 0.00031 0.00027 1.87979 A24 1.88203 0.00000 -0.00003 0.00073 0.00070 1.88273 A25 2.20780 -0.00020 -0.00009 -0.00081 -0.00090 2.20690 A26 2.25779 -0.00007 -0.00004 0.00069 0.00064 2.25844 A27 1.86815 0.00002 0.00002 -0.00058 -0.00056 1.86758 A28 2.15725 0.00005 0.00002 -0.00011 -0.00008 2.15716 D1 3.13373 -0.00004 -0.00169 0.00200 0.00031 3.13403 D2 -1.02099 -0.00003 -0.00157 0.00207 0.00050 -1.02049 D3 1.05396 -0.00001 -0.00168 0.00286 0.00119 1.05514 D4 -1.00128 0.00007 -0.00142 0.00353 0.00210 -0.99917 D5 1.12719 0.00008 -0.00130 0.00360 0.00230 1.12949 D6 -3.08105 0.00010 -0.00141 0.00440 0.00298 -3.07806 D7 1.02566 -0.00003 -0.00156 0.00047 -0.00108 1.02458 D8 -3.12906 -0.00002 -0.00144 0.00055 -0.00089 -3.12995 D9 -1.05411 0.00000 -0.00155 0.00134 -0.00020 -1.05431 D10 -3.04350 -0.00001 0.00184 0.00666 0.00850 -3.03500 D11 -0.91415 -0.00001 0.00176 0.00515 0.00690 -0.90725 D12 1.08679 -0.00001 0.00151 0.00765 0.00916 1.09595 D13 0.98845 0.00001 0.00169 0.00491 0.00660 0.99505 D14 3.11779 0.00001 0.00161 0.00340 0.00501 3.12280 D15 -1.16445 0.00000 0.00136 0.00590 0.00727 -1.15719 D16 -0.93652 0.00000 0.00171 0.00706 0.00877 -0.92775 D17 1.19282 0.00000 0.00163 0.00555 0.00718 1.20000 D18 -3.08943 0.00000 0.00138 0.00806 0.00944 -3.07999 D19 -0.00296 -0.00010 -0.00148 -0.03939 -0.04087 -0.04382 D20 2.20032 -0.00004 -0.00126 -0.03805 -0.03931 2.16101 D21 -2.08542 -0.00004 -0.00132 -0.03744 -0.03877 -2.12419 D22 3.12853 0.00001 -0.00038 -0.00042 -0.00080 3.12773 D23 -1.05619 0.00001 -0.00037 -0.00038 -0.00075 -1.05694 D24 1.04003 0.00002 -0.00035 -0.00046 -0.00082 1.03921 D25 1.02262 -0.00002 -0.00024 0.00058 0.00034 1.02296 D26 3.12108 -0.00002 -0.00023 0.00061 0.00038 3.12147 D27 -1.06589 -0.00001 -0.00021 0.00054 0.00032 -1.06556 D28 -1.02047 0.00000 -0.00008 -0.00152 -0.00160 -1.02207 D29 1.07800 0.00000 -0.00007 -0.00149 -0.00156 1.07644 D30 -3.10897 0.00000 -0.00006 -0.00156 -0.00162 -3.11059 D31 0.00299 -0.00001 0.00023 -0.00592 -0.00569 -0.00270 D32 -3.13802 -0.00003 0.00064 -0.00368 -0.00304 -3.14106 D33 -3.14093 -0.00002 0.00047 0.00257 0.00304 -3.13789 Item Value Threshold Converged? Maximum Force 0.000199 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.101157 0.001800 NO RMS Displacement 0.017230 0.001200 NO Predicted change in Energy=-4.021599D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005983 0.038012 0.125890 2 6 0 -0.061828 -0.145655 1.641552 3 1 0 0.930290 -0.163144 2.093864 4 1 0 -0.643485 0.639924 2.128887 5 1 0 -0.549229 -1.109424 1.833253 6 6 0 -1.399679 0.052065 -0.511862 7 6 0 -1.393202 0.085754 -2.043804 8 1 0 -2.415774 0.080212 -2.436541 9 1 0 -0.890025 0.982648 -2.415627 10 1 0 -0.872817 -0.787543 -2.455985 11 1 0 -1.927326 -0.845520 -0.163686 12 1 0 -1.950780 0.915043 -0.115139 13 8 0 0.684984 1.232924 -0.376643 14 6 0 1.232760 2.205574 0.363478 15 8 0 1.280159 2.320082 1.562764 16 1 0 1.662347 2.940950 -0.337219 17 1 0 0.578223 -0.782572 -0.308749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527770 0.000000 3 H 2.188605 1.090501 0.000000 4 H 2.186482 1.092224 1.767176 0.000000 5 H 2.127631 1.096886 1.775483 1.776655 0.000000 6 C 1.532746 2.542858 3.502125 2.809085 2.751705 7 C 2.575699 3.925297 4.751933 4.275573 4.143948 8 H 3.517801 4.714119 5.637370 4.929241 4.809403 9 H 2.851873 4.291815 4.996189 4.564082 4.748251 10 H 2.845878 4.226054 4.933781 4.807422 4.313453 11 H 2.134489 2.688639 3.705151 3.018391 2.440607 12 H 2.146978 2.789119 3.787183 2.611583 3.139912 13 O 1.468942 2.555645 2.848261 2.897267 3.448698 14 C 2.507839 2.972829 2.948992 3.014668 4.040413 15 O 2.987744 2.808380 2.563374 2.616072 3.896324 16 H 3.380066 4.051598 4.010172 4.085739 5.099760 17 H 1.097072 2.149187 2.506032 3.075408 2.442571 6 7 8 9 10 6 C 0.000000 7 C 1.532326 0.000000 8 H 2.176610 1.095412 0.000000 9 H 2.179462 1.093553 1.772777 0.000000 10 H 2.182233 1.096970 1.770337 1.770734 0.000000 11 H 1.097861 2.165041 2.502285 3.080492 2.523883 12 H 1.098104 2.172179 2.510392 2.534169 3.088748 13 O 2.399693 2.900737 3.897002 2.588580 3.291305 14 C 3.511916 4.145397 5.066465 3.704752 4.619694 15 O 4.077929 5.014620 5.888241 4.725043 5.517516 16 H 4.213331 4.516742 5.405742 3.830056 4.981755 17 H 2.156378 2.766030 3.773050 3.116197 2.591555 11 12 13 14 15 11 H 0.000000 12 H 1.761389 0.000000 13 O 3.345062 2.667711 0.000000 14 C 4.424163 3.468353 1.339360 0.000000 15 O 4.825933 3.902367 2.301619 1.205673 0.000000 16 H 5.220462 4.148290 1.968285 1.102859 2.035063 17 H 2.510534 3.052088 2.019463 3.131984 3.690764 16 17 16 H 0.000000 17 H 3.878241 0.000000 Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 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 -0.332327 0.505418 0.432563 2 6 0 0.499274 1.739827 0.087953 3 1 0 1.382659 1.834331 0.720322 4 1 0 0.826350 1.736359 -0.954143 5 1 0 -0.140088 2.616397 0.249200 6 6 0 -1.579799 0.377668 -0.448803 7 6 0 -2.523708 -0.760456 -0.046644 8 1 0 -3.399274 -0.789326 -0.704274 9 1 0 -2.020077 -1.729271 -0.106732 10 1 0 -2.883011 -0.631016 0.981699 11 1 0 -2.113617 1.335780 -0.400232 12 1 0 -1.253965 0.251188 -1.489796 13 8 0 0.346746 -0.795630 0.369929 14 6 0 1.613682 -1.014644 -0.005295 15 8 0 2.452228 -0.226745 -0.365438 16 1 0 1.787947 -2.101305 0.066115 17 1 0 -0.641453 0.568989 1.483261 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5176174 1.7268596 1.3617314 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 317.9634179949 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 125 RedAO= T EigKep= 3.89D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/324310/Gau-24427.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002055 0.000588 0.000302 Ang= 0.25 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=32079007. 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) = -347.004168784 A.U. after 11 cycles NFock= 11 Conv=0.59D-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 -0.000590969 0.000778962 0.000058729 2 6 -0.000152790 0.000404057 -0.000427710 3 1 0.000203445 0.000034409 0.000031417 4 1 0.000010243 -0.000167135 0.000056069 5 1 0.000160985 -0.000128723 0.000141406 6 6 0.000308803 -0.000300381 -0.000549521 7 6 -0.000001569 0.000026414 0.000620900 8 1 0.000019123 0.000023118 0.000016903 9 1 0.000055627 0.000064164 -0.000119211 10 1 0.000014875 0.000000085 -0.000044864 11 1 -0.000269669 -0.000013267 0.000091328 12 1 -0.000162698 -0.000040407 0.000120392 13 8 0.000577566 -0.001015276 0.000019324 14 6 -0.000345071 0.000414568 -0.000798758 15 8 -0.000061097 -0.000152893 0.001121654 16 1 0.000237704 0.000149682 -0.000156520 17 1 -0.000004507 -0.000077376 -0.000181540 ------------------------------------------------------------------- Cartesian Forces: Max 0.001121654 RMS 0.000348947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001097037 RMS 0.000226596 Search for a local minimum. Step number 10 out of a maximum of 87 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 2 3 4 5 6 7 8 9 10 DE= -1.75D-05 DEPred=-4.02D-06 R= 4.35D+00 TightC=F SS= 1.41D+00 RLast= 7.33D-02 DXNew= 7.2182D-01 2.2000D-01 Trust test= 4.35D+00 RLast= 7.33D-02 DXMaxT set to 4.29D-01 ITU= 1 1 1 1 -1 1 1 1 0 0 Eigenvalues --- -0.00743 0.00001 0.00237 0.00248 0.00787 Eigenvalues --- 0.03014 0.03331 0.03893 0.04117 0.04679 Eigenvalues --- 0.05227 0.05421 0.05460 0.05685 0.07517 Eigenvalues --- 0.08538 0.12428 0.14866 0.15825 0.15959 Eigenvalues --- 0.16000 0.16001 0.16065 0.17250 0.17673 Eigenvalues --- 0.20827 0.21285 0.22232 0.26072 0.28043 Eigenvalues --- 0.28559 0.29958 0.33448 0.34482 0.34616 Eigenvalues --- 0.34767 0.34796 0.34811 0.34813 0.34814 Eigenvalues --- 0.34852 0.34914 0.36266 0.52548 0.85701 Eigenvalue 2 is 1.40D-05 Eigenvector: D3 D10 D1 D11 D2 1 -0.24479 0.24462 -0.24392 0.23536 -0.22976 D13 D19 D9 D16 D7 1 0.22442 -0.21817 -0.21761 0.21698 -0.21674 Use linear search instead of GDIIS. RFO step: Lambda=-7.48069056D-03 EMin=-7.43384429D-03 I= 1 Eig= -7.43D-03 Dot1= 3.55D-04 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 3.55D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 6.33D-05. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.08885813 RMS(Int)= 0.02458187 Iteration 2 RMS(Cart)= 0.05158343 RMS(Int)= 0.00206256 Iteration 3 RMS(Cart)= 0.00282111 RMS(Int)= 0.00007979 Iteration 4 RMS(Cart)= 0.00000634 RMS(Int)= 0.00007972 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007972 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88707 -0.00022 0.00000 0.00410 0.00410 2.89117 R2 2.89647 -0.00003 0.00000 -0.00151 -0.00151 2.89496 R3 2.77590 -0.00036 0.00000 0.00262 0.00262 2.77851 R4 2.07317 0.00013 0.00000 -0.00172 -0.00172 2.07145 R5 2.06075 0.00020 0.00000 0.00749 0.00749 2.06824 R6 2.06400 -0.00010 0.00000 -0.00795 -0.00795 2.05605 R7 2.07281 0.00006 0.00000 -0.00023 -0.00023 2.07259 R8 2.89568 -0.00047 0.00000 -0.00152 -0.00152 2.89416 R9 2.07466 0.00017 0.00000 0.00075 0.00075 2.07541 R10 2.07512 0.00009 0.00000 -0.00010 -0.00010 2.07501 R11 2.07003 -0.00002 0.00000 -0.00059 -0.00059 2.06944 R12 2.06652 0.00012 0.00000 0.00216 0.00216 2.06868 R13 2.07297 0.00002 0.00000 -0.00039 -0.00039 2.07258 R14 2.53102 0.00032 0.00000 0.00596 0.00596 2.53699 R15 2.27839 0.00110 0.00000 0.00175 0.00175 2.28015 R16 2.08410 0.00029 0.00000 -0.00171 -0.00171 2.08239 A1 1.96130 0.00013 0.00000 0.01135 0.01116 1.97246 A2 2.04247 -0.00048 0.00000 0.00107 0.00066 2.04313 A3 1.89926 0.00008 0.00000 -0.00525 -0.00543 1.89383 A4 1.85241 0.00045 0.00000 0.01953 0.01941 1.87183 A5 1.90310 -0.00014 0.00000 0.00787 0.00801 1.91111 A6 1.79509 -0.00006 0.00000 -0.03771 -0.03776 1.75733 A7 1.96077 -0.00018 0.00000 -0.01383 -0.01384 1.94693 A8 1.95589 0.00019 0.00000 0.01472 0.01468 1.97057 A9 1.87052 0.00019 0.00000 0.00191 0.00179 1.87231 A10 1.88701 -0.00002 0.00000 -0.00185 -0.00179 1.88522 A11 1.89408 -0.00009 0.00000 -0.01159 -0.01168 1.88240 A12 1.89373 -0.00010 0.00000 0.01068 0.01054 1.90426 A13 1.99582 -0.00016 0.00000 -0.01278 -0.01281 1.98301 A14 1.87293 0.00014 0.00000 0.01280 0.01282 1.88575 A15 1.88938 0.00004 0.00000 -0.00059 -0.00070 1.88868 A16 1.91460 0.00005 0.00000 0.00507 0.00513 1.91973 A17 1.92413 0.00005 0.00000 -0.00495 -0.00502 1.91912 A18 1.86162 -0.00013 0.00000 0.00174 0.00173 1.86335 A19 1.93305 -0.00004 0.00000 -0.00053 -0.00053 1.93252 A20 1.93896 0.00012 0.00000 0.00077 0.00077 1.93973 A21 1.93923 0.00004 0.00000 -0.00220 -0.00220 1.93703 A22 1.88786 -0.00004 0.00000 -0.00042 -0.00042 1.88745 A23 1.87979 0.00000 0.00000 0.00178 0.00178 1.88157 A24 1.88273 -0.00007 0.00000 0.00069 0.00069 1.88342 A25 2.20690 -0.00066 0.00000 -0.00884 -0.00884 2.19806 A26 2.25844 -0.00044 0.00000 -0.00231 -0.00232 2.25612 A27 1.86758 0.00026 0.00000 0.00183 0.00182 1.86940 A28 2.15716 0.00019 0.00000 0.00045 0.00044 2.15760 D1 3.13403 -0.00009 0.00000 0.05989 0.05994 -3.08921 D2 -1.02049 -0.00010 0.00000 0.05818 0.05813 -0.96235 D3 1.05514 0.00000 0.00000 0.08096 0.08098 1.13612 D4 -0.99917 0.00027 0.00000 0.09796 0.09797 -0.90120 D5 1.12949 0.00025 0.00000 0.09624 0.09616 1.22565 D6 -3.07806 0.00036 0.00000 0.11902 0.11901 -2.95905 D7 1.02458 -0.00005 0.00000 0.04629 0.04635 1.07092 D8 -3.12995 -0.00007 0.00000 0.04457 0.04454 -3.08540 D9 -1.05431 0.00004 0.00000 0.06735 0.06739 -0.98693 D10 -3.03500 -0.00014 0.00000 -0.02895 -0.02885 -3.06385 D11 -0.90725 -0.00007 0.00000 -0.02146 -0.02140 -0.92865 D12 1.09595 -0.00013 0.00000 -0.01324 -0.01316 1.08279 D13 0.99505 0.00003 0.00000 -0.05330 -0.05338 0.94167 D14 3.12280 0.00010 0.00000 -0.04582 -0.04593 3.07687 D15 -1.15719 0.00004 0.00000 -0.03759 -0.03769 -1.19488 D16 -0.92775 -0.00005 0.00000 -0.02285 -0.02281 -0.95057 D17 1.20000 0.00002 0.00000 -0.01536 -0.01536 1.18464 D18 -3.07999 -0.00004 0.00000 -0.00714 -0.00712 -3.08711 D19 -0.04382 -0.00039 0.00000 -0.33044 -0.33034 -0.37416 D20 2.16101 -0.00017 0.00000 -0.29791 -0.29779 1.86322 D21 -2.12419 -0.00018 0.00000 -0.29763 -0.29785 -2.42204 D22 3.12773 0.00005 0.00000 0.01388 0.01386 3.14159 D23 -1.05694 0.00005 0.00000 0.01351 0.01349 -1.04345 D24 1.03921 0.00005 0.00000 0.01343 0.01341 1.05262 D25 1.02296 -0.00007 0.00000 0.00232 0.00232 1.02528 D26 3.12147 -0.00007 0.00000 0.00195 0.00195 3.12342 D27 -1.06556 -0.00006 0.00000 0.00187 0.00187 -1.06369 D28 -1.02207 0.00003 0.00000 0.00009 0.00012 -1.02195 D29 1.07644 0.00003 0.00000 -0.00027 -0.00025 1.07619 D30 -3.11059 0.00004 0.00000 -0.00035 -0.00033 -3.11092 D31 -0.00270 -0.00005 0.00000 -0.05716 -0.05716 -0.05986 D32 -3.14106 -0.00014 0.00000 -0.04817 -0.04817 3.09395 D33 -3.13789 -0.00010 0.00000 0.01032 0.01032 -3.12757 Item Value Threshold Converged? Maximum Force 0.001097 0.000450 NO RMS Force 0.000227 0.000300 YES Maximum Displacement 0.806157 0.001800 NO RMS Displacement 0.134039 0.001200 NO Predicted change in Energy=-1.692945D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008481 -0.016654 0.136887 2 6 0 -0.026161 -0.194290 1.656085 3 1 0 0.981537 -0.201348 2.083106 4 1 0 -0.599769 0.580777 2.160092 5 1 0 -0.484433 -1.169724 1.859584 6 6 0 -1.387540 0.071349 -0.487803 7 6 0 -1.371907 0.140710 -2.017673 8 1 0 -2.391206 0.202191 -2.413262 9 1 0 -0.817067 1.017157 -2.367469 10 1 0 -0.898970 -0.751125 -2.446447 11 1 0 -1.963838 -0.803247 -0.157451 12 1 0 -1.891911 0.956278 -0.077647 13 8 0 0.792434 1.111536 -0.387004 14 6 0 1.140996 2.213457 0.296093 15 8 0 0.853559 2.536495 1.422553 16 1 0 1.762250 2.828044 -0.375193 17 1 0 0.552179 -0.862277 -0.300017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529939 0.000000 3 H 2.183739 1.094464 0.000000 4 H 2.195506 1.088015 1.765835 0.000000 5 H 2.130778 1.096766 1.771096 1.779848 0.000000 6 C 1.531946 2.553462 3.506631 2.809171 2.804655 7 C 2.563662 3.926799 4.740474 4.271250 4.187836 8 H 3.508512 4.723369 5.635208 4.926270 4.875977 9 H 2.832330 4.275759 4.952509 4.553729 4.770856 10 H 2.834878 4.231150 4.935120 4.804548 4.346144 11 H 2.143690 2.722927 3.749348 3.024436 2.528117 12 H 2.145719 2.794754 3.776990 2.611150 3.202146 13 O 1.470326 2.559197 2.803724 2.950869 3.446983 14 C 2.506258 3.001512 3.008342 3.028266 4.066009 15 O 2.980883 2.878477 2.819306 2.545772 3.964502 16 H 3.380864 4.056970 3.978688 4.130013 5.101368 17 H 1.096162 2.146397 2.510070 3.075959 2.415153 6 7 8 9 10 6 C 0.000000 7 C 1.531522 0.000000 8 H 2.175284 1.095099 0.000000 9 H 2.180169 1.094698 1.773184 0.000000 10 H 2.179783 1.096761 1.771068 1.771939 0.000000 11 H 1.098258 2.168379 2.506439 3.084337 2.525107 12 H 1.098051 2.167777 2.504604 2.530272 3.084213 13 O 2.417527 2.878534 3.881777 2.553750 3.251409 14 C 3.405380 3.995557 4.884900 3.515637 4.524570 15 O 3.840433 4.746329 5.539942 4.411762 5.371123 16 H 4.187270 4.443247 5.319777 3.728452 4.917584 17 H 2.160887 2.767387 3.776561 3.111505 2.593328 11 12 13 14 15 11 H 0.000000 12 H 1.762802 0.000000 13 O 3.363945 2.706569 0.000000 14 C 4.352723 3.304347 1.342515 0.000000 15 O 4.646291 3.505038 2.304071 1.206601 0.000000 16 H 5.207439 4.116422 1.971569 1.101952 2.035340 17 H 2.520744 3.054532 1.990283 3.187819 3.822267 16 17 16 H 0.000000 17 H 3.884378 0.000000 Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 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 -0.342734 0.572477 0.462423 2 6 0 0.502941 1.797382 0.108649 3 1 0 1.352938 1.909178 0.788986 4 1 0 0.887862 1.766771 -0.908541 5 1 0 -0.138041 2.679903 0.223525 6 6 0 -1.500781 0.342035 -0.513631 7 6 0 -2.420088 -0.815408 -0.112679 8 1 0 -3.228918 -0.937976 -0.840699 9 1 0 -1.866378 -1.758064 -0.056401 10 1 0 -2.876252 -0.633092 0.867913 11 1 0 -2.078237 1.273690 -0.582439 12 1 0 -1.078148 0.157091 -1.510070 13 8 0 0.364075 -0.708291 0.610454 14 6 0 1.565457 -1.009729 0.092611 15 8 0 2.275375 -0.348738 -0.625020 16 1 0 1.819935 -2.026043 0.434146 17 1 0 -0.739127 0.704231 1.475875 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0392689 1.8284210 1.4484576 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 318.8251896042 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 125 RedAO= T EigKep= 3.96D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/324310/Gau-24427.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999732 0.023094 0.001114 -0.000620 Ang= 2.65 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=32079007. 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) = -347.005190806 A.U. after 14 cycles NFock= 14 Conv=0.92D-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 -0.001096719 0.001637160 0.000108933 2 6 0.004192575 -0.000478432 -0.001944112 3 1 -0.000406473 0.000106614 -0.000291349 4 1 -0.001277294 0.001498774 0.000042051 5 1 -0.000116114 0.000151668 0.000162529 6 6 0.000790138 0.001668273 -0.000781215 7 6 -0.000694082 -0.000268278 -0.000107801 8 1 -0.000135805 -0.000124238 -0.000251279 9 1 -0.000395152 -0.000734134 0.000224586 10 1 0.000052855 0.000030995 -0.000463506 11 1 0.000397632 0.000096062 0.000292825 12 1 -0.000417338 -0.000264867 0.000546033 13 8 0.004418623 0.000524095 0.003565467 14 6 -0.003003257 -0.000927167 -0.000818482 15 8 -0.001145892 -0.001811191 0.000058998 16 1 0.000552866 0.000212078 -0.000377052 17 1 -0.001716562 -0.001317414 0.000033374 ------------------------------------------------------------------- Cartesian Forces: Max 0.004418623 RMS 0.001320713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008856461 RMS 0.001602850 Search for a local minimum. Step number 11 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 ITU= 0 1 1 1 1 -1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- -0.01542 0.00001 0.00237 0.00247 0.00784 Eigenvalues --- 0.02179 0.03255 0.03777 0.03829 0.04568 Eigenvalues --- 0.05200 0.05425 0.05469 0.05665 0.07473 Eigenvalues --- 0.08384 0.12339 0.14812 0.15123 0.15940 Eigenvalues --- 0.15986 0.16000 0.16052 0.17079 0.17622 Eigenvalues --- 0.19952 0.21283 0.21801 0.25922 0.27304 Eigenvalues --- 0.28120 0.28978 0.33143 0.34417 0.34500 Eigenvalues --- 0.34767 0.34789 0.34811 0.34813 0.34814 Eigenvalues --- 0.34847 0.34912 0.36249 0.44046 0.85584 RFO step: Lambda=-1.76311897D-02 EMin=-1.54192285D-02 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.20653504 RMS(Int)= 0.06561093 Iteration 2 RMS(Cart)= 0.09528836 RMS(Int)= 0.02361416 Iteration 3 RMS(Cart)= 0.05368079 RMS(Int)= 0.00269770 Iteration 4 RMS(Cart)= 0.00247680 RMS(Int)= 0.00197681 Iteration 5 RMS(Cart)= 0.00000512 RMS(Int)= 0.00197681 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00197681 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89117 -0.00222 0.00000 -0.06792 -0.06792 2.82324 R2 2.89496 0.00063 0.00000 0.01034 0.01034 2.90530 R3 2.77851 -0.00195 0.00000 -0.00242 -0.00242 2.77609 R4 2.07145 0.00015 0.00000 0.00663 0.00663 2.07807 R5 2.06824 -0.00048 0.00000 -0.02126 -0.02126 2.04698 R6 2.05605 0.00176 0.00000 0.03809 0.03809 2.09414 R7 2.07259 -0.00006 0.00000 0.00507 0.00507 2.07766 R8 2.89416 0.00052 0.00000 0.00531 0.00531 2.89946 R9 2.07541 -0.00019 0.00000 -0.00129 -0.00129 2.07411 R10 2.07501 0.00018 0.00000 0.00874 0.00874 2.08375 R11 2.06944 0.00022 0.00000 0.00614 0.00614 2.07558 R12 2.06868 -0.00087 0.00000 -0.01931 -0.01931 2.04937 R13 2.07258 0.00018 0.00000 0.00622 0.00622 2.07880 R14 2.53699 -0.00359 0.00000 -0.07925 -0.07925 2.45774 R15 2.28015 -0.00016 0.00000 -0.00511 -0.00511 2.27503 R16 2.08239 0.00066 0.00000 0.02654 0.02654 2.10892 A1 1.97246 0.00110 0.00000 -0.01252 -0.01227 1.96019 A2 2.04313 -0.00464 0.00000 -0.09627 -0.09483 1.94831 A3 1.89383 0.00030 0.00000 -0.04201 -0.04208 1.85175 A4 1.87183 0.00277 0.00000 0.08507 0.08371 1.95553 A5 1.91111 -0.00113 0.00000 -0.04354 -0.04818 1.86293 A6 1.75733 0.00167 0.00000 0.12131 0.12063 1.87796 A7 1.94693 0.00007 0.00000 0.03161 0.03174 1.97867 A8 1.97057 -0.00133 0.00000 -0.05149 -0.05171 1.91886 A9 1.87231 0.00049 0.00000 -0.00405 -0.00469 1.86762 A10 1.88522 0.00058 0.00000 0.02445 0.02491 1.91012 A11 1.88240 0.00002 0.00000 0.01220 0.01194 1.89434 A12 1.90426 0.00022 0.00000 -0.01134 -0.01239 1.89187 A13 1.98301 0.00262 0.00000 0.11851 0.11464 2.09764 A14 1.88575 -0.00127 0.00000 -0.09646 -0.09431 1.79144 A15 1.88868 -0.00071 0.00000 0.00876 -0.00049 1.88819 A16 1.91973 -0.00076 0.00000 -0.04450 -0.03972 1.88001 A17 1.91912 -0.00024 0.00000 0.04901 0.04295 1.96206 A18 1.86335 0.00022 0.00000 -0.04661 -0.04711 1.81624 A19 1.93252 0.00015 0.00000 0.00892 0.00881 1.94133 A20 1.93973 -0.00006 0.00000 0.00455 0.00449 1.94422 A21 1.93703 0.00056 0.00000 0.03452 0.03435 1.97138 A22 1.88745 -0.00005 0.00000 -0.00779 -0.00779 1.87965 A23 1.88157 -0.00034 0.00000 -0.02181 -0.02201 1.85956 A24 1.88342 -0.00028 0.00000 -0.02088 -0.02099 1.86243 A25 2.19806 -0.00886 0.00000 -0.12266 -0.12266 2.07540 A26 2.25612 -0.00319 0.00000 -0.03295 -0.03298 2.22313 A27 1.86940 0.00151 0.00000 0.01641 0.01638 1.88578 A28 2.15760 0.00168 0.00000 0.01639 0.01636 2.17396 D1 -3.08921 -0.00026 0.00000 -0.09039 -0.09061 3.10336 D2 -0.96235 -0.00042 0.00000 -0.07242 -0.07325 -1.03560 D3 1.13612 -0.00063 0.00000 -0.12045 -0.12063 1.01549 D4 -0.90120 0.00062 0.00000 -0.06552 -0.06541 -0.96662 D5 1.22565 0.00046 0.00000 -0.04755 -0.04805 1.17760 D6 -2.95905 0.00026 0.00000 -0.09557 -0.09543 -3.05448 D7 1.07092 0.00024 0.00000 0.00267 0.00335 1.07427 D8 -3.08540 0.00008 0.00000 0.02063 0.02071 -3.06469 D9 -0.98693 -0.00012 0.00000 -0.02739 -0.02667 -1.01359 D10 -3.06385 -0.00061 0.00000 0.15935 0.15974 -2.90411 D11 -0.92865 -0.00076 0.00000 0.11122 0.10888 -0.81977 D12 1.08279 -0.00153 0.00000 0.01119 0.01069 1.09348 D13 0.94167 0.00245 0.00000 0.22719 0.22808 1.16975 D14 3.07687 0.00229 0.00000 0.17906 0.17722 -3.02909 D15 -1.19488 0.00152 0.00000 0.07903 0.07903 -1.11585 D16 -0.95057 -0.00029 0.00000 0.06647 0.06881 -0.88176 D17 1.18464 -0.00045 0.00000 0.01835 0.01795 1.20259 D18 -3.08711 -0.00121 0.00000 -0.08169 -0.08024 3.11583 D19 -0.37416 -0.00204 0.00000 -0.47213 -0.47334 -0.84751 D20 1.86322 -0.00174 0.00000 -0.49002 -0.49499 1.36823 D21 -2.42204 -0.00132 0.00000 -0.45661 -0.45042 -2.87246 D22 3.14159 -0.00038 0.00000 -0.08244 -0.08425 3.05734 D23 -1.04345 -0.00040 0.00000 -0.08328 -0.08516 -1.12862 D24 1.05262 -0.00041 0.00000 -0.08351 -0.08538 0.96724 D25 1.02528 0.00001 0.00000 -0.00713 -0.00732 1.01796 D26 3.12342 -0.00001 0.00000 -0.00797 -0.00824 3.11518 D27 -1.06369 -0.00002 0.00000 -0.00820 -0.00846 -1.07215 D28 -1.02195 0.00034 0.00000 0.04701 0.04915 -0.97280 D29 1.07619 0.00033 0.00000 0.04617 0.04823 1.12442 D30 -3.11092 0.00031 0.00000 0.04595 0.04801 -3.06290 D31 -0.05986 -0.00023 0.00000 -0.11578 -0.11575 -0.17561 D32 3.09395 -0.00032 0.00000 -0.10192 -0.10196 2.99200 D33 -3.12757 -0.00009 0.00000 0.01598 0.01601 -3.11156 Item Value Threshold Converged? Maximum Force 0.008856 0.000450 NO RMS Force 0.001603 0.000300 NO Maximum Displacement 1.351822 0.001800 NO RMS Displacement 0.257142 0.001200 NO Predicted change in Energy=-1.443749D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.144214 -0.016841 0.105633 2 6 0 0.093071 -0.214563 1.585604 3 1 0 1.064009 -0.401674 2.027896 4 1 0 -0.368454 0.669227 2.069287 5 1 0 -0.549679 -1.086988 1.771454 6 6 0 -1.251583 0.193155 -0.503718 7 6 0 -1.452015 0.102791 -2.022213 8 1 0 -2.513749 0.191129 -2.289203 9 1 0 -0.915345 0.890395 -2.539669 10 1 0 -1.100829 -0.849981 -2.445314 11 1 0 -1.839083 -0.610146 -0.040881 12 1 0 -1.677786 1.116515 -0.077511 13 8 0 1.075073 1.057399 -0.265319 14 6 0 1.000707 2.196757 0.357446 15 8 0 0.138206 2.561020 1.114262 16 1 0 1.876801 2.816275 0.050688 17 1 0 0.535077 -0.955138 -0.314009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493996 0.000000 3 H 2.165460 1.083215 0.000000 4 H 2.142302 1.108170 1.788993 0.000000 5 H 2.098014 1.099452 1.771838 1.790486 0.000000 6 C 1.537419 2.517855 3.482077 2.761687 2.703303 7 C 2.662703 3.937556 4.794606 4.270284 4.076972 8 H 3.583750 4.687668 5.638184 4.881322 4.688293 9 H 2.990546 4.388133 5.142950 4.646556 4.757052 10 H 2.958308 4.251759 4.989701 4.819335 4.259234 11 H 2.075318 2.556396 3.570889 2.872691 2.274753 12 H 2.153538 2.770137 3.775590 2.554048 3.089778 13 O 1.469046 2.451149 2.718060 2.772153 3.374413 14 C 2.386840 2.854231 3.089701 2.671769 3.896934 15 O 2.768165 2.815681 3.235645 2.178912 3.770020 16 H 3.321359 3.837139 3.863312 3.704825 4.907576 17 H 1.099670 2.086229 2.463861 3.022421 2.354408 6 7 8 9 10 6 C 0.000000 7 C 1.534329 0.000000 8 H 2.186555 1.098347 0.000000 9 H 2.178140 1.084479 1.762556 0.000000 10 H 2.209220 1.100054 1.761994 1.752774 0.000000 11 H 1.097574 2.140976 2.480357 3.057590 2.526626 12 H 1.102676 2.204648 2.539046 2.587406 3.131529 13 O 2.493407 3.222441 4.210247 3.026933 3.622848 14 C 3.135097 4.007907 4.835152 3.710945 4.642685 15 O 3.186872 4.290590 4.922684 4.153573 5.083376 16 H 4.120062 4.768745 5.625248 4.267908 5.342072 17 H 2.132304 2.825900 3.809286 3.234699 2.688812 11 12 13 14 15 11 H 0.000000 12 H 1.734564 0.000000 13 O 3.365024 2.759892 0.000000 14 C 4.012702 2.920691 1.300578 0.000000 15 O 3.911562 2.608591 2.245404 1.203895 0.000000 16 H 5.055348 3.942171 1.958641 1.115995 2.054034 17 H 2.414593 3.040467 2.084291 3.256087 3.815865 16 17 16 H 0.000000 17 H 4.019550 0.000000 Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 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 -0.241967 0.641387 0.488095 2 6 0 0.597946 1.753868 -0.049452 3 1 0 1.333500 2.117297 0.657819 4 1 0 1.108246 1.427763 -0.977508 5 1 0 -0.083724 2.579302 -0.300009 6 6 0 -1.312133 0.180840 -0.515050 7 6 0 -2.464494 -0.721166 -0.053949 8 1 0 -3.186244 -0.889970 -0.864473 9 1 0 -2.102417 -1.690018 0.272120 10 1 0 -3.031823 -0.296066 0.787209 11 1 0 -1.746329 1.129618 -0.855584 12 1 0 -0.799598 -0.214900 -1.407570 13 8 0 0.582051 -0.476434 0.967225 14 6 0 1.529663 -0.932276 0.201886 15 8 0 1.730274 -0.660339 -0.953609 16 1 0 2.133231 -1.659843 0.795011 17 1 0 -0.777526 1.055084 1.354874 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7247625 1.9454729 1.6457685 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 323.9489944474 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 125 RedAO= T EigKep= 3.37D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/324310/Gau-24427.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996429 0.078391 -0.023958 0.020232 Ang= 9.69 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=32079007. 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) = -347.000518213 A.U. after 15 cycles NFock= 15 Conv=0.58D-08 -V/T= 2.0089 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 -0.006101549 -0.003108621 -0.018987292 2 6 -0.021864685 0.006000702 0.020271126 3 1 0.007689424 -0.000766436 0.001161427 4 1 0.005391939 -0.012081482 -0.000887872 5 1 0.003276298 0.000563284 0.002903257 6 6 -0.011069103 -0.002407626 0.011854354 7 6 0.004665467 -0.001868534 0.001049474 8 1 0.001630214 0.001092835 0.003081407 9 1 0.003307866 0.006276935 -0.004002877 10 1 0.000594438 0.000421514 0.003975160 11 1 -0.003423814 -0.001222442 -0.001290687 12 1 0.002569040 -0.001177522 -0.006269344 13 8 0.005691142 -0.040016626 -0.016692269 14 6 0.010126837 0.028898513 -0.000521354 15 8 -0.005924530 0.011305763 0.008159770 16 1 -0.006142581 -0.001274597 0.003312042 17 1 0.009583596 0.009364340 -0.007116323 ------------------------------------------------------------------- Cartesian Forces: Max 0.040016626 RMS 0.010292297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039444700 RMS 0.008002493 Search for a local minimum. Step number 12 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 12 11 DE= 4.67D-03 DEPred=-1.44D-02 R=-3.24D-01 Trust test=-3.24D-01 RLast= 1.00D+00 DXMaxT set to 2.15D-01 ITU= -1 0 1 1 1 1 -1 1 1 1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.71028. Iteration 1 RMS(Cart)= 0.13543212 RMS(Int)= 0.03082442 Iteration 2 RMS(Cart)= 0.06379500 RMS(Int)= 0.00361231 Iteration 3 RMS(Cart)= 0.00488035 RMS(Int)= 0.00040414 Iteration 4 RMS(Cart)= 0.00001881 RMS(Int)= 0.00040402 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82324 0.02424 0.04824 0.00000 0.04824 2.87149 R2 2.90530 -0.00158 -0.00735 0.00000 -0.00735 2.89795 R3 2.77609 0.00304 0.00172 0.00000 0.00172 2.77781 R4 2.07807 -0.00187 -0.00471 0.00000 -0.00471 2.07337 R5 2.04698 0.00751 0.01510 0.00000 0.01510 2.06208 R6 2.09414 -0.01227 -0.02705 0.00000 -0.02705 2.06709 R7 2.07766 -0.00188 -0.00360 0.00000 -0.00360 2.07406 R8 2.89946 -0.00576 -0.00377 0.00000 -0.00377 2.89569 R9 2.07411 0.00219 0.00092 0.00000 0.00092 2.07503 R10 2.08375 -0.00440 -0.00621 0.00000 -0.00621 2.07755 R11 2.07558 -0.00223 -0.00436 0.00000 -0.00436 2.07122 R12 2.04937 0.00810 0.01372 0.00000 0.01372 2.06308 R13 2.07880 -0.00171 -0.00442 0.00000 -0.00442 2.07438 R14 2.45774 0.03944 0.05629 0.00000 0.05629 2.51403 R15 2.27503 0.01279 0.00363 0.00000 0.00363 2.27866 R16 2.10892 -0.00644 -0.01885 0.00000 -0.01885 2.09008 A1 1.96019 -0.00101 0.00872 0.00000 0.00869 1.96888 A2 1.94831 0.01004 0.06735 0.00000 0.06710 2.01541 A3 1.85175 0.00053 0.02989 0.00000 0.02990 1.88165 A4 1.95553 -0.00514 -0.05946 0.00000 -0.05923 1.89630 A5 1.86293 0.00441 0.03422 0.00000 0.03518 1.89811 A6 1.87796 -0.00925 -0.08568 0.00000 -0.08556 1.79241 A7 1.97867 -0.00596 -0.02254 0.00000 -0.02257 1.95609 A8 1.91886 0.00791 0.03673 0.00000 0.03677 1.95564 A9 1.86762 0.00463 0.00333 0.00000 0.00347 1.87109 A10 1.91012 -0.00169 -0.01769 0.00000 -0.01779 1.89234 A11 1.89434 -0.00122 -0.00848 0.00000 -0.00843 1.88591 A12 1.89187 -0.00366 0.00880 0.00000 0.00902 1.90089 A13 2.09764 -0.01756 -0.08142 0.00000 -0.08076 2.01688 A14 1.79144 0.00788 0.06699 0.00000 0.06661 1.85805 A15 1.88819 0.00785 0.00035 0.00000 0.00228 1.89047 A16 1.88001 0.00358 0.02821 0.00000 0.02728 1.90729 A17 1.96206 0.00186 -0.03050 0.00000 -0.02931 1.93275 A18 1.81624 -0.00122 0.03346 0.00000 0.03360 1.84983 A19 1.94133 -0.00319 -0.00626 0.00000 -0.00624 1.93510 A20 1.94422 0.00186 -0.00319 0.00000 -0.00317 1.94105 A21 1.97138 -0.00456 -0.02440 0.00000 -0.02437 1.94701 A22 1.87965 0.00067 0.00553 0.00000 0.00554 1.88519 A23 1.85956 0.00378 0.01563 0.00000 0.01567 1.87523 A24 1.86243 0.00190 0.01491 0.00000 0.01493 1.87736 A25 2.07540 0.02734 0.08712 0.00000 0.08712 2.16252 A26 2.22313 0.01011 0.02343 0.00000 0.02343 2.24657 A27 1.88578 -0.00194 -0.01164 0.00000 -0.01163 1.87415 A28 2.17396 -0.00819 -0.01162 0.00000 -0.01161 2.16235 D1 3.10336 0.00170 0.06436 0.00000 0.06443 -3.11540 D2 -1.03560 0.00118 0.05203 0.00000 0.05221 -0.98339 D3 1.01549 0.00367 0.08568 0.00000 0.08574 1.10124 D4 -0.96662 0.00209 0.04646 0.00000 0.04643 -0.92018 D5 1.17760 0.00157 0.03413 0.00000 0.03422 1.21183 D6 -3.05448 0.00407 0.06778 0.00000 0.06775 -2.98674 D7 1.07427 -0.00339 -0.00238 0.00000 -0.00253 1.07174 D8 -3.06469 -0.00391 -0.01471 0.00000 -0.01474 -3.07944 D9 -1.01359 -0.00141 0.01894 0.00000 0.01878 -0.99481 D10 -2.90411 -0.00061 -0.11346 0.00000 -0.11358 -3.01769 D11 -0.81977 0.00001 -0.07734 0.00000 -0.07686 -0.89663 D12 1.09348 0.00482 -0.00759 0.00000 -0.00744 1.08604 D13 1.16975 -0.00918 -0.16200 0.00000 -0.16226 1.00749 D14 -3.02909 -0.00856 -0.12588 0.00000 -0.12554 3.12855 D15 -1.11585 -0.00375 -0.05614 0.00000 -0.05612 -1.17197 D16 -0.88176 0.00214 -0.04888 0.00000 -0.04937 -0.93112 D17 1.20259 0.00276 -0.01275 0.00000 -0.01265 1.18994 D18 3.11583 0.00758 0.05699 0.00000 0.05677 -3.11058 D19 -0.84751 -0.00551 0.33621 0.00000 0.33646 -0.51105 D20 1.36823 -0.00290 0.35159 0.00000 0.35263 1.72086 D21 -2.87246 -0.00612 0.31992 0.00000 0.31863 -2.55382 D22 3.05734 0.00169 0.05984 0.00000 0.06024 3.11758 D23 -1.12862 0.00164 0.06049 0.00000 0.06091 -1.06771 D24 0.96724 0.00224 0.06065 0.00000 0.06106 1.02830 D25 1.01796 -0.00023 0.00520 0.00000 0.00523 1.02319 D26 3.11518 -0.00028 0.00585 0.00000 0.00590 3.12108 D27 -1.07215 0.00032 0.00601 0.00000 0.00605 -1.06609 D28 -0.97280 -0.00188 -0.03491 0.00000 -0.03537 -1.00817 D29 1.12442 -0.00194 -0.03426 0.00000 -0.03471 1.08972 D30 -3.06290 -0.00133 -0.03410 0.00000 -0.03455 -3.09746 D31 -0.17561 -0.00108 0.08222 0.00000 0.08221 -0.09340 D32 2.99200 -0.00038 0.07242 0.00000 0.07242 3.06442 D33 -3.11156 0.00066 -0.01137 0.00000 -0.01138 -3.12294 Item Value Threshold Converged? Maximum Force 0.039445 0.000450 NO RMS Force 0.008002 0.000300 NO Maximum Displacement 0.921575 0.001800 NO RMS Displacement 0.181300 0.001200 NO Predicted change in Energy=-7.630040D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050241 -0.014209 0.120943 2 6 0 0.020661 -0.195413 1.629336 3 1 0 1.023672 -0.252779 2.055254 4 1 0 -0.521579 0.612310 2.129412 5 1 0 -0.489903 -1.145550 1.832231 6 6 0 -1.350801 0.105265 -0.491041 7 6 0 -1.404291 0.119764 -2.022373 8 1 0 -2.439674 0.182738 -2.376379 9 1 0 -0.856127 0.971973 -2.428755 10 1 0 -0.965183 -0.790939 -2.449904 11 1 0 -1.928026 -0.750323 -0.116188 12 1 0 -1.833775 1.001505 -0.076131 13 8 0 0.872566 1.102834 -0.365641 14 6 0 1.095978 2.216549 0.326888 15 8 0 0.625883 2.553989 1.384783 16 1 0 1.807966 2.830600 -0.255603 17 1 0 0.551026 -0.888983 -0.312398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519526 0.000000 3 H 2.178542 1.091205 0.000000 4 H 2.180242 1.093854 1.772479 0.000000 5 H 2.121367 1.097544 1.771352 1.783085 0.000000 6 C 1.533531 2.543091 3.499991 2.794902 2.775478 7 C 2.593727 3.932532 4.760341 4.273068 4.158738 8 H 3.532009 4.716143 5.641261 4.915870 4.824765 9 H 2.880107 4.312731 5.013981 4.584558 4.772214 10 H 2.871176 4.238719 4.953949 4.809993 4.323000 11 H 2.124062 2.674352 3.698004 2.979527 2.453719 12 H 2.149426 2.789294 3.779026 2.595718 3.171385 13 O 1.469955 2.528067 2.778715 2.899922 3.426689 14 C 2.472299 2.944527 3.014973 2.905024 4.010585 15 O 2.919639 2.825829 2.913025 2.375133 3.889958 16 H 3.365162 3.988008 3.932227 4.004484 5.044703 17 H 1.097178 2.129003 2.496783 3.060523 2.397664 6 7 8 9 10 6 C 0.000000 7 C 1.532335 0.000000 8 H 2.178566 1.096040 0.000000 9 H 2.179592 1.091737 1.770101 0.000000 10 H 2.188385 1.097715 1.768496 1.766409 0.000000 11 H 1.098060 2.159837 2.498170 3.076238 2.524866 12 H 1.099390 2.179400 2.515678 2.547844 3.098727 13 O 2.440130 2.982494 3.982535 2.694799 3.362715 14 C 3.333655 4.020807 4.893351 3.599063 4.583007 15 O 3.663637 4.653576 5.400631 4.386593 5.331497 16 H 4.178599 4.559463 5.436112 3.908257 5.061705 17 H 2.153461 2.786549 3.788522 3.149954 2.622487 11 12 13 14 15 11 H 0.000000 12 H 1.754819 0.000000 13 O 3.367453 2.723668 0.000000 14 C 4.259490 3.197219 1.330365 0.000000 15 O 4.437774 3.254902 2.287069 1.205817 0.000000 16 H 5.176880 4.079225 1.967804 1.106021 2.040760 17 H 2.490668 3.052384 2.018306 3.217140 3.839281 16 17 16 H 0.000000 17 H 3.926630 0.000000 Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 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 -0.320452 0.575015 0.483067 2 6 0 0.538978 1.770384 0.106990 3 1 0 1.349026 1.933535 0.819684 4 1 0 0.972936 1.666194 -0.891680 5 1 0 -0.110660 2.654888 0.122075 6 6 0 -1.442543 0.308120 -0.527575 7 6 0 -2.449924 -0.774579 -0.126328 8 1 0 -3.229089 -0.885033 -0.889221 9 1 0 -1.960639 -1.742440 -0.000882 10 1 0 -2.948748 -0.530354 0.820512 11 1 0 -1.970247 1.261147 -0.665426 12 1 0 -0.984072 0.072631 -1.498661 13 8 0 0.409087 -0.679386 0.717630 14 6 0 1.557230 -0.992431 0.122953 15 8 0 2.147040 -0.392954 -0.741193 16 1 0 1.902355 -1.950523 0.554497 17 1 0 -0.769609 0.779627 1.462961 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9804693 1.8465254 1.4990868 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.1120775970 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 125 RedAO= T EigKep= 3.89D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/324310/Gau-24427.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999909 0.011417 -0.003247 0.006364 Ang= 1.54 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997363 -0.068023 0.021311 -0.013610 Ang= -8.32 deg. Keep R1 ints in memory in canonical form, NReq=32079007. 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) = -347.006069398 A.U. after 12 cycles NFock= 12 Conv=0.66D-08 -V/T= 2.0093 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 -0.002970478 0.001539596 -0.004677687 2 6 -0.004908443 0.000619308 0.004398473 3 1 0.002000802 0.000244848 0.000211600 4 1 0.001524634 -0.002628330 -0.000624551 5 1 0.001105170 0.000004771 0.000724627 6 6 -0.002174493 -0.000377737 0.002601934 7 6 0.001160720 -0.000451810 0.000721511 8 1 0.000320667 0.000253568 0.000729433 9 1 0.000897807 0.001569532 -0.000746273 10 1 0.000051759 0.000100394 0.000894474 11 1 -0.000695913 -0.000244176 -0.000059033 12 1 0.000573408 -0.000144508 -0.001210586 13 8 0.003035357 -0.011227730 -0.002862798 14 6 0.000862014 0.006358312 -0.001777681 15 8 -0.001093966 0.002198905 0.002549389 16 1 -0.000878773 -0.000302457 0.001390187 17 1 0.001189729 0.002487512 -0.002263020 ------------------------------------------------------------------- Cartesian Forces: Max 0.011227730 RMS 0.002542361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007850699 RMS 0.001710415 Search for a local minimum. Step number 13 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 13 ITU= 0 -1 0 1 1 1 1 -1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00237 0.00247 0.00652 0.00787 Eigenvalues --- 0.03174 0.03421 0.03833 0.04393 0.05238 Eigenvalues --- 0.05350 0.05408 0.05463 0.05746 0.07532 Eigenvalues --- 0.08808 0.12586 0.14882 0.15919 0.15977 Eigenvalues --- 0.15999 0.16043 0.16253 0.17226 0.18144 Eigenvalues --- 0.21179 0.21709 0.22822 0.26025 0.28129 Eigenvalues --- 0.28814 0.31541 0.34352 0.34488 0.34747 Eigenvalues --- 0.34778 0.34807 0.34813 0.34813 0.34848 Eigenvalues --- 0.34909 0.35633 0.37889 0.58359 0.86221 RFO step: Lambda=-3.80057073D-03 EMin= 5.51732227D-06 Quartic linear search produced a step of -0.07716. Iteration 1 RMS(Cart)= 0.10902037 RMS(Int)= 0.04953755 Iteration 2 RMS(Cart)= 0.09324874 RMS(Int)= 0.01035624 Iteration 3 RMS(Cart)= 0.02253002 RMS(Int)= 0.00034217 Iteration 4 RMS(Cart)= 0.00044510 RMS(Int)= 0.00016695 Iteration 5 RMS(Cart)= 0.00000025 RMS(Int)= 0.00016695 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87149 0.00489 0.00152 -0.00740 -0.00588 2.86561 R2 2.89795 -0.00124 -0.00023 0.00003 -0.00020 2.89775 R3 2.77781 -0.00095 0.00005 0.00247 0.00252 2.78034 R4 2.07337 -0.00055 -0.00015 -0.00153 -0.00167 2.07169 R5 2.06208 0.00191 0.00048 0.00399 0.00446 2.06654 R6 2.06709 -0.00298 -0.00085 0.00050 -0.00035 2.06673 R7 2.07406 -0.00039 -0.00011 -0.00019 -0.00031 2.07375 R8 2.89569 -0.00167 -0.00012 -0.00030 -0.00042 2.89527 R9 2.07503 0.00054 0.00003 0.00019 0.00022 2.07525 R10 2.07755 -0.00083 -0.00020 0.00114 0.00094 2.07849 R11 2.07122 -0.00052 -0.00014 0.00075 0.00062 2.07183 R12 2.06308 0.00195 0.00043 -0.00190 -0.00147 2.06161 R13 2.07438 -0.00041 -0.00014 0.00097 0.00083 2.07521 R14 2.51403 0.00785 0.00177 -0.01022 -0.00845 2.50558 R15 2.27866 0.00328 0.00011 0.00123 0.00135 2.28001 R16 2.09008 -0.00146 -0.00059 0.00010 -0.00050 2.08958 A1 1.96888 0.00007 0.00028 0.01196 0.01247 1.98134 A2 2.01541 0.00181 0.00214 -0.03821 -0.03665 1.97876 A3 1.88165 0.00018 0.00094 -0.00857 -0.00809 1.87356 A4 1.89630 -0.00106 -0.00189 0.04436 0.04274 1.93904 A5 1.89811 0.00084 0.00100 0.00291 0.00410 1.90220 A6 1.79241 -0.00200 -0.00271 -0.01440 -0.01775 1.77466 A7 1.95609 -0.00151 -0.00071 -0.01463 -0.01535 1.94074 A8 1.95564 0.00135 0.00115 -0.00164 -0.00054 1.95509 A9 1.87109 0.00125 0.00009 0.01054 0.01061 1.88170 A10 1.89234 -0.00014 -0.00055 0.00458 0.00398 1.89632 A11 1.88591 -0.00033 -0.00027 -0.01047 -0.01073 1.87518 A12 1.90089 -0.00066 0.00026 0.01197 0.01216 1.91305 A13 2.01688 -0.00461 -0.00261 0.00891 0.00632 2.02320 A14 1.85805 0.00187 0.00214 -0.00532 -0.00322 1.85484 A15 1.89047 0.00168 -0.00014 -0.00543 -0.00550 1.88497 A16 1.90729 0.00136 0.00096 0.00221 0.00315 1.91043 A17 1.93275 0.00054 -0.00105 -0.00175 -0.00275 1.93000 A18 1.84983 -0.00050 0.00104 0.00064 0.00167 1.85151 A19 1.93510 -0.00069 -0.00020 0.00134 0.00114 1.93623 A20 1.94105 0.00036 -0.00010 0.00156 0.00145 1.94250 A21 1.94701 -0.00101 -0.00077 0.00562 0.00484 1.95186 A22 1.88519 0.00017 0.00017 -0.00249 -0.00231 1.88288 A23 1.87523 0.00084 0.00049 -0.00226 -0.00177 1.87346 A24 1.87736 0.00040 0.00047 -0.00428 -0.00381 1.87355 A25 2.16252 0.00283 0.00274 -0.06299 -0.06025 2.10227 A26 2.24657 0.00126 0.00074 -0.01423 -0.01351 2.23306 A27 1.87415 0.00020 -0.00037 0.01041 0.01003 1.88419 A28 2.16235 -0.00147 -0.00037 0.00369 0.00331 2.16565 D1 -3.11540 0.00060 0.00202 0.11349 0.11562 -2.99978 D2 -0.98339 0.00030 0.00162 0.10753 0.10927 -0.87412 D3 1.10124 0.00107 0.00269 0.12801 0.13085 1.23208 D4 -0.92018 0.00073 0.00146 0.15347 0.15465 -0.76553 D5 1.21183 0.00043 0.00107 0.14751 0.14831 1.36013 D6 -2.98674 0.00120 0.00214 0.16799 0.16988 -2.81685 D7 1.07174 -0.00062 -0.00006 0.10826 0.10831 1.18005 D8 -3.07944 -0.00092 -0.00046 0.10230 0.10196 -2.97747 D9 -0.99481 -0.00014 0.00061 0.12277 0.12354 -0.87127 D10 -3.01769 -0.00036 -0.00356 -0.07862 -0.08197 -3.09966 D11 -0.89663 -0.00017 -0.00247 -0.07403 -0.07628 -0.97291 D12 1.08604 0.00095 -0.00025 -0.07844 -0.07847 1.00757 D13 1.00749 -0.00196 -0.00508 -0.07330 -0.07856 0.92893 D14 3.12855 -0.00178 -0.00399 -0.06871 -0.07287 3.05568 D15 -1.17197 -0.00065 -0.00177 -0.07312 -0.07506 -1.24702 D16 -0.93112 0.00049 -0.00150 -0.07987 -0.08143 -1.01255 D17 1.18994 0.00067 -0.00041 -0.07529 -0.07574 1.11420 D18 -3.11058 0.00179 0.00181 -0.07969 -0.07792 3.09468 D19 -0.51105 -0.00310 0.01056 -0.46186 -0.45078 -0.96183 D20 1.72086 -0.00248 0.01098 -0.43761 -0.42672 1.29414 D21 -2.55382 -0.00292 0.01017 -0.42315 -0.41340 -2.96722 D22 3.11758 0.00039 0.00185 0.01443 0.01630 3.13388 D23 -1.06771 0.00039 0.00187 0.01322 0.01511 -1.05260 D24 1.02830 0.00046 0.00188 0.01265 0.01454 1.04284 D25 1.02319 0.00007 0.00016 0.01362 0.01378 1.03696 D26 3.12108 0.00007 0.00018 0.01241 0.01259 3.13367 D27 -1.06609 0.00014 0.00019 0.01184 0.01202 -1.05407 D28 -1.00817 -0.00045 -0.00106 0.01253 0.01146 -0.99671 D29 1.08972 -0.00046 -0.00104 0.01133 0.01027 1.09999 D30 -3.09746 -0.00038 -0.00104 0.01076 0.00970 -3.08775 D31 -0.09340 -0.00075 0.00259 -0.06297 -0.06038 -0.15378 D32 3.06442 -0.00052 0.00228 -0.05389 -0.05161 3.01281 D33 -3.12294 0.00025 -0.00036 0.01042 0.01006 -3.11288 Item Value Threshold Converged? Maximum Force 0.007851 0.000450 NO RMS Force 0.001710 0.000300 NO Maximum Displacement 0.997670 0.001800 NO RMS Displacement 0.201030 0.001200 NO Predicted change in Energy=-3.466544D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.079520 -0.090167 0.162651 2 6 0 0.062504 -0.250896 1.670427 3 1 0 1.076938 -0.257874 2.078795 4 1 0 -0.506594 0.543764 2.161089 5 1 0 -0.390842 -1.223711 1.899238 6 6 0 -1.311611 0.124501 -0.445676 7 6 0 -1.364790 0.236404 -1.972771 8 1 0 -2.394914 0.380231 -2.319437 9 1 0 -0.770658 1.079088 -2.329254 10 1 0 -0.977887 -0.667307 -2.462219 11 1 0 -1.924704 -0.726260 -0.119614 12 1 0 -1.753643 1.015986 0.022960 13 8 0 1.025793 0.935055 -0.304446 14 6 0 0.958457 2.174232 0.162360 15 8 0 0.099579 2.659766 0.856839 16 1 0 1.835527 2.729918 -0.217987 17 1 0 0.515960 -1.003400 -0.258518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516415 0.000000 3 H 2.166697 1.093567 0.000000 4 H 2.176960 1.093667 1.776787 0.000000 5 H 2.126475 1.097381 1.766199 1.790512 0.000000 6 C 1.533424 2.550884 3.496331 2.760264 2.857291 7 C 2.598597 3.943035 4.756210 4.233175 4.251231 8 H 3.536221 4.728239 5.639626 4.864937 4.938234 9 H 2.880894 4.296564 4.963061 4.529843 4.829833 10 H 2.888103 4.281889 5.001075 4.802477 4.435821 11 H 2.121603 2.716471 3.749965 2.970791 2.583786 12 H 2.145594 2.759987 3.723086 2.519865 3.223955 13 O 1.471290 2.496904 2.665621 2.929195 3.394606 14 C 2.428999 2.993033 3.098693 2.966432 4.047637 15 O 2.836271 3.022458 3.310745 2.558511 4.050741 16 H 3.343849 3.949047 3.844160 3.990589 5.007049 17 H 1.096292 2.119602 2.516652 3.048578 2.350901 6 7 8 9 10 6 C 0.000000 7 C 1.532113 0.000000 8 H 2.179432 1.096366 0.000000 9 H 2.179846 1.090958 1.768249 0.000000 10 H 2.191980 1.098156 1.767962 1.763667 0.000000 11 H 1.098177 2.162039 2.506919 3.077923 2.527397 12 H 1.099890 2.177590 2.510426 2.550127 3.100224 13 O 2.477983 2.997718 4.008648 2.710688 3.352355 14 C 3.118383 3.702897 4.541239 3.224487 4.325759 15 O 3.180498 4.002968 4.637618 3.661562 4.821462 16 H 4.092006 4.420284 5.275770 3.738300 4.949042 17 H 2.155737 2.830724 3.825573 3.206258 2.683437 11 12 13 14 15 11 H 0.000000 12 H 1.756420 0.000000 13 O 3.391100 2.799823 0.000000 14 C 4.099388 2.952364 1.325896 0.000000 15 O 4.064031 2.613771 2.276199 1.206531 0.000000 16 H 5.108246 3.984690 1.970958 1.105758 2.042960 17 H 2.460272 3.050942 2.004906 3.235782 3.851776 16 17 16 H 0.000000 17 H 3.959868 0.000000 Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 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 -0.255179 0.748114 0.440025 2 6 0 0.603070 1.867385 -0.116890 3 1 0 1.435955 2.097865 0.553238 4 1 0 1.005647 1.623058 -1.103978 5 1 0 -0.021798 2.766810 -0.186308 6 6 0 -1.320167 0.246621 -0.542671 7 6 0 -2.256294 -0.845791 -0.015726 8 1 0 -2.987298 -1.137101 -0.779134 9 1 0 -1.700095 -1.738655 0.273456 10 1 0 -2.819286 -0.510976 0.865685 11 1 0 -1.910637 1.126229 -0.831857 12 1 0 -0.808185 -0.090375 -1.455943 13 8 0 0.527857 -0.370205 0.988581 14 6 0 1.434971 -0.985188 0.242297 15 8 0 1.638681 -0.850424 -0.939252 16 1 0 1.986779 -1.691728 0.889606 17 1 0 -0.751788 1.133056 1.338388 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3138448 2.1411858 1.6908043 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 323.2755660643 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 125 RedAO= T EigKep= 3.45D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/324310/Gau-24427.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995867 0.086276 -0.024760 0.013855 Ang= 10.42 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=32079007. 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) = -347.009127307 A.U. after 15 cycles NFock= 15 Conv=0.45D-08 -V/T= 2.0093 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 -0.001340279 -0.001386779 -0.010772498 2 6 -0.001310530 0.001034002 0.005055348 3 1 0.001325855 0.000032762 -0.000278446 4 1 0.000580307 -0.001326883 0.000092469 5 1 -0.000829509 0.001740169 0.001466071 6 6 -0.003925487 0.002224445 0.004636030 7 6 0.001425351 -0.002412091 0.000257955 8 1 0.000533678 0.000181384 0.001262454 9 1 0.001077271 0.002288844 -0.000920202 10 1 0.000121279 0.000108528 0.001113065 11 1 -0.000530883 -0.000592177 -0.000142557 12 1 0.000983654 -0.001625201 -0.002515800 13 8 0.002782014 -0.013568513 0.001975047 14 6 0.001943561 0.009392216 -0.003438658 15 8 -0.002353789 0.001198255 0.004365708 16 1 -0.001571917 0.000431992 0.000726900 17 1 0.001089426 0.002279046 -0.002882888 ------------------------------------------------------------------- Cartesian Forces: Max 0.013568513 RMS 0.003349486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010978462 RMS 0.002076423 Search for a local minimum. Step number 14 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -3.06D-03 DEPred=-3.47D-03 R= 8.82D-01 TightC=F SS= 1.41D+00 RLast= 8.84D-01 DXNew= 3.6091D-01 2.6521D+00 Trust test= 8.82D-01 RLast= 8.84D-01 DXMaxT set to 3.61D-01 ITU= 1 0 -1 0 1 1 1 1 -1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00011 0.00233 0.00238 0.00290 0.01255 Eigenvalues --- 0.02619 0.03244 0.03758 0.03849 0.04522 Eigenvalues --- 0.05298 0.05342 0.05405 0.05720 0.07526 Eigenvalues --- 0.08792 0.12612 0.14608 0.15365 0.15929 Eigenvalues --- 0.15998 0.16000 0.16054 0.17242 0.18195 Eigenvalues --- 0.19776 0.21269 0.22089 0.26145 0.26823 Eigenvalues --- 0.28483 0.29590 0.32524 0.34392 0.34642 Eigenvalues --- 0.34761 0.34806 0.34812 0.34813 0.34850 Eigenvalues --- 0.34868 0.34951 0.36482 0.53242 0.85127 RFO step: Lambda=-4.99644090D-03 EMin= 1.11950377D-04 Quartic linear search produced a step of 0.01559. Iteration 1 RMS(Cart)= 0.12140101 RMS(Int)= 0.00876401 Iteration 2 RMS(Cart)= 0.01585042 RMS(Int)= 0.00109023 Iteration 3 RMS(Cart)= 0.00016028 RMS(Int)= 0.00108490 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00108490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86561 0.00615 -0.00009 0.06534 0.06525 2.93086 R2 2.89775 -0.00116 0.00000 -0.01379 -0.01379 2.88396 R3 2.78034 -0.00241 0.00004 -0.01643 -0.01640 2.76394 R4 2.07169 -0.00036 -0.00003 -0.00791 -0.00793 2.06376 R5 2.06654 0.00112 0.00007 0.02171 0.02178 2.08833 R6 2.06673 -0.00122 -0.00001 -0.02637 -0.02637 2.04036 R7 2.07375 -0.00089 0.00000 -0.00704 -0.00705 2.06670 R8 2.89527 -0.00180 -0.00001 -0.01552 -0.01553 2.87975 R9 2.07525 0.00071 0.00000 0.00445 0.00446 2.07971 R10 2.07849 -0.00278 0.00001 -0.01459 -0.01457 2.06392 R11 2.07183 -0.00088 0.00001 -0.00609 -0.00608 2.06575 R12 2.06161 0.00266 -0.00002 0.02034 0.02032 2.08193 R13 2.07521 -0.00054 0.00001 -0.00481 -0.00480 2.07042 R14 2.50558 0.01098 -0.00013 0.09006 0.08992 2.59550 R15 2.28001 0.00467 0.00002 0.01751 0.01753 2.29754 R16 2.08958 -0.00128 -0.00001 -0.01956 -0.01956 2.07002 A1 1.98134 0.00018 0.00019 0.04017 0.03859 2.01993 A2 1.97876 -0.00267 -0.00057 -0.02153 -0.02207 1.95669 A3 1.87356 0.00229 -0.00013 0.05052 0.04680 1.92036 A4 1.93904 0.00174 0.00067 0.01003 0.01125 1.95030 A5 1.90220 -0.00086 0.00006 0.03390 0.03086 1.93306 A6 1.77466 -0.00070 -0.00028 -0.12626 -0.12568 1.64898 A7 1.94074 -0.00149 -0.00024 -0.04876 -0.04862 1.89212 A8 1.95509 0.00071 -0.00001 0.02419 0.02350 1.97859 A9 1.88170 0.00242 0.00017 0.04433 0.04400 1.92570 A10 1.89632 0.00014 0.00006 -0.00611 -0.00592 1.89040 A11 1.87518 -0.00004 -0.00017 -0.01374 -0.01327 1.86191 A12 1.91305 -0.00179 0.00019 -0.00085 -0.00201 1.91104 A13 2.02320 -0.00579 0.00010 -0.09021 -0.09142 1.93178 A14 1.85484 0.00191 -0.00005 0.05527 0.05613 1.91097 A15 1.88497 0.00268 -0.00009 0.00754 0.00251 1.88748 A16 1.91043 0.00140 0.00005 0.03777 0.03985 1.95028 A17 1.93000 0.00078 -0.00004 -0.03162 -0.03430 1.89570 A18 1.85151 -0.00055 0.00003 0.03475 0.03443 1.88593 A19 1.93623 -0.00132 0.00002 -0.01803 -0.01812 1.91811 A20 1.94250 0.00059 0.00002 0.00764 0.00771 1.95021 A21 1.95186 -0.00112 0.00008 -0.02270 -0.02272 1.92914 A22 1.88288 0.00025 -0.00004 0.00373 0.00372 1.88660 A23 1.87346 0.00120 -0.00003 0.01864 0.01836 1.89182 A24 1.87355 0.00051 -0.00006 0.01284 0.01284 1.88638 A25 2.10227 -0.00222 -0.00094 -0.03273 -0.03367 2.06860 A26 2.23306 -0.00101 -0.00021 -0.00487 -0.00522 2.22784 A27 1.88419 0.00174 0.00016 0.02024 0.02025 1.90444 A28 2.16565 -0.00071 0.00005 -0.01468 -0.01476 2.15089 D1 -2.99978 0.00014 0.00180 -0.09710 -0.09468 -3.09446 D2 -0.87412 -0.00024 0.00170 -0.12280 -0.12071 -0.99483 D3 1.23208 -0.00043 0.00204 -0.07972 -0.07640 1.15568 D4 -0.76553 0.00038 0.00241 -0.06644 -0.06402 -0.82955 D5 1.36013 0.00000 0.00231 -0.09215 -0.09006 1.27008 D6 -2.81685 -0.00019 0.00265 -0.04907 -0.04574 -2.86259 D7 1.18005 -0.00046 0.00169 -0.19931 -0.19868 0.98137 D8 -2.97747 -0.00084 0.00159 -0.22501 -0.22472 3.08099 D9 -0.87127 -0.00104 0.00193 -0.18193 -0.18040 -1.05168 D10 -3.09966 -0.00150 -0.00128 0.01206 0.01133 -3.08833 D11 -0.97291 -0.00200 -0.00119 0.04403 0.04212 -0.93079 D12 1.00757 -0.00048 -0.00122 0.11395 0.11266 1.12023 D13 0.92893 0.00051 -0.00122 -0.00118 -0.00206 0.92687 D14 3.05568 0.00001 -0.00114 0.03079 0.02872 3.08441 D15 -1.24702 0.00153 -0.00117 0.10072 0.09927 -1.14776 D16 -1.01255 0.00091 -0.00127 0.12542 0.12515 -0.88740 D17 1.11420 0.00041 -0.00118 0.15739 0.15594 1.27014 D18 3.09468 0.00193 -0.00121 0.22732 0.22648 -2.96203 D19 -0.96183 -0.00002 -0.00703 -0.23284 -0.23831 -1.20015 D20 1.29414 -0.00051 -0.00665 -0.18686 -0.19387 1.10026 D21 -2.96722 -0.00115 -0.00644 -0.21047 -0.21811 3.09786 D22 3.13388 -0.00012 0.00025 0.02577 0.02485 -3.12445 D23 -1.05260 -0.00029 0.00024 0.02347 0.02246 -1.03014 D24 1.04284 0.00000 0.00023 0.02962 0.02851 1.07136 D25 1.03696 0.00031 0.00021 -0.01324 -0.01296 1.02400 D26 3.13367 0.00014 0.00020 -0.01554 -0.01535 3.11832 D27 -1.05407 0.00043 0.00019 -0.00939 -0.00930 -1.06337 D28 -0.99671 -0.00030 0.00018 -0.05961 -0.05810 -1.05481 D29 1.09999 -0.00047 0.00016 -0.06191 -0.06048 1.03951 D30 -3.08775 -0.00018 0.00015 -0.05577 -0.05443 3.14100 D31 -0.15378 0.00260 -0.00094 0.10478 0.10402 -0.04975 D32 3.01281 0.00179 -0.00080 0.07433 0.07334 3.08616 D33 -3.11288 -0.00096 0.00016 -0.03545 -0.03513 3.13518 Item Value Threshold Converged? Maximum Force 0.010978 0.000450 NO RMS Force 0.002076 0.000300 NO Maximum Displacement 0.377390 0.001800 NO RMS Displacement 0.132225 0.001200 NO Predicted change in Energy=-3.812375D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032974 -0.115419 0.175166 2 6 0 0.084087 -0.322650 1.711353 3 1 0 1.139357 -0.457581 2.010408 4 1 0 -0.323130 0.507280 2.269175 5 1 0 -0.440655 -1.241271 1.988586 6 6 0 -1.350076 0.152724 -0.411630 7 6 0 -1.278408 0.263326 -1.929816 8 1 0 -2.271922 0.472524 -2.334955 9 1 0 -0.601648 1.072143 -2.248530 10 1 0 -0.917260 -0.674233 -2.366775 11 1 0 -2.044114 -0.639680 -0.092901 12 1 0 -1.711984 1.101554 -0.009635 13 8 0 1.014926 0.868073 -0.280635 14 6 0 0.831937 2.185276 0.062792 15 8 0 -0.096739 2.669609 0.680178 16 1 0 1.679081 2.773334 -0.306598 17 1 0 0.512210 -0.955679 -0.331750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550945 0.000000 3 H 2.170086 1.105094 0.000000 4 H 2.213467 1.079711 1.771098 0.000000 5 H 2.186403 1.093653 1.763827 1.774816 0.000000 6 C 1.526124 2.605736 3.526473 2.892584 2.920839 7 C 2.508808 3.931650 4.678745 4.313188 4.280130 8 H 3.458168 4.749283 5.602151 4.999701 4.998363 9 H 2.772607 4.253982 4.848681 4.561393 4.830213 10 H 2.770682 4.213958 4.841110 4.820891 4.417901 11 H 2.158936 2.808039 3.819890 3.139539 2.695474 12 H 2.135427 2.866362 3.826437 2.734054 3.331365 13 O 1.462614 2.500460 2.649852 2.902085 3.423070 14 C 2.438066 3.093013 3.297333 3.002994 4.131513 15 O 2.833416 3.170116 3.616180 2.692922 4.138260 16 H 3.359562 4.025077 4.012309 3.972210 5.087061 17 H 1.092094 2.181350 2.475302 3.098847 2.524574 6 7 8 9 10 6 C 0.000000 7 C 1.523895 0.000000 8 H 2.156676 1.093147 0.000000 9 H 2.186248 1.101712 1.776746 0.000000 10 H 2.166513 1.095617 1.775154 1.778600 0.000000 11 H 1.100537 2.185401 2.513105 3.107697 2.538010 12 H 1.092179 2.139557 2.473119 2.499272 3.056323 13 O 2.474291 2.888754 3.896160 2.554911 3.234815 14 C 3.019524 3.481083 4.279796 2.938783 4.139961 15 O 3.016225 3.741472 4.318522 3.374043 4.597658 16 H 4.006796 4.204963 5.001838 3.444833 4.782366 17 H 2.168651 2.691858 3.715371 3.004461 2.502783 11 12 13 14 15 11 H 0.000000 12 H 1.774581 0.000000 13 O 3.415595 2.750271 0.000000 14 C 4.034388 2.766086 1.373482 0.000000 15 O 3.916799 2.354498 2.324757 1.215805 0.000000 16 H 5.055344 3.792407 2.017869 1.095405 2.034212 17 H 2.586831 3.046802 1.892461 3.181743 3.812812 16 17 16 H 0.000000 17 H 3.907398 0.000000 Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 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 -0.245323 0.805897 0.376350 2 6 0 0.667367 1.933034 -0.173185 3 1 0 1.381597 2.221308 0.619285 4 1 0 1.230085 1.640549 -1.047014 5 1 0 0.075506 2.823891 -0.401550 6 6 0 -1.259788 0.234543 -0.610296 7 6 0 -2.142225 -0.806702 0.067473 8 1 0 -2.851784 -1.219714 -0.654274 9 1 0 -1.548966 -1.638971 0.478738 10 1 0 -2.708603 -0.354319 0.889022 11 1 0 -1.854198 1.054140 -1.041712 12 1 0 -0.710555 -0.248591 -1.421333 13 8 0 0.521100 -0.249757 1.037735 14 6 0 1.323979 -1.056902 0.269389 15 8 0 1.453606 -1.040921 -0.939381 16 1 0 1.865396 -1.750193 0.922173 17 1 0 -0.740194 1.138109 1.291449 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0604935 2.3316251 1.7610123 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 324.0005092319 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 125 RedAO= T EigKep= 3.49D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/324310/Gau-24427.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999402 0.030663 -0.003144 0.015660 Ang= 3.96 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=32079007. 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) = -347.005015198 A.U. after 14 cycles NFock= 14 Conv=0.32D-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 0.006763414 -0.006616226 0.007239270 2 6 0.016277806 -0.005857010 -0.013385474 3 1 -0.005473482 0.001360703 -0.000546415 4 1 -0.005053559 0.007237804 0.001729747 5 1 -0.002932574 -0.000102143 -0.001578654 6 6 0.004483077 0.006142405 0.000109066 7 6 -0.003415680 -0.000472823 -0.004467370 8 1 -0.000613052 -0.000000999 -0.002973093 9 1 -0.003480558 -0.003983163 0.001656612 10 1 0.000118477 -0.000003273 -0.002592465 11 1 0.002853295 0.000518583 -0.001410806 12 1 -0.003120334 -0.001961670 0.003335208 13 8 -0.003221710 0.037998428 0.013766794 14 6 -0.008811996 -0.013698928 0.004159183 15 8 0.012076914 -0.007888424 -0.006670050 16 1 0.003264721 -0.000463169 -0.003068425 17 1 -0.009714759 -0.012210095 0.004696872 ------------------------------------------------------------------- Cartesian Forces: Max 0.037998428 RMS 0.008141808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023402936 RMS 0.005340613 Search for a local minimum. Step number 15 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 14 DE= 4.11D-03 DEPred=-3.81D-03 R=-1.08D+00 Trust test=-1.08D+00 RLast= 7.18D-01 DXMaxT set to 1.80D-01 ITU= -1 1 0 -1 0 1 1 1 1 -1 1 1 1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.72275. Iteration 1 RMS(Cart)= 0.09645293 RMS(Int)= 0.00361675 Iteration 2 RMS(Cart)= 0.00510258 RMS(Int)= 0.00021726 Iteration 3 RMS(Cart)= 0.00001873 RMS(Int)= 0.00021692 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021692 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93086 -0.01391 -0.04716 0.00000 -0.04716 2.88370 R2 2.88396 0.00534 0.00997 0.00000 0.00997 2.89393 R3 2.76394 0.01038 0.01185 0.00000 0.01185 2.77579 R4 2.06376 0.00295 0.00573 0.00000 0.00573 2.06949 R5 2.08833 -0.00554 -0.01574 0.00000 -0.01574 2.07258 R6 2.04036 0.00836 0.01906 0.00000 0.01906 2.05942 R7 2.06670 0.00110 0.00509 0.00000 0.00509 2.07180 R8 2.87975 0.00769 0.01122 0.00000 0.01122 2.89097 R9 2.07971 -0.00258 -0.00322 0.00000 -0.00322 2.07649 R10 2.06392 0.00055 0.01053 0.00000 0.01053 2.07445 R11 2.06575 0.00165 0.00440 0.00000 0.00440 2.07015 R12 2.08193 -0.00554 -0.01469 0.00000 -0.01469 2.06725 R13 2.07042 0.00108 0.00347 0.00000 0.00347 2.07388 R14 2.59550 -0.02340 -0.06499 0.00000 -0.06499 2.53051 R15 2.29754 -0.01575 -0.01267 0.00000 -0.01267 2.28487 R16 2.07002 0.00331 0.01414 0.00000 0.01414 2.08416 A1 2.01993 0.00122 -0.02789 0.00000 -0.02756 1.99237 A2 1.95669 -0.00774 0.01595 0.00000 0.01597 1.97266 A3 1.92036 -0.00103 -0.03382 0.00000 -0.03311 1.88725 A4 1.95030 0.00472 -0.00813 0.00000 -0.00824 1.94206 A5 1.93306 -0.00407 -0.02230 0.00000 -0.02168 1.91138 A6 1.64898 0.00782 0.09084 0.00000 0.09067 1.73965 A7 1.89212 0.00314 0.03514 0.00000 0.03507 1.92719 A8 1.97859 -0.00445 -0.01698 0.00000 -0.01686 1.96174 A9 1.92570 -0.00269 -0.03180 0.00000 -0.03171 1.89398 A10 1.89040 0.00108 0.00428 0.00000 0.00426 1.89466 A11 1.86191 0.00140 0.00959 0.00000 0.00947 1.87137 A12 1.91104 0.00196 0.00145 0.00000 0.00173 1.91277 A13 1.93178 0.01210 0.06607 0.00000 0.06638 1.99816 A14 1.91097 -0.00526 -0.04057 0.00000 -0.04078 1.87019 A15 1.88748 -0.00255 -0.00181 0.00000 -0.00083 1.88665 A16 1.95028 -0.00500 -0.02880 0.00000 -0.02922 1.92106 A17 1.89570 -0.00050 0.02479 0.00000 0.02534 1.92104 A18 1.88593 0.00104 -0.02488 0.00000 -0.02482 1.86111 A19 1.91811 0.00321 0.01309 0.00000 0.01312 1.93123 A20 1.95021 -0.00133 -0.00557 0.00000 -0.00558 1.94463 A21 1.92914 0.00292 0.01642 0.00000 0.01644 1.94558 A22 1.88660 -0.00120 -0.00269 0.00000 -0.00270 1.88390 A23 1.89182 -0.00268 -0.01327 0.00000 -0.01322 1.87860 A24 1.88638 -0.00113 -0.00928 0.00000 -0.00929 1.87709 A25 2.06860 0.00963 0.02434 0.00000 0.02434 2.09294 A26 2.22784 -0.00037 0.00377 0.00000 0.00380 2.23164 A27 1.90444 -0.00280 -0.01464 0.00000 -0.01461 1.88983 A28 2.15089 0.00317 0.01067 0.00000 0.01070 2.16159 D1 -3.09446 -0.00158 0.06843 0.00000 0.06830 -3.02616 D2 -0.99483 -0.00088 0.08725 0.00000 0.08717 -0.90767 D3 1.15568 -0.00359 0.05522 0.00000 0.05495 1.21064 D4 -0.82955 -0.00110 0.04627 0.00000 0.04626 -0.78329 D5 1.27008 -0.00039 0.06509 0.00000 0.06513 1.33521 D6 -2.86259 -0.00310 0.03306 0.00000 0.03292 -2.82968 D7 0.98137 0.00392 0.14360 0.00000 0.14382 1.12519 D8 3.08099 0.00463 0.16242 0.00000 0.16269 -3.03950 D9 -1.05168 0.00192 0.13039 0.00000 0.13047 -0.92120 D10 -3.08833 0.00171 -0.00819 0.00000 -0.00827 -3.09660 D11 -0.93079 -0.00005 -0.03044 0.00000 -0.03028 -0.96107 D12 1.12023 -0.00317 -0.08143 0.00000 -0.08142 1.03882 D13 0.92687 0.00724 0.00149 0.00000 0.00143 0.92831 D14 3.08441 0.00547 -0.02076 0.00000 -0.02057 3.06383 D15 -1.14776 0.00236 -0.07175 0.00000 -0.07171 -1.21947 D16 -0.88740 -0.00226 -0.09045 0.00000 -0.09065 -0.97805 D17 1.27014 -0.00403 -0.11270 0.00000 -0.11266 1.15748 D18 -2.96203 -0.00714 -0.16369 0.00000 -0.16379 -3.12582 D19 -1.20015 0.00318 0.17224 0.00000 0.17194 -1.02821 D20 1.10026 0.00218 0.14012 0.00000 0.14018 1.24045 D21 3.09786 0.00263 0.15764 0.00000 0.15788 -3.02745 D22 -3.12445 -0.00161 -0.01796 0.00000 -0.01774 3.14100 D23 -1.03014 -0.00183 -0.01624 0.00000 -0.01600 -1.04613 D24 1.07136 -0.00217 -0.02061 0.00000 -0.02035 1.05100 D25 1.02400 0.00004 0.00937 0.00000 0.00936 1.03336 D26 3.11832 -0.00019 0.01109 0.00000 0.01110 3.12942 D27 -1.06337 -0.00053 0.00672 0.00000 0.00674 -1.05663 D28 -1.05481 0.00210 0.04199 0.00000 0.04173 -1.01308 D29 1.03951 0.00188 0.04371 0.00000 0.04347 1.08297 D30 3.14100 0.00154 0.03934 0.00000 0.03911 -3.10307 D31 -0.04975 0.00234 -0.07518 0.00000 -0.07522 -0.12497 D32 3.08616 0.00216 -0.05301 0.00000 -0.05297 3.03319 D33 3.13518 -0.00022 0.02539 0.00000 0.02536 -3.12265 Item Value Threshold Converged? Maximum Force 0.023403 0.000450 NO RMS Force 0.005341 0.000300 NO Maximum Displacement 0.273498 0.001800 NO RMS Displacement 0.095940 0.001200 NO Predicted change in Energy=-7.607380D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.066730 -0.098045 0.165578 2 6 0 0.069390 -0.270286 1.681812 3 1 0 1.097898 -0.312852 2.060293 4 1 0 -0.454908 0.537215 2.192411 5 1 0 -0.405612 -1.228185 1.924260 6 6 0 -1.322448 0.131752 -0.436556 7 6 0 -1.341667 0.243541 -1.962179 8 1 0 -2.362515 0.406075 -2.324827 9 1 0 -0.724013 1.076959 -2.309487 10 1 0 -0.961751 -0.670150 -2.436768 11 1 0 -1.958673 -0.703152 -0.111621 12 1 0 -1.742873 1.040683 0.013052 13 8 0 1.023260 0.915183 -0.299224 14 6 0 0.923519 2.177446 0.136557 15 8 0 0.044319 2.662817 0.809871 16 1 0 1.792883 2.742752 -0.238938 17 1 0 0.515093 -0.992424 -0.279799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525988 0.000000 3 H 2.167810 1.096763 0.000000 4 H 2.187170 1.089797 1.775183 0.000000 5 H 2.143195 1.096348 1.765470 1.786329 0.000000 6 C 1.531400 2.566384 3.505710 2.797944 2.874625 7 C 2.574414 3.941290 4.737229 4.258310 4.259881 8 H 3.515321 4.735481 5.632105 4.905263 4.955302 9 H 2.851640 4.286610 4.934158 4.542117 4.831116 10 H 2.856095 4.264486 4.959171 4.810812 4.431620 11 H 2.131959 2.741681 3.769904 3.018010 2.613899 12 H 2.143508 2.790644 3.754096 2.581073 3.254035 13 O 1.468885 2.497941 2.661008 2.921658 3.402879 14 C 2.431623 3.018069 3.151627 2.969336 4.069495 15 O 2.835132 3.060066 3.395318 2.584343 4.072370 16 H 3.348637 3.967128 3.886667 3.978494 5.028036 17 H 1.095128 2.137300 2.505497 3.064722 2.400241 6 7 8 9 10 6 C 0.000000 7 C 1.529834 0.000000 8 H 2.173146 1.095474 0.000000 9 H 2.181607 1.093940 1.770596 0.000000 10 H 2.184948 1.097452 1.770009 1.767797 0.000000 11 H 1.098832 2.168292 2.508337 3.086065 2.530069 12 H 1.097752 2.167473 2.500473 2.536450 3.088482 13 O 2.476888 2.968064 3.978158 2.668388 3.320037 14 C 3.091551 3.643590 4.471486 3.147787 4.276101 15 O 3.134951 3.931681 4.551051 3.582690 4.760410 16 H 4.069602 4.363602 5.203684 3.660165 4.905748 17 H 2.159839 2.793845 3.797179 3.152358 2.633902 11 12 13 14 15 11 H 0.000000 12 H 1.761555 0.000000 13 O 3.397960 2.786532 0.000000 14 C 4.082459 2.901229 1.339089 0.000000 15 O 4.023788 2.541710 2.289681 1.209102 0.000000 16 H 5.095551 3.932189 1.983926 1.102888 2.040555 17 H 2.496294 3.052490 1.974229 3.223080 3.843149 16 17 16 H 0.000000 17 H 3.947906 0.000000 Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 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 -0.254560 0.764770 0.422632 2 6 0 0.619237 1.885871 -0.132572 3 1 0 1.420403 2.132536 0.574661 4 1 0 1.069860 1.625696 -1.090124 5 1 0 0.001171 2.783878 -0.249000 6 6 0 -1.303989 0.241882 -0.562494 7 6 0 -2.224859 -0.839111 0.006581 8 1 0 -2.948676 -1.166394 -0.747765 9 1 0 -1.657802 -1.716077 0.332283 10 1 0 -2.790211 -0.470485 0.871967 11 1 0 -1.896561 1.105943 -0.893682 12 1 0 -0.779965 -0.138177 -1.449068 13 8 0 0.524409 -0.335791 1.005380 14 6 0 1.406903 -1.002330 0.250336 15 8 0 1.590555 -0.901219 -0.940452 16 1 0 1.958101 -1.703017 0.899629 17 1 0 -0.752420 1.135697 1.324771 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2415697 2.1895542 1.7106818 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 323.4201411641 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 125 RedAO= T EigKep= 3.46D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/324310/Gau-24427.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 0.008879 -0.000533 0.003554 Ang= 1.10 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999686 -0.021803 0.002576 -0.012102 Ang= -2.87 deg. Keep R1 ints in memory in canonical form, NReq=32079007. 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) = -347.009817071 A.U. after 10 cycles NFock= 10 Conv=0.56D-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 0.000984673 -0.002763505 -0.005767558 2 6 0.003891069 -0.000450556 0.000044269 3 1 -0.000576117 0.000239701 -0.000582376 4 1 -0.001253183 0.000792933 0.000244393 5 1 -0.001314070 0.001191760 0.000512337 6 6 -0.001582141 0.003470839 0.003427161 7 6 0.000215008 -0.001879550 -0.000848312 8 1 0.000183860 0.000118333 0.000128065 9 1 -0.000010769 0.000499527 -0.000120562 10 1 0.000073404 0.000081917 0.000119166 11 1 0.000366465 -0.000212116 -0.000468615 12 1 -0.000011616 -0.001786449 -0.000832891 13 8 0.001458519 0.001453402 0.006290328 14 6 -0.001415118 0.002006166 -0.002104782 15 8 0.001358215 -0.001490696 0.000875505 16 1 -0.000337916 0.000048422 -0.000366147 17 1 -0.002030283 -0.001320128 -0.000549981 ------------------------------------------------------------------- Cartesian Forces: Max 0.006290328 RMS 0.001795217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003689237 RMS 0.000962489 Search for a local minimum. Step number 16 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 15 14 16 ITU= 0 -1 1 0 -1 0 1 1 1 1 -1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00028 0.00238 0.00245 0.00460 0.01086 Eigenvalues --- 0.03195 0.03502 0.03683 0.04330 0.05263 Eigenvalues --- 0.05348 0.05419 0.05560 0.05706 0.07735 Eigenvalues --- 0.08546 0.12410 0.14508 0.15503 0.15936 Eigenvalues --- 0.15998 0.16039 0.16103 0.17224 0.18190 Eigenvalues --- 0.20145 0.21351 0.22089 0.25964 0.28163 Eigenvalues --- 0.28798 0.31251 0.33881 0.34543 0.34636 Eigenvalues --- 0.34742 0.34797 0.34811 0.34813 0.34849 Eigenvalues --- 0.34917 0.35053 0.37638 0.53154 0.86441 RFO step: Lambda=-1.95604618D-03 EMin= 2.82210982D-04 Quartic linear search produced a step of -0.00134. Iteration 1 RMS(Cart)= 0.08490203 RMS(Int)= 0.01914849 Iteration 2 RMS(Cart)= 0.03479067 RMS(Int)= 0.00182592 Iteration 3 RMS(Cart)= 0.00192510 RMS(Int)= 0.00028465 Iteration 4 RMS(Cart)= 0.00000480 RMS(Int)= 0.00028463 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028463 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88370 0.00002 -0.00002 0.01198 0.01195 2.89565 R2 2.89393 0.00018 0.00001 -0.00350 -0.00350 2.89043 R3 2.77579 0.00060 0.00001 0.00050 0.00051 2.77630 R4 2.06949 0.00047 0.00000 0.00143 0.00144 2.07093 R5 2.07258 -0.00075 -0.00001 -0.00089 -0.00090 2.07168 R6 2.05942 0.00131 0.00001 0.00238 0.00239 2.06181 R7 2.07180 -0.00036 0.00000 -0.00275 -0.00275 2.06905 R8 2.89097 0.00063 0.00001 -0.00232 -0.00231 2.88865 R9 2.07649 -0.00019 0.00000 0.00036 0.00036 2.07685 R10 2.07445 -0.00181 0.00001 -0.00869 -0.00868 2.06577 R11 2.07015 -0.00020 0.00000 -0.00185 -0.00184 2.06830 R12 2.06725 0.00042 -0.00001 0.00596 0.00595 2.07319 R13 2.07388 -0.00009 0.00000 -0.00083 -0.00083 2.07306 R14 2.53051 0.00003 -0.00003 0.01212 0.01209 2.54260 R15 2.28487 -0.00110 -0.00001 0.00077 0.00076 2.28564 R16 2.08416 -0.00012 0.00001 -0.00495 -0.00494 2.07922 A1 1.99237 0.00036 -0.00001 -0.01688 -0.01749 1.97488 A2 1.97266 -0.00369 0.00001 -0.03269 -0.03311 1.93955 A3 1.88725 0.00126 -0.00002 0.02698 0.02726 1.91451 A4 1.94206 0.00224 0.00000 -0.00235 -0.00337 1.93869 A5 1.91138 -0.00167 -0.00001 -0.01151 -0.01140 1.89998 A6 1.73965 0.00165 0.00005 0.04647 0.04685 1.78650 A7 1.92719 -0.00023 0.00002 -0.00222 -0.00226 1.92494 A8 1.96174 -0.00086 -0.00001 -0.00702 -0.00702 1.95471 A9 1.89398 0.00088 -0.00002 0.01443 0.01438 1.90837 A10 1.89466 0.00055 0.00000 0.00436 0.00436 1.89901 A11 1.87137 0.00046 0.00001 0.01331 0.01322 1.88460 A12 1.91277 -0.00075 0.00000 -0.02220 -0.02217 1.89060 A13 1.99816 -0.00144 0.00003 -0.02274 -0.02291 1.97525 A14 1.87019 0.00019 -0.00002 -0.00903 -0.00946 1.86073 A15 1.88665 0.00108 0.00000 0.02799 0.02811 1.91476 A16 1.92106 -0.00004 -0.00001 -0.00895 -0.00936 1.91169 A17 1.92104 0.00050 0.00001 0.01497 0.01513 1.93617 A18 1.86111 -0.00021 -0.00001 -0.00101 -0.00091 1.86020 A19 1.93123 -0.00008 0.00001 -0.00369 -0.00369 1.92754 A20 1.94463 0.00001 0.00000 0.00216 0.00216 1.94678 A21 1.94558 -0.00005 0.00001 -0.00148 -0.00148 1.94410 A22 1.88390 -0.00010 0.00000 -0.00315 -0.00316 1.88075 A23 1.87860 0.00014 -0.00001 0.00426 0.00425 1.88285 A24 1.87709 0.00009 0.00000 0.00208 0.00208 1.87917 A25 2.09294 0.00001 0.00001 0.00713 0.00715 2.10008 A26 2.23164 -0.00104 0.00000 0.00073 -0.00030 2.23134 A27 1.88983 0.00050 -0.00001 -0.00101 -0.00205 1.88778 A28 2.16159 0.00055 0.00001 0.00152 0.00050 2.16209 D1 -3.02616 -0.00025 0.00004 0.13309 0.13283 -2.89332 D2 -0.90767 -0.00030 0.00005 0.13227 0.13201 -0.77565 D3 1.21064 -0.00119 0.00003 0.10973 0.10942 1.32005 D4 -0.78329 -0.00011 0.00002 0.08478 0.08512 -0.69816 D5 1.33521 -0.00017 0.00003 0.08396 0.08430 1.41951 D6 -2.82968 -0.00106 0.00002 0.06142 0.06170 -2.76797 D7 1.12519 0.00074 0.00007 0.13931 0.13942 1.26461 D8 -3.03950 0.00068 0.00008 0.13850 0.13860 -2.90090 D9 -0.92120 -0.00021 0.00007 0.11595 0.11600 -0.80520 D10 -3.09660 -0.00063 0.00000 -0.09992 -0.10008 3.08651 D11 -0.96107 -0.00147 -0.00002 -0.13287 -0.13285 -1.09392 D12 1.03882 -0.00110 -0.00004 -0.12487 -0.12495 0.91386 D13 0.92831 0.00222 0.00000 -0.03731 -0.03742 0.89089 D14 3.06383 0.00137 -0.00001 -0.07026 -0.07019 2.99364 D15 -1.21947 0.00174 -0.00004 -0.06225 -0.06229 -1.28176 D16 -0.97805 0.00001 -0.00005 -0.08516 -0.08525 -1.06330 D17 1.15748 -0.00084 -0.00006 -0.11811 -0.11802 1.03946 D18 -3.12582 -0.00047 -0.00008 -0.11011 -0.11012 3.04724 D19 -1.02821 0.00066 0.00009 -0.06167 -0.06186 -1.09007 D20 1.24045 -0.00006 0.00007 -0.11544 -0.11536 1.12508 D21 -3.02745 -0.00028 0.00008 -0.10559 -0.10523 -3.13269 D22 3.14100 -0.00048 -0.00001 -0.01838 -0.01831 3.12269 D23 -1.04613 -0.00066 -0.00001 -0.02341 -0.02334 -1.06947 D24 1.05100 -0.00057 -0.00001 -0.02030 -0.02023 1.03077 D25 1.03336 0.00030 0.00000 0.01588 0.01579 1.04916 D26 3.12942 0.00013 0.00001 0.01085 0.01077 3.14018 D27 -1.05663 0.00021 0.00000 0.01396 0.01387 -1.04276 D28 -1.01308 0.00028 0.00002 0.01351 0.01353 -0.99955 D29 1.08297 0.00011 0.00002 0.00848 0.00851 1.09148 D30 -3.10307 0.00020 0.00002 0.01159 0.01161 -3.09146 D31 -0.12497 0.00239 -0.00004 0.35443 0.35434 0.22937 D32 3.03319 0.00177 -0.00003 0.27171 0.27174 -2.97826 D33 -3.12265 -0.00071 0.00001 -0.09455 -0.09453 3.06600 Item Value Threshold Converged? Maximum Force 0.003689 0.000450 NO RMS Force 0.000962 0.000300 NO Maximum Displacement 0.501079 0.001800 NO RMS Displacement 0.105125 0.001200 NO Predicted change in Energy=-1.420796D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.064797 -0.151706 0.170905 2 6 0 0.052290 -0.262331 1.699168 3 1 0 1.073616 -0.202369 2.093050 4 1 0 -0.549316 0.522149 2.160778 5 1 0 -0.365385 -1.231997 1.989142 6 6 0 -1.318119 0.119249 -0.423777 7 6 0 -1.294537 0.305839 -1.940773 8 1 0 -2.306586 0.477455 -2.320550 9 1 0 -0.677839 1.165388 -2.231388 10 1 0 -0.890691 -0.579887 -2.446579 11 1 0 -1.944611 -0.747281 -0.169848 12 1 0 -1.768261 0.984853 0.069269 13 8 0 1.039373 0.851174 -0.279483 14 6 0 0.895839 2.142640 0.069581 15 8 0 0.162432 2.606545 0.912084 16 1 0 1.623550 2.735880 -0.504098 17 1 0 0.462083 -1.076271 -0.263046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532313 0.000000 3 H 2.171387 1.096287 0.000000 4 H 2.188791 1.091064 1.778601 0.000000 5 H 2.158256 1.094892 1.772471 1.772093 0.000000 6 C 1.529550 2.555489 3.486869 2.726410 2.925021 7 C 2.552709 3.922491 4.705119 4.174310 4.321168 8 H 3.496662 4.719079 5.600695 4.813760 5.026324 9 H 2.838532 4.245085 4.862008 4.440878 4.863945 10 H 2.819134 4.263481 4.960771 4.749605 4.514068 11 H 2.123333 2.777771 3.811473 2.998352 2.718482 12 H 2.159213 2.743437 3.685302 2.464616 3.250907 13 O 1.469155 2.475740 2.596158 2.930369 3.385204 14 C 2.442319 3.025065 3.102434 3.014560 4.082104 15 O 2.857767 2.976925 3.180399 2.531903 4.021573 16 H 3.350148 4.038875 3.959913 4.089439 5.090791 17 H 1.095888 2.163496 2.586284 3.074540 2.404435 6 7 8 9 10 6 C 0.000000 7 C 1.528610 0.000000 8 H 2.168668 1.094497 0.000000 9 H 2.184451 1.097087 1.770316 0.000000 10 H 2.182478 1.097014 1.771613 1.771327 0.000000 11 H 1.099020 2.160517 2.501304 3.084309 2.514413 12 H 1.093157 2.173878 2.501695 2.552379 3.089988 13 O 2.472712 2.916232 3.937138 2.618679 3.235643 14 C 3.039593 3.494726 4.329098 2.953971 4.115204 15 O 3.187978 3.943958 4.591187 3.558708 4.747950 16 H 3.937846 4.060095 4.883231 3.278165 4.592270 17 H 2.150400 2.794764 3.783241 3.193561 2.616144 11 12 13 14 15 11 H 0.000000 12 H 1.757431 0.000000 13 O 3.386922 2.832368 0.000000 14 C 4.059203 2.904807 1.345486 0.000000 15 O 4.105893 2.658533 2.295689 1.209506 0.000000 16 H 4.997590 3.859952 1.985908 1.100274 2.038912 17 H 2.430863 3.055012 2.012108 3.264993 3.877352 16 17 16 H 0.000000 17 H 3.992444 0.000000 Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 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 -0.266879 0.779516 0.451991 2 6 0 0.676624 1.853448 -0.099784 3 1 0 1.538621 1.980429 0.565559 4 1 0 1.037291 1.606102 -1.099364 5 1 0 0.146284 2.809894 -0.152102 6 6 0 -1.297558 0.300928 -0.571814 7 6 0 -2.189276 -0.824191 -0.046843 8 1 0 -2.920462 -1.118341 -0.806296 9 1 0 -1.603094 -1.713652 0.215548 10 1 0 -2.740764 -0.512730 0.848865 11 1 0 -1.916888 1.172729 -0.825270 12 1 0 -0.790531 0.000201 -1.492400 13 8 0 0.486753 -0.350899 1.011113 14 6 0 1.284802 -1.092392 0.221406 15 8 0 1.661299 -0.839576 -0.899861 16 1 0 1.613104 -1.972136 0.794880 17 1 0 -0.794252 1.167451 1.330827 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2585762 2.2317019 1.7294139 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 324.2587031435 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 125 RedAO= T EigKep= 3.40D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/324310/Gau-24427.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999784 -0.015174 0.009763 0.010360 Ang= -2.38 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=32079007. 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) = -347.008470686 A.U. after 14 cycles NFock= 14 Conv=0.87D-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 -0.000490755 0.005160297 0.008862769 2 6 0.001256525 -0.003607807 -0.000629872 3 1 -0.001154465 -0.000669190 -0.000021841 4 1 0.001268371 0.001225612 -0.000727708 5 1 -0.000269870 -0.001231617 0.000178437 6 6 0.000993527 -0.003060057 -0.001709092 7 6 -0.001338513 0.001405604 -0.001916434 8 1 -0.000355756 -0.000096755 -0.000852001 9 1 -0.001137444 -0.001426193 0.000158368 10 1 0.000084813 0.000247727 0.000007674 11 1 -0.000189109 0.000331222 0.000329424 12 1 0.000459031 0.001659295 0.000027945 13 8 -0.003957281 0.002797671 -0.004862273 14 6 0.004374874 -0.004688944 0.008242538 15 8 -0.002040587 -0.000862610 -0.005770604 16 1 0.000443701 0.000621768 -0.001230417 17 1 0.002052937 0.002193977 -0.000086914 ------------------------------------------------------------------- Cartesian Forces: Max 0.008862769 RMS 0.002661277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005662133 RMS 0.001544405 Search for a local minimum. Step number 17 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 14 17 16 DE= 1.35D-03 DEPred=-1.42D-03 R=-9.48D-01 Trust test=-9.48D-01 RLast= 6.71D-01 DXMaxT set to 9.02D-02 ITU= -1 0 -1 1 0 -1 0 1 1 1 1 -1 1 1 1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.70723. Iteration 1 RMS(Cart)= 0.07084630 RMS(Int)= 0.00604233 Iteration 2 RMS(Cart)= 0.00952578 RMS(Int)= 0.00015321 Iteration 3 RMS(Cart)= 0.00015717 RMS(Int)= 0.00005892 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00005892 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89565 -0.00090 -0.00845 0.00000 -0.00845 2.88720 R2 2.89043 0.00272 0.00247 0.00000 0.00247 2.89290 R3 2.77630 -0.00113 -0.00036 0.00000 -0.00036 2.77594 R4 2.07093 -0.00107 -0.00102 0.00000 -0.00102 2.06991 R5 2.07168 -0.00112 0.00064 0.00000 0.00064 2.07232 R6 2.06181 -0.00013 -0.00169 0.00000 -0.00169 2.06012 R7 2.06905 0.00124 0.00195 0.00000 0.00195 2.07099 R8 2.88865 0.00255 0.00164 0.00000 0.00164 2.89029 R9 2.07685 -0.00008 -0.00025 0.00000 -0.00025 2.07660 R10 2.06577 0.00114 0.00614 0.00000 0.00614 2.07191 R11 2.06830 0.00061 0.00130 0.00000 0.00130 2.06961 R12 2.07319 -0.00180 -0.00421 0.00000 -0.00421 2.06899 R13 2.07306 -0.00017 0.00059 0.00000 0.00059 2.07364 R14 2.54260 -0.00471 -0.00855 0.00000 -0.00855 2.53405 R15 2.28564 -0.00311 -0.00054 0.00000 -0.00054 2.28510 R16 2.07922 0.00127 0.00349 0.00000 0.00349 2.08271 A1 1.97488 0.00077 0.01237 0.00000 0.01250 1.98738 A2 1.93955 0.00161 0.02342 0.00000 0.02351 1.96306 A3 1.91451 -0.00147 -0.01928 0.00000 -0.01935 1.89516 A4 1.93869 -0.00028 0.00238 0.00000 0.00259 1.94128 A5 1.89998 0.00047 0.00806 0.00000 0.00804 1.90801 A6 1.78650 -0.00137 -0.03313 0.00000 -0.03320 1.75329 A7 1.92494 0.00068 0.00160 0.00000 0.00161 1.92654 A8 1.95471 -0.00124 0.00497 0.00000 0.00497 1.95968 A9 1.90837 0.00005 -0.01017 0.00000 -0.01016 1.89820 A10 1.89901 -0.00010 -0.00308 0.00000 -0.00308 1.89594 A11 1.88460 -0.00040 -0.00935 0.00000 -0.00933 1.87527 A12 1.89060 0.00105 0.01568 0.00000 0.01567 1.90627 A13 1.97525 0.00491 0.01620 0.00000 0.01624 1.99149 A14 1.86073 -0.00132 0.00669 0.00000 0.00677 1.86751 A15 1.91476 -0.00188 -0.01988 0.00000 -0.01991 1.89485 A16 1.91169 -0.00154 0.00662 0.00000 0.00671 1.91840 A17 1.93617 -0.00133 -0.01070 0.00000 -0.01073 1.92544 A18 1.86020 0.00095 0.00064 0.00000 0.00062 1.86082 A19 1.92754 0.00088 0.00261 0.00000 0.00261 1.93015 A20 1.94678 0.00032 -0.00152 0.00000 -0.00152 1.94526 A21 1.94410 -0.00014 0.00104 0.00000 0.00104 1.94515 A22 1.88075 -0.00048 0.00223 0.00000 0.00223 1.88298 A23 1.88285 -0.00041 -0.00301 0.00000 -0.00301 1.87984 A24 1.87917 -0.00023 -0.00147 0.00000 -0.00147 1.87770 A25 2.10008 -0.00057 -0.00505 0.00000 -0.00505 2.09503 A26 2.23134 -0.00023 0.00021 0.00000 0.00042 2.23177 A27 1.88778 -0.00011 0.00145 0.00000 0.00166 1.88944 A28 2.16209 0.00052 -0.00035 0.00000 -0.00014 2.16195 D1 -2.89332 -0.00077 -0.09394 0.00000 -0.09388 -2.98721 D2 -0.77565 -0.00128 -0.09336 0.00000 -0.09330 -0.86895 D3 1.32005 -0.00072 -0.07738 0.00000 -0.07731 1.24274 D4 -0.69816 0.00076 -0.06020 0.00000 -0.06027 -0.75843 D5 1.41951 0.00026 -0.05962 0.00000 -0.05968 1.35983 D6 -2.76797 0.00081 -0.04364 0.00000 -0.04369 -2.81167 D7 1.26461 -0.00084 -0.09860 0.00000 -0.09861 1.16600 D8 -2.90090 -0.00134 -0.09802 0.00000 -0.09803 -2.99893 D9 -0.80520 -0.00078 -0.08204 0.00000 -0.08204 -0.88724 D10 3.08651 0.00181 0.07078 0.00000 0.07081 -3.12587 D11 -1.09392 0.00195 0.09396 0.00000 0.09395 -0.99997 D12 0.91386 0.00142 0.08837 0.00000 0.08838 1.00224 D13 0.89089 -0.00073 0.02646 0.00000 0.02648 0.91737 D14 2.99364 -0.00059 0.04964 0.00000 0.04962 3.04327 D15 -1.28176 -0.00112 0.04405 0.00000 0.04405 -1.23771 D16 -1.06330 0.00079 0.06029 0.00000 0.06030 -1.00300 D17 1.03946 0.00092 0.08347 0.00000 0.08343 1.12289 D18 3.04724 0.00040 0.07788 0.00000 0.07787 3.12511 D19 -1.09007 -0.00242 0.04375 0.00000 0.04380 -1.04626 D20 1.12508 -0.00037 0.08159 0.00000 0.08159 1.20667 D21 -3.13269 -0.00069 0.07442 0.00000 0.07437 -3.05832 D22 3.12269 -0.00009 0.01295 0.00000 0.01293 3.13562 D23 -1.06947 0.00011 0.01651 0.00000 0.01649 -1.05298 D24 1.03077 -0.00007 0.01431 0.00000 0.01429 1.04506 D25 1.04916 -0.00051 -0.01117 0.00000 -0.01115 1.03800 D26 3.14018 -0.00032 -0.00761 0.00000 -0.00760 3.13259 D27 -1.04276 -0.00049 -0.00981 0.00000 -0.00979 -1.05255 D28 -0.99955 0.00007 -0.00957 0.00000 -0.00957 -1.00912 D29 1.09148 0.00027 -0.00602 0.00000 -0.00602 1.08546 D30 -3.09146 0.00009 -0.00821 0.00000 -0.00821 -3.09967 D31 0.22937 -0.00566 -0.25060 0.00000 -0.25059 -0.02122 D32 -2.97826 -0.00263 -0.19218 0.00000 -0.19219 3.11274 D33 3.06600 0.00344 0.06686 0.00000 0.06686 3.13286 Item Value Threshold Converged? Maximum Force 0.005662 0.000450 NO RMS Force 0.001544 0.000300 NO Maximum Displacement 0.350869 0.001800 NO RMS Displacement 0.074651 0.001200 NO Predicted change in Energy=-2.588242D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.066421 -0.113792 0.167036 2 6 0 0.064440 -0.267636 1.687109 3 1 0 1.091583 -0.280640 2.071026 4 1 0 -0.482566 0.534434 2.183028 5 1 0 -0.394301 -1.229358 1.943412 6 6 0 -1.321015 0.128437 -0.432860 7 6 0 -1.328178 0.261586 -1.956512 8 1 0 -2.346585 0.426853 -2.323897 9 1 0 -0.710511 1.102643 -2.287921 10 1 0 -0.941763 -0.644374 -2.440289 11 1 0 -1.954783 -0.715892 -0.127904 12 1 0 -1.749638 1.025325 0.029722 13 8 0 1.028834 0.895711 -0.293961 14 6 0 0.916232 2.167285 0.116650 15 8 0 0.073434 2.640936 0.842983 16 1 0 1.747521 2.745508 -0.318426 17 1 0 0.499509 -1.017695 -0.274764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527840 0.000000 3 H 2.168864 1.096624 0.000000 4 H 2.187649 1.090168 1.776186 0.000000 5 H 2.147618 1.095921 1.767541 1.782180 0.000000 6 C 1.530858 2.563324 3.501059 2.776815 2.889477 7 C 2.568126 3.936425 4.729727 4.233828 4.278370 8 H 3.509935 4.731124 5.624668 4.878372 4.976382 9 H 2.847833 4.275404 4.915428 4.512672 4.841735 10 H 2.845364 4.264949 4.961729 4.793277 4.456316 11 H 2.129502 2.751812 3.782206 3.011834 2.643691 12 H 2.148142 2.776610 3.734301 2.546208 3.253113 13 O 1.468964 2.491600 2.642140 2.924094 3.398098 14 C 2.434754 3.020055 3.137303 2.982073 4.073296 15 O 2.836455 3.028600 3.328712 2.557774 4.050789 16 H 3.352219 3.991738 3.911177 4.014899 5.050037 17 H 1.095350 2.144952 2.529136 3.068275 2.400833 6 7 8 9 10 6 C 0.000000 7 C 1.529476 0.000000 8 H 2.171835 1.095188 0.000000 9 H 2.182439 1.094861 1.770515 0.000000 10 H 2.184225 1.097324 1.770480 1.768830 0.000000 11 H 1.098887 2.166080 2.506344 3.085604 2.525559 12 H 1.096407 2.169344 2.500808 2.541108 3.088933 13 O 2.475842 2.953253 3.966601 2.654057 3.295730 14 C 3.076383 3.600982 4.430728 3.092203 4.230308 15 O 3.144028 3.932302 4.559362 3.575398 4.754341 16 H 4.034609 4.279384 5.114663 3.552441 4.819320 17 H 2.157063 2.793793 3.792877 3.164298 2.627952 11 12 13 14 15 11 H 0.000000 12 H 1.760331 0.000000 13 O 3.395116 2.800264 0.000000 14 C 4.076180 2.901464 1.340962 0.000000 15 O 4.040368 2.568109 2.291558 1.209220 0.000000 16 H 5.071947 3.912845 1.984656 1.102123 2.040189 17 H 2.477136 3.053736 1.985365 3.235886 3.849217 16 17 16 H 0.000000 17 H 3.964989 0.000000 Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 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 -0.256385 0.768087 0.432697 2 6 0 0.640508 1.874685 -0.119860 3 1 0 1.461101 2.084712 0.576631 4 1 0 1.064861 1.616830 -1.090377 5 1 0 0.049042 2.792172 -0.216964 6 6 0 -1.300992 0.261298 -0.565044 7 6 0 -2.216050 -0.831515 -0.010314 8 1 0 -2.942378 -1.146505 -0.767060 9 1 0 -1.645440 -1.714254 0.296112 10 1 0 -2.777037 -0.479282 0.864526 11 1 0 -1.899402 1.130069 -0.872769 12 1 0 -0.782174 -0.095820 -1.462487 13 8 0 0.512761 -0.343347 1.008009 14 6 0 1.370391 -1.033394 0.242186 15 8 0 1.606029 -0.878121 -0.933646 16 1 0 1.859205 -1.794982 0.871248 17 1 0 -0.762940 1.143835 1.328246 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2470038 2.2025594 1.7187100 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 323.7183955967 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 125 RedAO= T EigKep= 3.42D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/324310/Gau-24427.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.005531 0.002693 0.003829 Ang= -0.83 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999907 0.009660 -0.007076 -0.006570 Ang= 1.57 deg. Keep R1 ints in memory in canonical form, NReq=32079007. 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) = -347.010108093 A.U. after 11 cycles NFock= 11 Conv=0.30D-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 0.000580353 -0.000445492 -0.001379775 2 6 0.003079406 -0.001280184 -0.000157101 3 1 -0.000721817 -0.000047104 -0.000437929 4 1 -0.000472064 0.000862870 -0.000116749 5 1 -0.001011213 0.000462501 0.000353059 6 6 -0.000848632 0.001595195 0.002037613 7 6 -0.000199953 -0.000921362 -0.001176017 8 1 0.000022294 0.000044317 -0.000151494 9 1 -0.000333735 -0.000059470 -0.000004905 10 1 0.000072320 0.000122469 0.000081189 11 1 0.000235051 -0.000067247 -0.000242501 12 1 0.000148315 -0.000797801 -0.000622253 13 8 -0.000014048 0.002337232 0.003035321 14 6 -0.000250996 -0.000538798 0.000990558 15 8 0.000617933 -0.001121036 -0.001204228 16 1 -0.000062751 0.000073447 -0.000604258 17 1 -0.000840464 -0.000219536 -0.000400531 ------------------------------------------------------------------- Cartesian Forces: Max 0.003079406 RMS 0.000970660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002062170 RMS 0.000615753 Search for a local minimum. Step number 18 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 15 14 17 16 18 ITU= 0 -1 0 -1 1 0 -1 0 1 1 1 1 -1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00113 0.00237 0.00244 0.00428 0.01994 Eigenvalues --- 0.03229 0.03249 0.04019 0.04374 0.05257 Eigenvalues --- 0.05317 0.05392 0.05461 0.05607 0.07698 Eigenvalues --- 0.08474 0.12348 0.14369 0.15457 0.15928 Eigenvalues --- 0.16008 0.16035 0.16118 0.17196 0.17713 Eigenvalues --- 0.20593 0.21354 0.22081 0.25749 0.28311 Eigenvalues --- 0.28723 0.30855 0.33755 0.34384 0.34600 Eigenvalues --- 0.34673 0.34807 0.34812 0.34840 0.34852 Eigenvalues --- 0.34892 0.34957 0.37375 0.52541 0.86241 RFO step: Lambda=-9.02593192D-04 EMin= 1.13491385D-03 Quartic linear search produced a step of 0.00162. Iteration 1 RMS(Cart)= 0.07395305 RMS(Int)= 0.00402473 Iteration 2 RMS(Cart)= 0.00436505 RMS(Int)= 0.00003784 Iteration 3 RMS(Cart)= 0.00001723 RMS(Int)= 0.00003583 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003583 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88720 -0.00035 0.00001 -0.00322 -0.00321 2.88399 R2 2.89290 0.00083 0.00000 0.00286 0.00286 2.89576 R3 2.77594 0.00001 0.00000 -0.00056 -0.00056 2.77538 R4 2.06991 0.00001 0.00000 0.00132 0.00132 2.07124 R5 2.07232 -0.00083 0.00000 -0.00466 -0.00466 2.06766 R6 2.06012 0.00082 0.00000 0.00560 0.00560 2.06572 R7 2.07099 0.00010 0.00000 -0.00002 -0.00002 2.07097 R8 2.89029 0.00118 0.00000 0.00508 0.00508 2.89537 R9 2.07660 -0.00015 0.00000 -0.00077 -0.00077 2.07583 R10 2.07191 -0.00097 0.00000 -0.00664 -0.00664 2.06527 R11 2.06961 0.00004 0.00000 -0.00010 -0.00010 2.06950 R12 2.06899 -0.00023 0.00000 0.00002 0.00002 2.06901 R13 2.07364 -0.00011 0.00000 -0.00044 -0.00044 2.07320 R14 2.53405 -0.00179 0.00001 -0.00689 -0.00689 2.52716 R15 2.28510 -0.00160 0.00000 -0.00219 -0.00219 2.28290 R16 2.08271 0.00023 0.00000 0.00381 0.00380 2.08651 A1 1.98738 0.00043 -0.00001 0.00439 0.00441 1.99178 A2 1.96306 -0.00206 -0.00002 -0.02595 -0.02592 1.93714 A3 1.89516 0.00047 0.00001 0.00947 0.00955 1.90472 A4 1.94128 0.00142 0.00000 0.01472 0.01471 1.95599 A5 1.90801 -0.00101 -0.00001 -0.01669 -0.01674 1.89127 A6 1.75329 0.00076 0.00002 0.01500 0.01514 1.76843 A7 1.92654 0.00001 0.00000 0.00124 0.00120 1.92774 A8 1.95968 -0.00102 0.00000 -0.01534 -0.01535 1.94433 A9 1.89820 0.00061 0.00001 0.00922 0.00918 1.90738 A10 1.89594 0.00040 0.00000 0.00579 0.00578 1.90171 A11 1.87527 0.00021 0.00001 0.01129 0.01122 1.88649 A12 1.90627 -0.00017 -0.00001 -0.01125 -0.01127 1.89500 A13 1.99149 0.00032 -0.00001 -0.00100 -0.00109 1.99040 A14 1.86751 -0.00027 0.00000 -0.00899 -0.00906 1.85845 A15 1.89485 0.00026 0.00001 0.01169 0.01168 1.90653 A16 1.91840 -0.00046 0.00000 -0.01044 -0.01050 1.90789 A17 1.92544 0.00001 0.00001 0.00588 0.00584 1.93128 A18 1.86082 0.00012 0.00000 0.00288 0.00294 1.86376 A19 1.93015 0.00020 0.00000 0.00013 0.00012 1.93027 A20 1.94526 0.00009 0.00000 0.00156 0.00157 1.94683 A21 1.94515 -0.00008 0.00000 -0.00002 -0.00002 1.94513 A22 1.88298 -0.00020 0.00000 -0.00287 -0.00287 1.88011 A23 1.87984 -0.00002 0.00000 0.00091 0.00091 1.88075 A24 1.87770 0.00000 0.00000 0.00018 0.00018 1.87788 A25 2.09503 -0.00027 0.00000 0.00414 0.00415 2.09918 A26 2.23177 -0.00084 0.00000 -0.00536 -0.00537 2.22640 A27 1.88944 0.00021 0.00000 0.00198 0.00196 1.89141 A28 2.16195 0.00063 0.00000 0.00345 0.00343 2.16538 D1 -2.98721 -0.00040 0.00006 -0.13512 -0.13506 -3.12227 D2 -0.86895 -0.00058 0.00006 -0.13735 -0.13730 -1.00625 D3 1.24274 -0.00103 0.00005 -0.15505 -0.15503 1.08771 D4 -0.75843 0.00014 0.00004 -0.13362 -0.13353 -0.89196 D5 1.35983 -0.00005 0.00004 -0.13584 -0.13577 1.22405 D6 -2.81167 -0.00050 0.00003 -0.15354 -0.15350 -2.96517 D7 1.16600 0.00026 0.00007 -0.12358 -0.12351 1.04249 D8 -2.99893 0.00007 0.00007 -0.12580 -0.12575 -3.12468 D9 -0.88724 -0.00038 0.00005 -0.14351 -0.14348 -1.03071 D10 -3.12587 0.00007 -0.00005 0.08212 0.08207 -3.04379 D11 -0.99997 -0.00049 -0.00006 0.06182 0.06177 -0.93820 D12 1.00224 -0.00036 -0.00006 0.06632 0.06623 1.06848 D13 0.91737 0.00132 -0.00002 0.10145 0.10141 1.01878 D14 3.04327 0.00076 -0.00003 0.08115 0.08111 3.12437 D15 -1.23771 0.00089 -0.00003 0.08565 0.08557 -1.15214 D16 -1.00300 0.00024 -0.00004 0.08506 0.08505 -0.91795 D17 1.12289 -0.00032 -0.00006 0.06476 0.06475 1.18765 D18 3.12511 -0.00020 -0.00005 0.06926 0.06921 -3.08886 D19 -1.04626 -0.00027 -0.00003 -0.07888 -0.07892 -1.12518 D20 1.20667 -0.00020 -0.00005 -0.08209 -0.08225 1.12442 D21 -3.05832 -0.00041 -0.00005 -0.08760 -0.08752 3.13735 D22 3.13562 -0.00037 -0.00001 -0.02830 -0.02829 3.10732 D23 -1.05298 -0.00043 -0.00001 -0.03079 -0.03079 -1.08378 D24 1.04506 -0.00043 -0.00001 -0.02951 -0.02951 1.01556 D25 1.03800 0.00008 0.00001 -0.00842 -0.00844 1.02957 D26 3.13259 0.00002 0.00001 -0.01092 -0.01094 3.12165 D27 -1.05255 0.00003 0.00001 -0.00964 -0.00965 -1.06220 D28 -1.00912 0.00021 0.00001 -0.00916 -0.00914 -1.01826 D29 1.08546 0.00014 0.00000 -0.01166 -0.01164 1.07382 D30 -3.09967 0.00015 0.00001 -0.01037 -0.01036 -3.11003 D31 -0.02122 -0.00005 0.00017 0.03250 0.03268 0.01145 D32 3.11274 0.00042 0.00013 0.04256 0.04268 -3.12777 D33 3.13286 0.00054 -0.00004 0.01148 0.01144 -3.13888 Item Value Threshold Converged? Maximum Force 0.002062 0.000450 NO RMS Force 0.000616 0.000300 NO Maximum Displacement 0.327652 0.001800 NO RMS Displacement 0.073304 0.001200 NO Predicted change in Energy=-5.672932D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.080215 -0.097011 0.161213 2 6 0 0.084345 -0.293304 1.674670 3 1 0 1.104341 -0.454026 2.036556 4 1 0 -0.343400 0.570574 2.190113 5 1 0 -0.509545 -1.179289 1.926353 6 6 0 -1.308317 0.162322 -0.432832 7 6 0 -1.330719 0.224323 -1.963576 8 1 0 -2.352115 0.376677 -2.328067 9 1 0 -0.715666 1.047422 -2.341682 10 1 0 -0.951755 -0.704252 -2.408255 11 1 0 -1.951340 -0.660946 -0.093107 12 1 0 -1.717780 1.080304 -0.003803 13 8 0 1.051988 0.928946 -0.238859 14 6 0 0.891727 2.198001 0.151308 15 8 0 0.008726 2.650746 0.840323 16 1 0 1.718327 2.797995 -0.268042 17 1 0 0.499603 -0.989151 -0.317880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526139 0.000000 3 H 2.166381 1.094160 0.000000 4 H 2.177512 1.093130 1.780264 0.000000 5 H 2.152873 1.095910 1.772789 1.777412 0.000000 6 C 1.532372 2.566839 3.506947 2.824460 2.829082 7 C 2.570743 3.937915 4.731885 4.283436 4.216159 8 H 3.512425 4.733615 5.629129 4.948382 4.890417 9 H 2.864898 4.309135 4.973504 4.571995 4.818387 10 H 2.834761 4.232335 4.903722 4.810433 4.382926 11 H 2.123657 2.721067 3.730344 3.052082 2.534890 12 H 2.155479 2.819880 3.805470 2.638562 3.207973 13 O 1.468669 2.468162 2.663243 2.824083 3.401644 14 C 2.434283 3.029703 3.260769 2.886310 4.064534 15 O 2.831338 3.060929 3.502993 2.504604 4.014627 16 H 3.353913 4.000020 4.032839 3.905721 5.059404 17 H 1.096051 2.151022 2.489063 3.071388 2.468018 6 7 8 9 10 6 C 0.000000 7 C 1.532163 0.000000 8 H 2.174254 1.095133 0.000000 9 H 2.185943 1.094872 1.768629 0.000000 10 H 2.186409 1.097089 1.770833 1.768765 0.000000 11 H 1.098482 2.160446 2.496463 3.082450 2.522094 12 H 1.092893 2.173300 2.509915 2.543815 3.090765 13 O 2.489252 3.024638 4.032085 2.749638 3.374700 14 C 3.053752 3.647932 4.470686 3.181595 4.286358 15 O 3.089948 3.942524 4.558909 3.636008 4.767787 16 H 4.016777 4.335355 5.164783 3.645383 4.896487 17 H 2.146550 2.744251 3.746817 3.117737 2.560718 11 12 13 14 15 11 H 0.000000 12 H 1.759112 0.000000 13 O 3.401321 2.783843 0.000000 14 C 4.039350 2.843033 1.337317 0.000000 15 O 3.959856 2.481867 2.284213 1.208061 0.000000 16 H 5.045922 3.850600 1.984491 1.104135 2.042766 17 H 2.483015 3.049274 1.997616 3.245279 3.851135 16 17 16 H 0.000000 17 H 3.978724 0.000000 Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 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 -0.258154 0.765250 0.419157 2 6 0 0.613943 1.885074 -0.141682 3 1 0 1.331773 2.224164 0.611261 4 1 0 1.159513 1.558493 -1.030856 5 1 0 -0.020615 2.735957 -0.414359 6 6 0 -1.279256 0.207574 -0.578096 7 6 0 -2.243106 -0.819907 0.024233 8 1 0 -2.967781 -1.154218 -0.725700 9 1 0 -1.710973 -1.703788 0.390748 10 1 0 -2.804367 -0.397562 0.866976 11 1 0 -1.851765 1.067449 -0.951608 12 1 0 -0.750641 -0.216177 -1.435661 13 8 0 0.565445 -0.294095 1.016201 14 6 0 1.392373 -1.016252 0.252595 15 8 0 1.579657 -0.908798 -0.936013 16 1 0 1.899096 -1.758551 0.893952 17 1 0 -0.799851 1.136942 1.296504 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2425034 2.1876519 1.7150153 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 323.6116602018 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 125 RedAO= T EigKep= 3.45D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/324310/Gau-24427.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999897 0.013940 -0.002320 -0.002614 Ang= 1.65 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=32079007. 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) = -347.010343293 A.U. after 13 cycles NFock= 13 Conv=0.35D-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 -0.000385155 0.000101079 -0.000060584 2 6 -0.001230500 0.000218907 0.000568595 3 1 0.000461538 0.000026961 0.000295782 4 1 0.000473980 -0.000618265 -0.000513033 5 1 0.000251384 -0.000201239 0.000077223 6 6 0.000026255 -0.000826872 -0.000088575 7 6 0.000267317 0.000408401 0.000139932 8 1 -0.000025239 0.000019690 -0.000118389 9 1 0.000154621 0.000189397 -0.000011612 10 1 0.000006249 -0.000037543 0.000171513 11 1 -0.000074918 -0.000085591 0.000040330 12 1 -0.000380332 0.000346868 0.000226414 13 8 0.000532905 -0.001503121 -0.001987479 14 6 0.000313865 0.000286221 -0.000359029 15 8 -0.000386615 0.001725596 0.000595757 16 1 -0.000566659 -0.000625020 0.000604768 17 1 0.000561303 0.000574530 0.000418388 ------------------------------------------------------------------- Cartesian Forces: Max 0.001987479 RMS 0.000575613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002115412 RMS 0.000544991 Search for a local minimum. Step number 19 out of a maximum of 87 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 15 16 18 19 DE= -2.35D-04 DEPred=-5.67D-04 R= 4.15D-01 Trust test= 4.15D-01 RLast= 5.08D-01 DXMaxT set to 9.02D-02 ITU= 0 0 -1 0 -1 1 0 -1 0 1 1 1 1 -1 1 1 1 0 0 Eigenvalues --- 0.00143 0.00232 0.00241 0.00602 0.01909 Eigenvalues --- 0.03129 0.03259 0.04033 0.04418 0.05020 Eigenvalues --- 0.05358 0.05402 0.05440 0.05613 0.07687 Eigenvalues --- 0.08454 0.12281 0.14085 0.15381 0.15893 Eigenvalues --- 0.16005 0.16030 0.16080 0.17032 0.17323 Eigenvalues --- 0.20868 0.21619 0.22194 0.25752 0.28186 Eigenvalues --- 0.28638 0.30907 0.33884 0.34430 0.34637 Eigenvalues --- 0.34688 0.34806 0.34812 0.34845 0.34854 Eigenvalues --- 0.34908 0.35106 0.36251 0.54018 0.86333 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 RFO step: Lambda=-4.59886566D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.69651 0.30349 Iteration 1 RMS(Cart)= 0.02853176 RMS(Int)= 0.00033676 Iteration 2 RMS(Cart)= 0.00047752 RMS(Int)= 0.00000971 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000971 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88399 0.00050 0.00098 0.00073 0.00170 2.88569 R2 2.89576 -0.00011 -0.00087 0.00077 -0.00010 2.89566 R3 2.77538 0.00016 0.00017 -0.00058 -0.00041 2.77497 R4 2.07124 -0.00044 -0.00040 -0.00062 -0.00102 2.07021 R5 2.06766 0.00052 0.00141 0.00030 0.00171 2.06938 R6 2.06572 -0.00092 -0.00170 -0.00080 -0.00249 2.06322 R7 2.07097 0.00005 0.00001 0.00003 0.00004 2.07101 R8 2.89537 -0.00015 -0.00154 0.00103 -0.00051 2.89485 R9 2.07583 0.00012 0.00023 -0.00001 0.00022 2.07605 R10 2.06527 0.00053 0.00202 -0.00035 0.00167 2.06694 R11 2.06950 0.00006 0.00003 0.00007 0.00010 2.06960 R12 2.06901 0.00024 -0.00001 0.00042 0.00042 2.06942 R13 2.07320 -0.00004 0.00013 -0.00024 -0.00010 2.07310 R14 2.52716 0.00162 0.00209 0.00153 0.00362 2.53078 R15 2.28290 0.00126 0.00067 0.00088 0.00155 2.28445 R16 2.08651 -0.00099 -0.00115 -0.00142 -0.00258 2.08394 A1 1.99178 -0.00011 -0.00134 0.00181 0.00046 1.99225 A2 1.93714 0.00090 0.00787 -0.00275 0.00511 1.94224 A3 1.90472 -0.00029 -0.00290 0.00014 -0.00277 1.90194 A4 1.95599 -0.00046 -0.00446 0.00282 -0.00165 1.95434 A5 1.89127 0.00049 0.00508 -0.00064 0.00445 1.89572 A6 1.76843 -0.00060 -0.00460 -0.00183 -0.00646 1.76198 A7 1.92774 0.00013 -0.00036 0.00044 0.00009 1.92783 A8 1.94433 -0.00018 0.00466 -0.00403 0.00064 1.94496 A9 1.90738 0.00017 -0.00279 0.00311 0.00034 1.90772 A10 1.90171 -0.00007 -0.00175 -0.00028 -0.00202 1.89969 A11 1.88649 -0.00017 -0.00341 0.00182 -0.00156 1.88493 A12 1.89500 0.00013 0.00342 -0.00093 0.00249 1.89749 A13 1.99040 -0.00101 0.00033 -0.00363 -0.00328 1.98712 A14 1.85845 0.00027 0.00275 -0.00030 0.00247 1.86092 A15 1.90653 0.00043 -0.00354 0.00385 0.00030 1.90683 A16 1.90789 0.00051 0.00319 -0.00009 0.00312 1.91101 A17 1.93128 0.00005 -0.00177 0.00040 -0.00136 1.92992 A18 1.86376 -0.00020 -0.00089 -0.00006 -0.00097 1.86279 A19 1.93027 0.00023 -0.00004 0.00129 0.00125 1.93153 A20 1.94683 -0.00010 -0.00048 -0.00030 -0.00078 1.94605 A21 1.94513 -0.00026 0.00001 -0.00142 -0.00141 1.94371 A22 1.88011 -0.00003 0.00087 -0.00046 0.00041 1.88052 A23 1.88075 0.00003 -0.00028 0.00053 0.00026 1.88101 A24 1.87788 0.00014 -0.00005 0.00039 0.00033 1.87821 A25 2.09918 0.00176 -0.00126 0.00426 0.00300 2.10218 A26 2.22640 0.00212 0.00163 0.00392 0.00555 2.23195 A27 1.89141 -0.00111 -0.00060 -0.00279 -0.00338 1.88802 A28 2.16538 -0.00101 -0.00104 -0.00113 -0.00217 2.16321 D1 -3.12227 0.00019 0.04099 -0.02909 0.01189 -3.11037 D2 -1.00625 0.00006 0.04167 -0.03185 0.00982 -0.99643 D3 1.08771 0.00021 0.04705 -0.03351 0.01354 1.10126 D4 -0.89196 0.00025 0.04053 -0.02607 0.01444 -0.87752 D5 1.22405 0.00012 0.04121 -0.02883 0.01237 1.23642 D6 -2.96517 0.00027 0.04659 -0.03049 0.01610 -2.94908 D7 1.04249 -0.00015 0.03748 -0.02959 0.00789 1.05038 D8 -3.12468 -0.00029 0.03816 -0.03236 0.00581 -3.11887 D9 -1.03071 -0.00013 0.04354 -0.03402 0.00954 -1.02118 D10 -3.04379 -0.00010 -0.02491 -0.01992 -0.04483 -3.08863 D11 -0.93820 0.00011 -0.01875 -0.02245 -0.04121 -0.97941 D12 1.06848 0.00022 -0.02010 -0.02081 -0.04090 1.02757 D13 1.01878 -0.00086 -0.03078 -0.02011 -0.05088 0.96790 D14 3.12437 -0.00065 -0.02462 -0.02264 -0.04726 3.07712 D15 -1.15214 -0.00053 -0.02597 -0.02099 -0.04695 -1.19909 D16 -0.91795 -0.00019 -0.02581 -0.01900 -0.04482 -0.96277 D17 1.18765 0.00002 -0.01965 -0.02153 -0.04120 1.14645 D18 -3.08886 0.00014 -0.02101 -0.01989 -0.04089 -3.12975 D19 -1.12518 -0.00016 0.02395 -0.00093 0.02302 -1.10216 D20 1.12442 0.00006 0.02496 0.00156 0.02655 1.15097 D21 3.13735 0.00012 0.02656 0.00098 0.02752 -3.11832 D22 3.10732 0.00006 0.00859 -0.00962 -0.00104 3.10629 D23 -1.08378 0.00011 0.00935 -0.00953 -0.00019 -1.08397 D24 1.01556 0.00004 0.00896 -0.01022 -0.00127 1.01429 D25 1.02957 0.00001 0.00256 -0.00681 -0.00425 1.02532 D26 3.12165 0.00006 0.00332 -0.00673 -0.00340 3.11825 D27 -1.06220 -0.00001 0.00293 -0.00742 -0.00448 -1.06668 D28 -1.01826 -0.00008 0.00278 -0.00692 -0.00414 -1.02241 D29 1.07382 -0.00003 0.00353 -0.00683 -0.00330 1.07052 D30 -3.11003 -0.00010 0.00314 -0.00752 -0.00438 -3.11441 D31 0.01145 -0.00026 -0.00992 -0.00711 -0.01703 -0.00558 D32 -3.12777 -0.00041 -0.01295 -0.00446 -0.01741 3.13801 D33 -3.13888 -0.00018 -0.00347 0.00304 -0.00043 -3.13931 Item Value Threshold Converged? Maximum Force 0.002115 0.000450 NO RMS Force 0.000545 0.000300 NO Maximum Displacement 0.081515 0.001800 NO RMS Displacement 0.028631 0.001200 NO Predicted change in Energy=-8.790072D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.072669 -0.106055 0.164970 2 6 0 0.079789 -0.283112 1.681693 3 1 0 1.102916 -0.423922 2.045775 4 1 0 -0.358400 0.580256 2.186306 5 1 0 -0.499176 -1.175602 1.944986 6 6 0 -1.317297 0.141140 -0.430758 7 6 0 -1.326806 0.244581 -1.959123 8 1 0 -2.347405 0.385043 -2.330713 9 1 0 -0.725218 1.090557 -2.307896 10 1 0 -0.923289 -0.663614 -2.423712 11 1 0 -1.948325 -0.701426 -0.116417 12 1 0 -1.747237 1.041136 0.018131 13 8 0 1.040796 0.914209 -0.257094 14 6 0 0.898688 2.187334 0.133421 15 8 0 0.027814 2.658149 0.827180 16 1 0 1.730853 2.772599 -0.292105 17 1 0 0.498262 -1.001945 -0.300211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527039 0.000000 3 H 2.167920 1.095068 0.000000 4 H 2.177761 1.091809 1.778642 0.000000 5 H 2.153926 1.095930 1.772536 1.777946 0.000000 6 C 1.532320 2.567935 3.508553 2.821583 2.836775 7 C 2.567733 3.938593 4.731771 4.270255 4.236032 8 H 3.510893 4.736782 5.631411 4.939403 4.912551 9 H 2.860695 4.295559 4.958848 4.537931 4.824270 10 H 2.829148 4.243265 4.913173 4.808178 4.418996 11 H 2.125574 2.742523 3.749954 3.077841 2.564031 12 H 2.156309 2.803408 3.792243 2.615772 3.191294 13 O 1.468451 2.473057 2.664144 2.835397 3.404113 14 C 2.437814 3.028340 3.243064 2.894357 4.067571 15 O 2.842774 3.063317 3.484248 2.512772 4.028010 16 H 3.353378 3.994905 4.009705 3.913293 5.056274 17 H 1.095510 2.149369 2.490657 3.069202 2.462915 6 7 8 9 10 6 C 0.000000 7 C 1.531891 0.000000 8 H 2.174957 1.095185 0.000000 9 H 2.185314 1.095092 1.769113 0.000000 10 H 2.185116 1.097035 1.770998 1.769113 0.000000 11 H 1.098601 2.162587 2.498557 3.083792 2.525023 12 H 1.093775 2.172740 2.511519 2.541135 3.089929 13 O 2.487649 2.991797 4.007470 2.712138 3.322858 14 C 3.068517 3.620202 4.456156 3.130499 4.241041 15 O 3.118825 3.927314 4.558615 3.585123 4.744155 16 H 4.029271 4.303384 5.146702 3.595131 4.836918 17 H 2.149405 2.763456 3.760916 3.147423 2.577698 11 12 13 14 15 11 H 0.000000 12 H 1.759279 0.000000 13 O 3.400723 2.804459 0.000000 14 C 4.063599 2.885824 1.339232 0.000000 15 O 4.010268 2.533792 2.289784 1.208880 0.000000 16 H 5.063207 3.897605 1.982679 1.102772 2.041137 17 H 2.471817 3.052506 1.991947 3.243436 3.858578 16 17 16 H 0.000000 17 H 3.970709 0.000000 Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 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 -0.261328 0.771074 0.421017 2 6 0 0.620072 1.885777 -0.137929 3 1 0 1.353629 2.204995 0.609846 4 1 0 1.149911 1.563009 -1.036338 5 1 0 -0.004962 2.750087 -0.389648 6 6 0 -1.293248 0.229437 -0.573858 7 6 0 -2.222071 -0.836562 0.015741 8 1 0 -2.959193 -1.160423 -0.726684 9 1 0 -1.663428 -1.721117 0.339325 10 1 0 -2.769298 -0.452943 0.885720 11 1 0 -1.888660 1.089822 -0.908741 12 1 0 -0.775204 -0.157463 -1.456061 13 8 0 0.547716 -0.302197 1.012526 14 6 0 1.385856 -1.018093 0.251896 15 8 0 1.587726 -0.909253 -0.935030 16 1 0 1.888060 -1.758579 0.896550 17 1 0 -0.790082 1.144415 1.304859 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2290153 2.1985911 1.7153902 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 323.5270462167 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 125 RedAO= T EigKep= 3.46D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/324310/Gau-24427.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003127 0.000333 -0.000453 Ang= -0.36 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=32079007. 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) = -347.010433367 A.U. after 12 cycles NFock= 12 Conv=0.43D-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 -0.000033727 -0.000092982 0.000153269 2 6 -0.000084659 -0.000068392 0.000046529 3 1 -0.000006545 0.000019338 -0.000020277 4 1 -0.000001976 0.000003925 -0.000099618 5 1 0.000045426 -0.000059275 -0.000032452 6 6 0.000268750 -0.000078127 0.000158032 7 6 0.000017965 0.000191154 -0.000070454 8 1 -0.000012058 -0.000007627 -0.000038057 9 1 -0.000063038 -0.000073640 0.000054725 10 1 0.000008561 -0.000010748 0.000034124 11 1 0.000083205 -0.000098134 0.000024694 12 1 -0.000041188 0.000281135 0.000068269 13 8 0.000065701 0.000261451 -0.000050872 14 6 -0.000517373 0.000043073 0.000027930 15 8 0.000363517 -0.000268347 -0.000427159 16 1 -0.000044886 -0.000086717 0.000146686 17 1 -0.000047675 0.000043915 0.000024631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000517373 RMS 0.000146583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000615255 RMS 0.000143077 Search for a local minimum. Step number 20 out of a maximum of 87 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 15 14 16 18 19 20 DE= -9.01D-05 DEPred=-8.79D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 1.5174D-01 4.4436D-01 Trust test= 1.02D+00 RLast= 1.48D-01 DXMaxT set to 1.52D-01 ITU= 1 0 0 -1 0 -1 1 0 -1 0 1 1 1 1 -1 1 1 1 0 0 Eigenvalues --- 0.00131 0.00208 0.00240 0.00708 0.02079 Eigenvalues --- 0.03196 0.03265 0.03964 0.04386 0.05266 Eigenvalues --- 0.05375 0.05392 0.05438 0.05702 0.07700 Eigenvalues --- 0.08438 0.12288 0.14545 0.15329 0.15908 Eigenvalues --- 0.16002 0.16052 0.16080 0.17178 0.18022 Eigenvalues --- 0.20865 0.21333 0.22277 0.25731 0.28349 Eigenvalues --- 0.28882 0.31072 0.34176 0.34389 0.34618 Eigenvalues --- 0.34663 0.34804 0.34812 0.34853 0.34870 Eigenvalues --- 0.34903 0.35005 0.37117 0.54616 0.88020 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 RFO step: Lambda=-5.56447521D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.59531 0.22440 0.18028 Iteration 1 RMS(Cart)= 0.03164659 RMS(Int)= 0.00039811 Iteration 2 RMS(Cart)= 0.00054529 RMS(Int)= 0.00000464 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000464 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88569 -0.00009 -0.00011 -0.00097 -0.00108 2.88461 R2 2.89566 -0.00029 -0.00048 0.00013 -0.00035 2.89532 R3 2.77497 -0.00004 0.00027 0.00026 0.00053 2.77550 R4 2.07021 -0.00006 0.00018 -0.00071 -0.00053 2.06968 R5 2.06938 -0.00002 0.00015 -0.00001 0.00014 2.06952 R6 2.06322 -0.00004 0.00000 0.00014 0.00014 2.06336 R7 2.07101 0.00002 -0.00001 0.00007 0.00006 2.07106 R8 2.89485 0.00004 -0.00071 0.00102 0.00031 2.89516 R9 2.07605 0.00003 0.00005 0.00007 0.00012 2.07617 R10 2.06694 0.00028 0.00052 0.00029 0.00081 2.06775 R11 2.06960 0.00002 -0.00002 0.00020 0.00018 2.06978 R12 2.06942 -0.00010 -0.00017 -0.00027 -0.00044 2.06898 R13 2.07310 0.00000 0.00012 -0.00003 0.00009 2.07319 R14 2.53078 -0.00036 -0.00022 -0.00150 -0.00172 2.52906 R15 2.28445 -0.00062 -0.00023 0.00026 0.00003 2.28448 R16 2.08394 -0.00014 0.00036 -0.00112 -0.00077 2.08317 A1 1.99225 -0.00014 -0.00098 0.00001 -0.00098 1.99127 A2 1.94224 0.00033 0.00261 -0.00643 -0.00383 1.93841 A3 1.90194 -0.00007 -0.00060 0.00019 -0.00041 1.90153 A4 1.95434 -0.00028 -0.00199 0.00520 0.00321 1.95755 A5 1.89572 0.00018 0.00122 0.00005 0.00127 1.89699 A6 1.76198 -0.00002 -0.00012 0.00117 0.00104 1.76301 A7 1.92783 0.00001 -0.00025 0.00003 -0.00022 1.92761 A8 1.94496 -0.00012 0.00251 -0.00468 -0.00217 1.94280 A9 1.90772 -0.00003 -0.00179 0.00310 0.00131 1.90903 A10 1.89969 0.00005 -0.00022 0.00058 0.00036 1.90005 A11 1.88493 0.00001 -0.00139 0.00119 -0.00019 1.88474 A12 1.89749 0.00008 0.00102 -0.00005 0.00097 1.89846 A13 1.98712 0.00005 0.00152 -0.00059 0.00094 1.98807 A14 1.86092 -0.00009 0.00063 -0.00297 -0.00232 1.85859 A15 1.90683 -0.00001 -0.00223 0.00325 0.00102 1.90785 A16 1.91101 0.00006 0.00063 -0.00082 -0.00018 1.91083 A17 1.92992 -0.00008 -0.00050 0.00084 0.00034 1.93026 A18 1.86279 0.00006 -0.00014 0.00020 0.00005 1.86284 A19 1.93153 0.00007 -0.00053 0.00144 0.00092 1.93244 A20 1.94605 -0.00004 0.00003 -0.00019 -0.00016 1.94589 A21 1.94371 -0.00005 0.00058 -0.00032 0.00026 1.94397 A22 1.88052 -0.00001 0.00035 -0.00078 -0.00043 1.88010 A23 1.88101 0.00000 -0.00027 0.00001 -0.00026 1.88075 A24 1.87821 0.00003 -0.00017 -0.00022 -0.00039 1.87783 A25 2.10218 -0.00040 -0.00196 -0.00529 -0.00725 2.09493 A26 2.23195 -0.00008 -0.00128 0.00127 -0.00001 2.23194 A27 1.88802 0.00004 0.00102 -0.00119 -0.00017 1.88785 A28 2.16321 0.00004 0.00026 -0.00008 0.00018 2.16339 D1 -3.11037 0.00012 0.01954 -0.00210 0.01744 -3.09294 D2 -0.99643 0.00011 0.02078 -0.00449 0.01629 -0.98014 D3 1.10126 0.00012 0.02247 -0.00548 0.01699 1.11825 D4 -0.87752 -0.00009 0.01823 -0.00051 0.01771 -0.85981 D5 1.23642 -0.00009 0.01947 -0.00290 0.01657 1.25299 D6 -2.94908 -0.00008 0.02116 -0.00390 0.01726 -2.93181 D7 1.05038 0.00003 0.01907 -0.00231 0.01676 1.06714 D8 -3.11887 0.00002 0.02032 -0.00470 0.01562 -3.10325 D9 -1.02118 0.00003 0.02201 -0.00569 0.01632 -1.00486 D10 -3.08863 -0.00001 0.00335 -0.03568 -0.03233 -3.12096 D11 -0.97941 0.00003 0.00554 -0.03913 -0.03359 -1.01300 D12 1.02757 0.00006 0.00461 -0.03886 -0.03425 0.99333 D13 0.96790 -0.00012 0.00231 -0.03130 -0.02898 0.93892 D14 3.07712 -0.00007 0.00450 -0.03475 -0.03024 3.04688 D15 -1.19909 -0.00005 0.00357 -0.03448 -0.03090 -1.22998 D16 -0.96277 -0.00006 0.00280 -0.03539 -0.03259 -0.99535 D17 1.14645 -0.00001 0.00500 -0.03884 -0.03385 1.11260 D18 -3.12975 0.00001 0.00407 -0.03857 -0.03450 3.11893 D19 -1.10216 -0.00019 0.00491 -0.04959 -0.04468 -1.14684 D20 1.15097 -0.00033 0.00408 -0.05065 -0.04655 1.10441 D21 -3.11832 -0.00024 0.00464 -0.04785 -0.04322 3.12165 D22 3.10629 0.00000 0.00552 -0.00980 -0.00428 3.10200 D23 -1.08397 0.00001 0.00563 -0.00994 -0.00432 -1.08829 D24 1.01429 -0.00001 0.00583 -0.01057 -0.00474 1.00955 D25 1.02532 0.00003 0.00324 -0.00505 -0.00181 1.02351 D26 3.11825 0.00004 0.00335 -0.00519 -0.00184 3.11641 D27 -1.06668 0.00002 0.00355 -0.00582 -0.00227 -1.06895 D28 -1.02241 -0.00003 0.00333 -0.00529 -0.00197 -1.02438 D29 1.07052 -0.00002 0.00343 -0.00544 -0.00200 1.06852 D30 -3.11441 -0.00004 0.00364 -0.00606 -0.00243 -3.11684 D31 -0.00558 -0.00019 0.00100 0.00254 0.00354 -0.00204 D32 3.13801 -0.00022 -0.00065 0.00085 0.00020 3.13821 D33 -3.13931 -0.00002 -0.00189 -0.00194 -0.00383 3.14004 Item Value Threshold Converged? Maximum Force 0.000615 0.000450 NO RMS Force 0.000143 0.000300 YES Maximum Displacement 0.148853 0.001800 NO RMS Displacement 0.031837 0.001200 NO Predicted change in Energy=-2.892639D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.074691 -0.119408 0.174160 2 6 0 0.079754 -0.285942 1.691508 3 1 0 1.103399 -0.414791 2.058773 4 1 0 -0.366976 0.578354 2.187122 5 1 0 -0.491728 -1.181444 1.960980 6 6 0 -1.313417 0.134797 -0.422473 7 6 0 -1.317630 0.272802 -1.948293 8 1 0 -2.337665 0.412639 -2.321937 9 1 0 -0.722365 1.131656 -2.275004 10 1 0 -0.903681 -0.620733 -2.431858 11 1 0 -1.939697 -0.719211 -0.130059 12 1 0 -1.751543 1.021587 0.045431 13 8 0 1.053140 0.890802 -0.249254 14 6 0 0.885166 2.172520 0.097286 15 8 0 -0.012460 2.653906 0.748411 16 1 0 1.725853 2.753380 -0.316307 17 1 0 0.493795 -1.021582 -0.284050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526468 0.000000 3 H 2.167315 1.095142 0.000000 4 H 2.175765 1.091883 1.778992 0.000000 5 H 2.154408 1.095960 1.772499 1.778648 0.000000 6 C 1.532135 2.566489 3.507083 2.811135 2.844030 7 C 2.568501 3.938658 4.731886 4.254264 4.251983 8 H 3.511843 4.737053 5.631712 4.923686 4.928688 9 H 2.863366 4.287913 4.950407 4.510322 4.831892 10 H 2.828405 4.252221 4.923063 4.802170 4.447598 11 H 2.123693 2.753908 3.760863 3.086495 2.585095 12 H 2.157214 2.787983 3.777224 2.588498 3.179592 13 O 1.468729 2.469568 2.652185 2.837302 3.400875 14 C 2.432224 3.038794 3.254110 2.911467 4.076550 15 O 2.833483 3.088793 3.518393 2.550193 4.050917 16 H 3.349598 3.997305 4.008212 3.921458 5.058314 17 H 1.095227 2.148354 2.495723 3.067151 2.457025 6 7 8 9 10 6 C 0.000000 7 C 1.532054 0.000000 8 H 2.175832 1.095279 0.000000 9 H 2.185164 1.094856 1.768723 0.000000 10 H 2.185484 1.097084 1.770947 1.768713 0.000000 11 H 1.098664 2.162645 2.498759 3.083569 2.526125 12 H 1.094205 2.173452 2.513720 2.540814 3.090800 13 O 2.490410 2.981477 4.002776 2.704457 3.298128 14 C 3.042406 3.556070 4.397324 3.048821 4.171187 15 O 3.067470 3.826922 4.456107 3.458648 4.650983 16 H 4.013156 4.251992 5.100373 3.529908 4.772279 17 H 2.149974 2.779640 3.771889 3.174804 2.593588 11 12 13 14 15 11 H 0.000000 12 H 1.759709 0.000000 13 O 3.400503 2.823153 0.000000 14 C 4.048907 2.877424 1.338322 0.000000 15 O 3.982947 2.486575 2.288968 1.208896 0.000000 16 H 5.052706 3.901570 1.981474 1.102367 2.040895 17 H 2.457036 3.053628 1.992810 3.240505 3.851166 16 17 16 H 0.000000 17 H 3.971064 0.000000 Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 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 -0.239188 0.795958 0.416386 2 6 0 0.652855 1.888333 -0.167635 3 1 0 1.405555 2.199582 0.564417 4 1 0 1.160197 1.545330 -1.071605 5 1 0 0.041105 2.762874 -0.416770 6 6 0 -1.282444 0.249890 -0.563850 7 6 0 -2.194081 -0.825860 0.035208 8 1 0 -2.943186 -1.149722 -0.695265 9 1 0 -1.624354 -1.708972 0.342185 10 1 0 -2.727352 -0.451942 0.918045 11 1 0 -1.889375 1.108126 -0.883425 12 1 0 -0.776460 -0.128262 -1.457307 13 8 0 0.564275 -0.273495 1.022920 14 6 0 1.348746 -1.039315 0.255308 15 8 0 1.502776 -0.978433 -0.942188 16 1 0 1.859808 -1.768170 0.905539 17 1 0 -0.757670 1.192545 1.295828 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1608385 2.2615397 1.7392529 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 324.1441285531 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 125 RedAO= T EigKep= 3.43D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/324310/Gau-24427.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 0.007450 -0.005802 0.008181 Ang= 1.43 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=32079007. 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) = -347.010413528 A.U. after 11 cycles NFock= 11 Conv=0.72D-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 0.000047876 -0.000223485 -0.000245506 2 6 0.000115223 0.000027163 0.000103532 3 1 -0.000091446 -0.000039643 -0.000043084 4 1 -0.000019655 0.000106517 0.000146827 5 1 -0.000118026 0.000114038 0.000017896 6 6 -0.000401588 -0.000195771 0.000248251 7 6 0.000005194 -0.000099984 0.000001266 8 1 0.000028098 -0.000008249 0.000113445 9 1 -0.000089672 0.000050250 -0.000055664 10 1 0.000014109 0.000003168 0.000044078 11 1 0.000049034 -0.000173607 -0.000004386 12 1 0.000208040 -0.000159363 -0.000411716 13 8 -0.000657920 -0.000163310 0.000200592 14 6 0.000296835 0.000625070 0.000397550 15 8 0.000503304 -0.000156117 -0.000182051 16 1 0.000033287 0.000237549 -0.000081734 17 1 0.000077307 0.000055774 -0.000249297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000657920 RMS 0.000215299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001869664 RMS 0.000301533 Search for a local minimum. Step number 21 out of a maximum of 87 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 15 14 16 18 19 20 21 DE= 1.98D-05 DEPred=-2.89D-05 R=-6.86D-01 Trust test=-6.86D-01 RLast= 1.35D-01 DXMaxT set to 7.59D-02 ITU= -1 1 0 0 -1 0 -1 1 0 -1 0 1 1 1 1 -1 1 1 1 0 ITU= 0 Eigenvalues --- 0.00173 0.00219 0.00307 0.00888 0.02318 Eigenvalues --- 0.03202 0.03375 0.03828 0.04374 0.05210 Eigenvalues --- 0.05379 0.05402 0.05434 0.05512 0.07762 Eigenvalues --- 0.08426 0.12091 0.14718 0.15034 0.15902 Eigenvalues --- 0.15995 0.16030 0.16137 0.17273 0.19348 Eigenvalues --- 0.21205 0.21530 0.22786 0.25888 0.28295 Eigenvalues --- 0.28989 0.30144 0.32973 0.34422 0.34634 Eigenvalues --- 0.34701 0.34798 0.34812 0.34824 0.34872 Eigenvalues --- 0.34923 0.34963 0.36680 0.53543 0.87185 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 RFO step: Lambda=-1.60141079D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.33990 0.71543 -0.03523 -0.02011 Iteration 1 RMS(Cart)= 0.01964919 RMS(Int)= 0.00014912 Iteration 2 RMS(Cart)= 0.00020311 RMS(Int)= 0.00000071 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88461 0.00020 0.00074 -0.00002 0.00073 2.88533 R2 2.89532 0.00009 0.00028 -0.00063 -0.00035 2.89497 R3 2.77550 0.00038 -0.00038 0.00024 -0.00014 2.77535 R4 2.06968 0.00009 0.00032 -0.00006 0.00026 2.06994 R5 2.06952 -0.00010 -0.00009 -0.00007 -0.00016 2.06936 R6 2.06336 0.00016 -0.00012 0.00006 -0.00005 2.06331 R7 2.07106 -0.00002 -0.00004 -0.00002 -0.00006 2.07101 R8 2.89516 -0.00009 -0.00013 0.00002 -0.00011 2.89505 R9 2.07617 0.00010 -0.00008 0.00014 0.00006 2.07623 R10 2.06775 -0.00039 -0.00058 0.00016 -0.00042 2.06733 R11 2.06978 -0.00007 -0.00011 -0.00004 -0.00015 2.06963 R12 2.06898 0.00002 0.00032 -0.00019 0.00013 2.06911 R13 2.07319 -0.00002 -0.00008 -0.00003 -0.00011 2.07308 R14 2.52906 0.00061 0.00120 -0.00024 0.00095 2.53002 R15 2.28448 -0.00053 0.00002 -0.00074 -0.00072 2.28376 R16 2.08317 0.00018 0.00044 -0.00011 0.00033 2.08351 A1 1.99127 -0.00023 0.00076 -0.00089 -0.00013 1.99114 A2 1.93841 -0.00037 0.00229 0.00018 0.00247 1.94089 A3 1.90153 0.00036 0.00031 0.00083 0.00115 1.90267 A4 1.95755 0.00073 -0.00191 0.00036 -0.00155 1.95600 A5 1.89699 -0.00033 -0.00093 -0.00006 -0.00099 1.89601 A6 1.76301 -0.00015 -0.00074 -0.00032 -0.00106 1.76195 A7 1.92761 -0.00001 0.00017 0.00001 0.00018 1.92779 A8 1.94280 0.00011 0.00116 -0.00030 0.00086 1.94366 A9 1.90903 -0.00002 -0.00066 -0.00024 -0.00090 1.90813 A10 1.90005 -0.00004 -0.00023 0.00024 0.00001 1.90006 A11 1.88474 0.00003 0.00026 0.00013 0.00039 1.88513 A12 1.89846 -0.00009 -0.00073 0.00018 -0.00055 1.89791 A13 1.98807 0.00016 -0.00082 -0.00001 -0.00084 1.98723 A14 1.85859 -0.00014 0.00149 -0.00069 0.00080 1.85939 A15 1.90785 0.00009 -0.00042 0.00011 -0.00031 1.90754 A16 1.91083 -0.00005 0.00008 0.00026 0.00034 1.91118 A17 1.93026 -0.00019 -0.00018 -0.00100 -0.00118 1.92908 A18 1.86284 0.00013 -0.00003 0.00145 0.00142 1.86426 A19 1.93244 -0.00015 -0.00053 -0.00009 -0.00063 1.93182 A20 1.94589 0.00011 0.00010 0.00001 0.00010 1.94599 A21 1.94397 -0.00003 -0.00025 -0.00028 -0.00053 1.94345 A22 1.88010 -0.00001 0.00025 -0.00007 0.00018 1.88027 A23 1.88075 0.00008 0.00020 0.00019 0.00040 1.88115 A24 1.87783 0.00000 0.00028 0.00026 0.00054 1.87836 A25 2.09493 0.00187 0.00504 0.00085 0.00588 2.10081 A26 2.23194 0.00002 0.00020 -0.00047 -0.00026 2.23168 A27 1.88785 0.00015 -0.00003 0.00051 0.00048 1.88833 A28 2.16339 -0.00017 -0.00017 -0.00005 -0.00021 2.16318 D1 -3.09294 -0.00032 -0.01357 -0.00143 -0.01500 -3.10794 D2 -0.98014 -0.00030 -0.01297 -0.00133 -0.01430 -0.99444 D3 1.11825 -0.00034 -0.01358 -0.00145 -0.01503 1.10322 D4 -0.85981 0.00017 -0.01358 -0.00153 -0.01511 -0.87491 D5 1.25299 0.00019 -0.01298 -0.00142 -0.01440 1.23858 D6 -2.93181 0.00014 -0.01359 -0.00154 -0.01513 -2.94694 D7 1.06714 -0.00001 -0.01311 -0.00137 -0.01448 1.05266 D8 -3.10325 0.00002 -0.01252 -0.00126 -0.01378 -3.11703 D9 -1.00486 -0.00003 -0.01313 -0.00138 -0.01451 -1.01937 D10 -3.12096 0.00000 0.02051 -0.00191 0.01860 -3.10236 D11 -1.01300 -0.00006 0.02113 -0.00206 0.01907 -0.99393 D12 0.99333 0.00006 0.02167 -0.00068 0.02100 1.01432 D13 0.93892 0.00007 0.01835 -0.00172 0.01664 0.95556 D14 3.04688 0.00002 0.01898 -0.00187 0.01711 3.06398 D15 -1.22998 0.00013 0.01952 -0.00048 0.01903 -1.21095 D16 -0.99535 0.00007 0.02074 -0.00148 0.01926 -0.97609 D17 1.11260 0.00001 0.02136 -0.00164 0.01973 1.13233 D18 3.11893 0.00013 0.02190 -0.00025 0.02166 3.14059 D19 -1.14684 0.00052 0.02918 0.00029 0.02947 -1.11737 D20 1.10441 0.00050 0.03055 -0.00047 0.03007 1.13448 D21 3.12165 0.00033 0.02829 -0.00057 0.02772 -3.13382 D22 3.10200 -0.00008 0.00220 -0.00402 -0.00182 3.10019 D23 -1.08829 -0.00012 0.00222 -0.00417 -0.00195 -1.09023 D24 1.00955 -0.00006 0.00246 -0.00402 -0.00155 1.00800 D25 1.02351 0.00002 0.00079 -0.00332 -0.00253 1.02098 D26 3.11641 -0.00002 0.00081 -0.00347 -0.00266 3.11375 D27 -1.06895 0.00004 0.00105 -0.00332 -0.00226 -1.07121 D28 -1.02438 0.00001 0.00089 -0.00466 -0.00377 -1.02815 D29 1.06852 -0.00003 0.00090 -0.00481 -0.00390 1.06462 D30 -3.11684 0.00003 0.00115 -0.00466 -0.00351 -3.12034 D31 -0.00204 0.00022 -0.00262 -0.00262 -0.00524 -0.00728 D32 3.13821 0.00019 -0.00024 -0.00372 -0.00396 3.13425 D33 3.14004 -0.00003 0.00273 -0.00126 0.00148 3.14152 Item Value Threshold Converged? Maximum Force 0.001870 0.000450 NO RMS Force 0.000302 0.000300 NO Maximum Displacement 0.089185 0.001800 NO RMS Displacement 0.019591 0.001200 NO Predicted change in Energy=-3.266719D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.073234 -0.111324 0.168161 2 6 0 0.079274 -0.283793 1.685228 3 1 0 1.102135 -0.423619 2.050402 4 1 0 -0.359010 0.581988 2.185705 5 1 0 -0.500300 -1.175072 1.951271 6 6 0 -1.316202 0.137446 -0.427201 7 6 0 -1.323830 0.255520 -1.954620 8 1 0 -2.344872 0.390365 -2.327111 9 1 0 -0.729473 1.110180 -2.293963 10 1 0 -0.911056 -0.644519 -2.426868 11 1 0 -1.943768 -0.711082 -0.121767 12 1 0 -1.749985 1.032208 0.028909 13 8 0 1.044942 0.905472 -0.254749 14 6 0 0.894822 2.182164 0.119388 15 8 0 0.013604 2.658284 0.795605 16 1 0 1.732397 2.764300 -0.299165 17 1 0 0.496724 -1.009186 -0.294791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526851 0.000000 3 H 2.167717 1.095056 0.000000 4 H 2.176696 1.091855 1.778904 0.000000 5 H 2.154062 1.095931 1.772655 1.778253 0.000000 6 C 1.531951 2.566544 3.507372 2.817998 2.836464 7 C 2.567599 3.938027 4.731463 4.263773 4.240376 8 H 3.510742 4.736015 5.630901 4.934154 4.915037 9 H 2.863296 4.293157 4.957906 4.525888 4.826688 10 H 2.826181 4.245022 4.914029 4.804676 4.429257 11 H 2.124162 2.745998 3.752130 3.083491 2.568340 12 H 2.156661 2.796684 3.786879 2.605625 3.182652 13 O 1.468653 2.471917 2.661480 2.833997 3.403375 14 C 2.436693 3.032806 3.249907 2.898676 4.071019 15 O 2.840418 3.074339 3.501077 2.526306 4.036617 16 H 3.352675 3.995185 4.010053 3.912934 5.056486 17 H 1.095365 2.149636 2.491855 3.068710 2.463001 6 7 8 9 10 6 C 0.000000 7 C 1.531996 0.000000 8 H 2.175268 1.095199 0.000000 9 H 2.185238 1.094923 1.768826 0.000000 10 H 2.185013 1.097028 1.771092 1.769069 0.000000 11 H 1.098695 2.162868 2.497522 3.083820 2.526741 12 H 1.093985 2.172381 2.513301 2.538357 3.089669 13 O 2.488896 2.987152 4.006352 2.710876 3.308550 14 C 3.060761 3.596649 4.437513 3.100282 4.211265 15 O 3.101332 3.889183 4.522966 3.534717 4.706149 16 H 4.026253 4.286611 5.135392 3.574372 4.809887 17 H 2.149186 2.769284 3.763474 3.161007 2.580810 11 12 13 14 15 11 H 0.000000 12 H 1.760487 0.000000 13 O 3.400488 2.812141 0.000000 14 C 4.060372 2.885410 1.338827 0.000000 15 O 4.003187 2.518371 2.288942 1.208514 0.000000 16 H 5.062010 3.903173 1.982375 1.102543 2.040592 17 H 2.464712 3.052831 1.991999 3.242644 3.856515 16 17 16 H 0.000000 17 H 3.970655 0.000000 Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 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 -0.255160 0.780168 0.419492 2 6 0 0.627632 1.888371 -0.149579 3 1 0 1.365719 2.209017 0.593092 4 1 0 1.151943 1.557232 -1.048241 5 1 0 0.004910 2.753597 -0.403872 6 6 0 -1.290511 0.235677 -0.569675 7 6 0 -2.209216 -0.837539 0.022945 8 1 0 -2.953553 -1.159122 -0.713267 9 1 0 -1.644104 -1.722232 0.334110 10 1 0 -2.747784 -0.461489 0.901582 11 1 0 -1.892847 1.094549 -0.896264 12 1 0 -0.776878 -0.146283 -1.456856 13 8 0 0.554347 -0.290234 1.016048 14 6 0 1.375239 -1.023081 0.253468 15 8 0 1.558212 -0.933744 -0.937769 16 1 0 1.884817 -1.755329 0.901345 17 1 0 -0.780598 1.160312 1.302232 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2027546 2.2217017 1.7239254 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 323.7517164016 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 125 RedAO= T EigKep= 3.45D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/324310/Gau-24427.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.004594 0.003558 -0.006238 Ang= -0.98 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=32079007. 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) = -347.010442233 A.U. after 10 cycles NFock= 10 Conv=0.83D-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 0.000029971 0.000042350 0.000042847 2 6 0.000064017 -0.000016749 -0.000014624 3 1 -0.000023581 0.000002110 0.000008925 4 1 -0.000015030 0.000019122 0.000005745 5 1 0.000004300 0.000001724 0.000003823 6 6 0.000018291 -0.000005398 0.000004749 7 6 -0.000034910 -0.000002262 0.000006173 8 1 -0.000008744 -0.000011109 0.000003771 9 1 -0.000017073 -0.000015384 0.000001049 10 1 -0.000001906 -0.000003770 -0.000019665 11 1 0.000015890 -0.000005911 0.000006493 12 1 0.000004265 0.000009330 -0.000006853 13 8 -0.000011956 -0.000037637 -0.000024147 14 6 0.000051600 -0.000044268 0.000022004 15 8 -0.000083992 0.000045257 0.000018723 16 1 0.000010396 0.000028278 -0.000041624 17 1 -0.000001538 -0.000005681 -0.000017389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083992 RMS 0.000025583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000096581 RMS 0.000021381 Search for a local minimum. Step number 22 out of a maximum of 87 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 15 14 16 18 19 20 21 22 DE= -2.87D-05 DEPred=-3.27D-05 R= 8.79D-01 TightC=F SS= 1.41D+00 RLast= 8.92D-02 DXNew= 1.2760D-01 2.6757D-01 Trust test= 8.79D-01 RLast= 8.92D-02 DXMaxT set to 1.28D-01 ITU= 1 -1 1 0 0 -1 0 -1 1 0 -1 0 1 1 1 1 -1 1 1 1 ITU= 0 0 Eigenvalues --- 0.00174 0.00222 0.00327 0.00902 0.02296 Eigenvalues --- 0.03259 0.03370 0.03985 0.04394 0.05191 Eigenvalues --- 0.05378 0.05407 0.05437 0.05686 0.07771 Eigenvalues --- 0.08444 0.12234 0.14888 0.15300 0.15877 Eigenvalues --- 0.16001 0.16050 0.16146 0.17284 0.20375 Eigenvalues --- 0.20873 0.21546 0.22959 0.25890 0.28346 Eigenvalues --- 0.29108 0.30978 0.34146 0.34498 0.34625 Eigenvalues --- 0.34704 0.34805 0.34813 0.34866 0.34877 Eigenvalues --- 0.34947 0.35103 0.36752 0.55476 0.88227 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-7.50184897D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.95682 0.01776 0.01559 0.01089 -0.00106 Iteration 1 RMS(Cart)= 0.00048820 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88533 0.00000 -0.00002 0.00001 -0.00001 2.88532 R2 2.89497 0.00002 0.00003 0.00002 0.00005 2.89502 R3 2.77535 -0.00003 0.00000 -0.00012 -0.00012 2.77523 R4 2.06994 0.00001 0.00001 0.00003 0.00005 2.06999 R5 2.06936 -0.00003 -0.00002 -0.00006 -0.00008 2.06928 R6 2.06331 0.00002 0.00003 0.00006 0.00009 2.06340 R7 2.07101 0.00000 0.00000 0.00001 0.00001 2.07102 R8 2.89505 0.00002 0.00001 0.00003 0.00004 2.89509 R9 2.07623 -0.00001 -0.00001 0.00000 -0.00001 2.07622 R10 2.06733 0.00000 -0.00003 0.00003 0.00000 2.06734 R11 2.06963 0.00000 0.00000 0.00001 0.00001 2.06963 R12 2.06911 -0.00001 0.00000 -0.00003 -0.00003 2.06907 R13 2.07308 0.00001 0.00000 0.00003 0.00003 2.07311 R14 2.53002 0.00002 -0.00004 0.00015 0.00011 2.53013 R15 2.28376 0.00009 0.00001 0.00011 0.00012 2.28388 R16 2.08351 0.00004 0.00003 0.00009 0.00012 2.08363 A1 1.99114 -0.00004 0.00003 -0.00019 -0.00016 1.99098 A2 1.94089 0.00002 -0.00009 0.00009 0.00001 1.94089 A3 1.90267 0.00001 0.00000 0.00010 0.00010 1.90277 A4 1.95600 0.00001 0.00002 0.00014 0.00015 1.95615 A5 1.89601 0.00000 -0.00005 -0.00008 -0.00013 1.89588 A6 1.76195 -0.00001 0.00010 -0.00005 0.00005 1.76201 A7 1.92779 0.00004 0.00000 0.00030 0.00030 1.92809 A8 1.94366 -0.00001 0.00000 -0.00009 -0.00010 1.94356 A9 1.90813 -0.00001 0.00001 -0.00008 -0.00007 1.90806 A10 1.90006 0.00000 0.00002 0.00005 0.00007 1.90012 A11 1.88513 -0.00001 0.00002 -0.00006 -0.00005 1.88508 A12 1.89791 0.00000 -0.00004 -0.00012 -0.00016 1.89775 A13 1.98723 0.00010 0.00004 0.00042 0.00047 1.98770 A14 1.85939 -0.00004 -0.00001 -0.00021 -0.00022 1.85917 A15 1.90754 -0.00003 0.00000 -0.00005 -0.00005 1.90749 A16 1.91118 -0.00002 -0.00005 -0.00003 -0.00009 1.91109 A17 1.92908 -0.00003 0.00006 -0.00021 -0.00015 1.92893 A18 1.86426 0.00002 -0.00005 0.00006 0.00001 1.86427 A19 1.93182 0.00000 -0.00001 -0.00005 -0.00006 1.93175 A20 1.94599 0.00000 0.00001 -0.00001 0.00000 1.94599 A21 1.94345 0.00003 0.00003 0.00020 0.00023 1.94368 A22 1.88027 0.00000 0.00000 -0.00005 -0.00005 1.88022 A23 1.88115 -0.00001 -0.00001 -0.00005 -0.00006 1.88109 A24 1.87836 -0.00001 -0.00002 -0.00005 -0.00006 1.87830 A25 2.10081 -0.00002 -0.00009 0.00002 -0.00008 2.10073 A26 2.23168 0.00000 -0.00005 0.00007 0.00002 2.23170 A27 1.88833 0.00000 0.00002 -0.00002 0.00000 1.88832 A28 2.16318 0.00000 0.00003 -0.00005 -0.00002 2.16316 D1 -3.10794 -0.00001 -0.00006 -0.00001 -0.00006 -3.10800 D2 -0.99444 0.00000 -0.00004 0.00020 0.00016 -0.99427 D3 1.10322 -0.00001 -0.00008 -0.00006 -0.00014 1.10307 D4 -0.87491 -0.00001 -0.00008 0.00010 0.00002 -0.87489 D5 1.23858 0.00001 -0.00007 0.00031 0.00025 1.23883 D6 -2.94694 -0.00001 -0.00011 0.00005 -0.00006 -2.94700 D7 1.05266 0.00000 -0.00001 0.00015 0.00014 1.05280 D8 -3.11703 0.00002 0.00001 0.00036 0.00037 -3.11666 D9 -1.01937 0.00000 -0.00003 0.00009 0.00006 -1.01931 D10 -3.10236 0.00001 0.00055 -0.00007 0.00048 -3.10188 D11 -0.99393 0.00001 0.00050 0.00000 0.00050 -0.99343 D12 1.01432 0.00000 0.00044 -0.00006 0.00038 1.01470 D13 0.95556 0.00000 0.00063 -0.00015 0.00047 0.95603 D14 3.06398 0.00000 0.00058 -0.00008 0.00050 3.06448 D15 -1.21095 0.00000 0.00052 -0.00014 0.00037 -1.21058 D16 -0.97609 0.00000 0.00053 -0.00013 0.00040 -0.97569 D17 1.13233 0.00000 0.00048 -0.00005 0.00043 1.13276 D18 3.14059 0.00000 0.00042 -0.00012 0.00030 3.14089 D19 -1.11737 0.00000 -0.00045 0.00002 -0.00043 -1.11780 D20 1.13448 -0.00002 -0.00046 -0.00005 -0.00051 1.13397 D21 -3.13382 -0.00002 -0.00046 -0.00011 -0.00057 -3.13439 D22 3.10019 0.00000 0.00017 -0.00048 -0.00032 3.09987 D23 -1.09023 -0.00001 0.00016 -0.00059 -0.00042 -1.09066 D24 1.00800 0.00000 0.00017 -0.00052 -0.00035 1.00765 D25 1.02098 0.00000 0.00019 -0.00047 -0.00028 1.02070 D26 3.11375 -0.00001 0.00018 -0.00057 -0.00039 3.11336 D27 -1.07121 0.00000 0.00019 -0.00051 -0.00032 -1.07153 D28 -1.02815 0.00001 0.00024 -0.00040 -0.00016 -1.02831 D29 1.06462 0.00000 0.00024 -0.00050 -0.00026 1.06435 D30 -3.12034 0.00001 0.00025 -0.00043 -0.00019 -3.12053 D31 -0.00728 -0.00002 0.00034 -0.00083 -0.00050 -0.00777 D32 3.13425 0.00001 0.00038 -0.00025 0.00013 3.13438 D33 3.14152 0.00003 0.00005 0.00066 0.00071 -3.14095 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001283 0.001800 YES RMS Displacement 0.000488 0.001200 YES Predicted change in Energy=-1.037323D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5269 -DE/DX = 0.0 ! ! R2 R(1,6) 1.532 -DE/DX = 0.0 ! ! R3 R(1,13) 1.4687 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0954 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0951 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0919 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0959 -DE/DX = 0.0 ! ! R8 R(6,7) 1.532 -DE/DX = 0.0 ! ! R9 R(6,11) 1.0987 -DE/DX = 0.0 ! ! R10 R(6,12) 1.094 -DE/DX = 0.0 ! ! R11 R(7,8) 1.0952 -DE/DX = 0.0 ! ! R12 R(7,9) 1.0949 -DE/DX = 0.0 ! ! R13 R(7,10) 1.097 -DE/DX = 0.0 ! ! R14 R(13,14) 1.3388 -DE/DX = 0.0 ! ! R15 R(14,15) 1.2085 -DE/DX = 0.0001 ! ! R16 R(14,16) 1.1025 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.0836 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.2046 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.0152 -DE/DX = 0.0 ! ! A4 A(6,1,13) 112.0704 -DE/DX = 0.0 ! ! A5 A(6,1,17) 108.6332 -DE/DX = 0.0 ! ! A6 A(13,1,17) 100.9525 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.4541 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.3633 -DE/DX = 0.0 ! ! A9 A(1,2,5) 109.3278 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.8652 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.0098 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.7425 -DE/DX = 0.0 ! ! A13 A(1,6,7) 113.8598 -DE/DX = 0.0001 ! ! A14 A(1,6,11) 106.5352 -DE/DX = 0.0 ! ! A15 A(1,6,12) 109.294 -DE/DX = 0.0 ! ! A16 A(7,6,11) 109.5024 -DE/DX = 0.0 ! ! A17 A(7,6,12) 110.5282 -DE/DX = 0.0 ! ! A18 A(11,6,12) 106.8143 -DE/DX = 0.0 ! ! A19 A(6,7,8) 110.6849 -DE/DX = 0.0 ! ! A20 A(6,7,9) 111.4972 -DE/DX = 0.0 ! ! A21 A(6,7,10) 111.3514 -DE/DX = 0.0 ! ! A22 A(8,7,9) 107.7317 -DE/DX = 0.0 ! ! A23 A(8,7,10) 107.7818 -DE/DX = 0.0 ! ! A24 A(9,7,10) 107.6222 -DE/DX = 0.0 ! ! A25 A(1,13,14) 120.3675 -DE/DX = 0.0 ! ! A26 A(13,14,15) 127.8658 -DE/DX = 0.0 ! ! A27 A(13,14,16) 108.1932 -DE/DX = 0.0 ! ! A28 A(15,14,16) 123.941 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -178.0716 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -56.9771 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 63.2098 -DE/DX = 0.0 ! ! D4 D(13,1,2,3) -50.1288 -DE/DX = 0.0 ! ! D5 D(13,1,2,4) 70.9657 -DE/DX = 0.0 ! ! D6 D(13,1,2,5) -168.8474 -DE/DX = 0.0 ! ! D7 D(17,1,2,3) 60.3131 -DE/DX = 0.0 ! ! D8 D(17,1,2,4) -178.5924 -DE/DX = 0.0 ! ! D9 D(17,1,2,5) -58.4055 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) -177.7519 -DE/DX = 0.0 ! ! D11 D(2,1,6,11) -56.948 -DE/DX = 0.0 ! ! D12 D(2,1,6,12) 58.1165 -DE/DX = 0.0 ! ! D13 D(13,1,6,7) 54.7493 -DE/DX = 0.0 ! ! D14 D(13,1,6,11) 175.5533 -DE/DX = 0.0 ! ! D15 D(13,1,6,12) -69.3822 -DE/DX = 0.0 ! ! D16 D(17,1,6,7) -55.926 -DE/DX = 0.0 ! ! D17 D(17,1,6,11) 64.878 -DE/DX = 0.0 ! ! D18 D(17,1,6,12) 179.9425 -DE/DX = 0.0 ! ! D19 D(2,1,13,14) -64.0207 -DE/DX = 0.0 ! ! D20 D(6,1,13,14) 65.0012 -DE/DX = 0.0 ! ! D21 D(17,1,13,14) -179.5545 -DE/DX = 0.0 ! ! D22 D(1,6,7,8) 177.6275 -DE/DX = 0.0 ! ! D23 D(1,6,7,9) -62.4657 -DE/DX = 0.0 ! ! D24 D(1,6,7,10) 57.7539 -DE/DX = 0.0 ! ! D25 D(11,6,7,8) 58.4978 -DE/DX = 0.0 ! ! D26 D(11,6,7,9) 178.4045 -DE/DX = 0.0 ! ! D27 D(11,6,7,10) -61.3759 -DE/DX = 0.0 ! ! D28 D(12,6,7,8) -58.9088 -DE/DX = 0.0 ! ! D29 D(12,6,7,9) 60.998 -DE/DX = 0.0 ! ! D30 D(12,6,7,10) -178.7824 -DE/DX = 0.0 ! ! D31 D(1,13,14,15) -0.417 -DE/DX = 0.0 ! ! D32 D(1,13,14,16) 179.5793 -DE/DX = 0.0 ! ! D33 D(13,14,15,16) -180.0042 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.073234 -0.111324 0.168161 2 6 0 0.079274 -0.283793 1.685228 3 1 0 1.102135 -0.423619 2.050402 4 1 0 -0.359010 0.581988 2.185705 5 1 0 -0.500300 -1.175072 1.951271 6 6 0 -1.316202 0.137446 -0.427201 7 6 0 -1.323830 0.255520 -1.954620 8 1 0 -2.344872 0.390365 -2.327111 9 1 0 -0.729473 1.110180 -2.293963 10 1 0 -0.911056 -0.644519 -2.426868 11 1 0 -1.943768 -0.711082 -0.121767 12 1 0 -1.749985 1.032208 0.028909 13 8 0 1.044942 0.905472 -0.254749 14 6 0 0.894822 2.182164 0.119388 15 8 0 0.013604 2.658284 0.795605 16 1 0 1.732397 2.764300 -0.299165 17 1 0 0.496724 -1.009186 -0.294791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526851 0.000000 3 H 2.167717 1.095056 0.000000 4 H 2.176696 1.091855 1.778904 0.000000 5 H 2.154062 1.095931 1.772655 1.778253 0.000000 6 C 1.531951 2.566544 3.507372 2.817998 2.836464 7 C 2.567599 3.938027 4.731463 4.263773 4.240376 8 H 3.510742 4.736015 5.630901 4.934154 4.915037 9 H 2.863296 4.293157 4.957906 4.525888 4.826688 10 H 2.826181 4.245022 4.914029 4.804676 4.429257 11 H 2.124162 2.745998 3.752130 3.083491 2.568340 12 H 2.156661 2.796684 3.786879 2.605625 3.182652 13 O 1.468653 2.471917 2.661480 2.833997 3.403375 14 C 2.436693 3.032806 3.249907 2.898676 4.071019 15 O 2.840418 3.074339 3.501077 2.526306 4.036617 16 H 3.352675 3.995185 4.010053 3.912934 5.056486 17 H 1.095365 2.149636 2.491855 3.068710 2.463001 6 7 8 9 10 6 C 0.000000 7 C 1.531996 0.000000 8 H 2.175268 1.095199 0.000000 9 H 2.185238 1.094923 1.768826 0.000000 10 H 2.185013 1.097028 1.771092 1.769069 0.000000 11 H 1.098695 2.162868 2.497522 3.083820 2.526741 12 H 1.093985 2.172381 2.513301 2.538357 3.089669 13 O 2.488896 2.987152 4.006352 2.710876 3.308550 14 C 3.060761 3.596649 4.437513 3.100282 4.211265 15 O 3.101332 3.889183 4.522966 3.534717 4.706149 16 H 4.026253 4.286611 5.135392 3.574372 4.809887 17 H 2.149186 2.769284 3.763474 3.161007 2.580810 11 12 13 14 15 11 H 0.000000 12 H 1.760487 0.000000 13 O 3.400488 2.812141 0.000000 14 C 4.060372 2.885410 1.338827 0.000000 15 O 4.003187 2.518371 2.288942 1.208514 0.000000 16 H 5.062010 3.903173 1.982375 1.102543 2.040592 17 H 2.464712 3.052831 1.991999 3.242644 3.856515 16 17 16 H 0.000000 17 H 3.970655 0.000000 Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 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 -0.255160 0.780168 0.419492 2 6 0 0.627632 1.888371 -0.149579 3 1 0 1.365719 2.209017 0.593092 4 1 0 1.151943 1.557232 -1.048241 5 1 0 0.004910 2.753597 -0.403872 6 6 0 -1.290511 0.235677 -0.569675 7 6 0 -2.209216 -0.837539 0.022945 8 1 0 -2.953553 -1.159122 -0.713267 9 1 0 -1.644104 -1.722232 0.334110 10 1 0 -2.747784 -0.461489 0.901582 11 1 0 -1.892847 1.094549 -0.896264 12 1 0 -0.776878 -0.146283 -1.456856 13 8 0 0.554347 -0.290234 1.016048 14 6 0 1.375239 -1.023081 0.253468 15 8 0 1.558212 -0.933744 -0.937769 16 1 0 1.884817 -1.755329 0.901345 17 1 0 -0.780598 1.160312 1.302232 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2027546 2.2217017 1.7239254 ********************************************************************** 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) (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) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19371 -19.14106 -10.31538 -10.25314 -10.18759 Alpha occ. eigenvalues -- -10.18188 -10.17849 -1.09802 -1.01800 -0.80538 Alpha occ. eigenvalues -- -0.73744 -0.66943 -0.62832 -0.56219 -0.49837 Alpha occ. eigenvalues -- -0.48019 -0.46923 -0.44749 -0.42824 -0.41671 Alpha occ. eigenvalues -- -0.40203 -0.37672 -0.37077 -0.34917 -0.34563 Alpha occ. eigenvalues -- -0.33088 -0.29955 -0.27279 Alpha virt. eigenvalues -- 0.00838 0.08864 0.11081 0.12190 0.12981 Alpha virt. eigenvalues -- 0.14815 0.16164 0.16584 0.17518 0.18380 Alpha virt. eigenvalues -- 0.19009 0.21145 0.22371 0.24479 0.26221 Alpha virt. eigenvalues -- 0.28990 0.31669 0.47651 0.48560 0.49959 Alpha virt. eigenvalues -- 0.51155 0.54414 0.58885 0.59982 0.62854 Alpha virt. eigenvalues -- 0.64085 0.66108 0.68620 0.70673 0.75381 Alpha virt. eigenvalues -- 0.77653 0.81473 0.82577 0.84005 0.86446 Alpha virt. eigenvalues -- 0.88371 0.89832 0.90187 0.90582 0.92219 Alpha virt. eigenvalues -- 0.94625 0.95698 0.96097 0.98546 1.02993 Alpha virt. eigenvalues -- 1.04318 1.09190 1.13651 1.15134 1.26522 Alpha virt. eigenvalues -- 1.33614 1.36258 1.37826 1.48345 1.48696 Alpha virt. eigenvalues -- 1.52146 1.56679 1.59996 1.64833 1.68943 Alpha virt. eigenvalues -- 1.74822 1.78139 1.81329 1.83511 1.87231 Alpha virt. eigenvalues -- 1.88537 1.92102 1.95402 1.99243 2.01758 Alpha virt. eigenvalues -- 2.06615 2.09407 2.16779 2.18257 2.21868 Alpha virt. eigenvalues -- 2.27201 2.28769 2.33521 2.36076 2.38893 Alpha virt. eigenvalues -- 2.44343 2.49701 2.57093 2.61377 2.67195 Alpha virt. eigenvalues -- 2.73362 2.78172 2.91882 2.93544 3.07190 Alpha virt. eigenvalues -- 3.88316 3.97875 4.17906 4.20315 4.25466 Alpha virt. eigenvalues -- 4.39184 4.57108 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.743611 0.368606 -0.028204 -0.026933 -0.026534 0.371303 2 C 0.368606 5.156050 0.365965 0.372215 0.358168 -0.048272 3 H -0.028204 0.365965 0.560726 -0.028395 -0.026989 0.004933 4 H -0.026933 0.372215 -0.028395 0.511776 -0.024988 -0.007253 5 H -0.026534 0.358168 -0.026989 -0.024988 0.569994 -0.001904 6 C 0.371303 -0.048272 0.004933 -0.007253 -0.001904 5.064249 7 C -0.040370 0.004777 -0.000163 0.000041 -0.000050 0.363556 8 H 0.004029 -0.000120 0.000002 0.000000 -0.000003 -0.027665 9 H -0.006998 0.000138 0.000001 0.000005 -0.000004 -0.033577 10 H -0.003908 0.000009 0.000000 0.000006 -0.000006 -0.035860 11 H -0.033804 -0.002157 -0.000056 0.000202 0.002797 0.360564 12 H -0.031712 -0.006079 -0.000032 0.004170 0.000193 0.371626 13 O 0.189364 -0.037992 0.000779 -0.003730 0.002711 -0.041086 14 C -0.020535 -0.004253 0.000474 0.002100 0.000207 -0.004075 15 O 0.006164 -0.005392 -0.000065 0.009350 0.000185 -0.005106 16 H 0.006259 -0.000420 -0.000019 0.000193 0.000014 -0.000392 17 H 0.391669 -0.049237 -0.003871 0.004713 -0.002141 -0.052402 7 8 9 10 11 12 1 C -0.040370 0.004029 -0.006998 -0.003908 -0.033804 -0.031712 2 C 0.004777 -0.000120 0.000138 0.000009 -0.002157 -0.006079 3 H -0.000163 0.000002 0.000001 0.000000 -0.000056 -0.000032 4 H 0.000041 0.000000 0.000005 0.000006 0.000202 0.004170 5 H -0.000050 -0.000003 -0.000004 -0.000006 0.002797 0.000193 6 C 0.363556 -0.027665 -0.033577 -0.035860 0.360564 0.371626 7 C 5.064959 0.374111 0.379771 0.376702 -0.035761 -0.035909 8 H 0.374111 0.567253 -0.029965 -0.030869 -0.003323 -0.002483 9 H 0.379771 -0.029965 0.559561 -0.031744 0.005077 -0.003810 10 H 0.376702 -0.030869 -0.031744 0.578494 -0.004209 0.004639 11 H -0.035761 -0.003323 0.005077 -0.004209 0.603375 -0.031223 12 H -0.035909 -0.002483 -0.003810 0.004639 -0.031223 0.542630 13 O 0.000477 0.000127 0.004768 -0.000280 0.002834 -0.004736 14 C -0.000093 -0.000062 0.002437 -0.000056 0.000230 0.001984 15 O -0.000321 -0.000006 0.000026 -0.000006 0.000193 0.010074 16 H -0.000069 -0.000001 0.000162 -0.000007 0.000014 0.000195 17 H -0.004739 -0.000049 -0.000287 0.005331 -0.002440 0.005397 13 14 15 16 17 1 C 0.189364 -0.020535 0.006164 0.006259 0.391669 2 C -0.037992 -0.004253 -0.005392 -0.000420 -0.049237 3 H 0.000779 0.000474 -0.000065 -0.000019 -0.003871 4 H -0.003730 0.002100 0.009350 0.000193 0.004713 5 H 0.002711 0.000207 0.000185 0.000014 -0.002141 6 C -0.041086 -0.004075 -0.005106 -0.000392 -0.052402 7 C 0.000477 -0.000093 -0.000321 -0.000069 -0.004739 8 H 0.000127 -0.000062 -0.000006 -0.000001 -0.000049 9 H 0.004768 0.002437 0.000026 0.000162 -0.000287 10 H -0.000280 -0.000056 -0.000006 -0.000007 0.005331 11 H 0.002834 0.000230 0.000193 0.000014 -0.002440 12 H -0.004736 0.001984 0.010074 0.000195 0.005397 13 O 8.252253 0.262414 -0.068045 -0.084747 -0.041556 14 C 0.262414 4.457755 0.529991 0.373938 0.004156 15 O -0.068045 0.529991 8.000781 -0.053106 0.000008 16 H -0.084747 0.373938 -0.053106 0.625519 -0.000252 17 H -0.041556 0.004156 0.000008 -0.000252 0.601736 Mulliken charges: 1 1 C 0.137992 2 C -0.472005 3 H 0.154913 4 H 0.186527 5 H 0.148349 6 C -0.278639 7 C -0.446919 8 H 0.149024 9 H 0.154439 10 H 0.141765 11 H 0.137688 12 H 0.175076 13 O -0.433554 14 C 0.393386 15 O -0.424725 16 H 0.132717 17 H 0.143965 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.281956 2 C 0.017785 6 C 0.034125 7 C -0.001691 13 O -0.433554 14 C 0.526103 15 O -0.424725 Electronic spatial extent (au): = 816.6183 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1785 Y= 0.9775 Z= 1.1463 Tot= 1.9127 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.1492 YY= -40.8716 ZZ= -45.7713 XY= -0.2275 XZ= 3.2465 YZ= -1.6381 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1148 YY= 2.3924 ZZ= -2.5073 XY= -0.2275 XZ= 3.2465 YZ= -1.6381 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.2430 YYY= -5.0111 ZZZ= 0.0577 XYY= 3.7841 XXY= -0.5648 XXZ= 6.2174 XZZ= -1.0893 YZZ= 1.1523 YYZ= 3.6705 XYZ= -4.9412 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -537.0416 YYYY= -358.0226 ZZZZ= -160.1218 XXXY= -7.6672 XXXZ= 11.4054 YYYX= -13.6976 YYYZ= -3.0011 ZZZX= -2.2157 ZZZY= 2.5141 XXYY= -147.6323 XXZZ= -116.6884 YYZZ= -87.3174 XXYZ= -5.3496 YYXZ= 6.8914 ZZXY= 0.1123 N-N= 3.237517164016D+02 E-N=-1.456470054930D+03 KE= 3.437852421569D+02 B after Tr= 0.069472 -0.074402 -0.022566 Rot= 0.997455 -0.051153 -0.032766 0.037321 Ang= -8.18 deg. Final structure in terms of initial Z-matrix: C C,1,B1 H,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 H,2,B4,1,A3,3,D2,0 C,1,B5,2,A4,3,D3,0 C,6,B6,1,A5,2,D4,0 H,7,B7,6,A6,1,D5,0 H,7,B8,6,A7,1,D6,0 H,7,B9,6,A8,1,D7,0 H,6,B10,1,A9,2,D8,0 H,6,B11,1,A10,2,D9,0 O,1,B12,2,A11,3,D10,0 C,13,B13,1,A12,2,D11,0 O,14,B14,13,A13,1,D12,0 H,14,B15,13,A14,1,D13,0 H,1,B16,2,A15,3,D14,0 Variables: B1=1.52685147 B2=1.09505572 B3=1.09185524 B4=1.09593072 B5=1.53195105 B6=1.53199557 B7=1.09519859 B8=1.09492332 B9=1.09702834 B10=1.09869471 B11=1.09398465 B12=1.46865337 B13=1.33882685 B14=1.20851381 B15=1.10254339 B16=1.09536472 A1=110.45408027 A2=111.3632619 A3=109.32776201 A4=114.08363993 A5=113.85981957 A6=110.68486701 A7=111.49715646 A8=111.35141995 A9=106.53521043 A10=109.29403528 A11=111.20455603 A12=120.36745701 A13=127.8657939 A14=108.19317376 A15=109.01516913 D1=121.09450387 D2=-118.71858181 D3=-178.07161782 D4=-177.75191917 D5=177.62751682 D6=-62.46571178 D7=57.75388414 D8=-56.94796559 D9=58.11653302 D10=-50.1288133 D11=-64.02072615 D12=-0.41703212 D13=179.57931157 D14=60.31310907 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-31G(d)\C5H10O2\AVANAARTSEN\26-Jan-2 019\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\sec-Butyl formate \\0,1\C,0.1345918852,-0.1101686422,0.2532726904\C,0.1406318475,-0.2826 36963,1.7703401321\H,1.1634924089,-0.4224631006,2.1355139974\H,-0.2976 525841,0.5831441572,2.2708175766\H,-0.4389425792,-1.1739161066,2.03638 35628\C,-1.2548440407,0.138601764,-0.3420886346\C,-1.2624723077,0.2566 759323,-1.8695082654\H,-2.2835147939,0.3915209903,-2.2419985335\H,-0.6 681154859,1.1113358189,-2.2088510545\H,-0.8496984519,-0.6433634536,-2. 34175612\H,-1.8824106121,-0.7099264928,-0.0366544288\H,-1.688627539,1. 0333634005,0.1140208873\O,1.1062991999,0.9066277474,-0.1696371269\C,0. 9561795257,2.1833197158,0.2045005941\O,0.0749611168,2.659439975,0.8807 174582\H,1.7937547097,2.7654557546,-0.2140533011\H,0.5580819487,-1.008 0305026,-0.2096788468\\Version=EM64L-G09RevD.01\State=1-A\HF=-347.0104 422\RMSD=8.348e-09\RMSF=2.558e-05\Dipole=0.1021129,-0.706275,-0.238752 7\Quadrupole=1.0547339,-0.7173576,-0.3373762,1.9929974,0.6362353,-2.32 66934\PG=C01 [X(C5H10O2)]\\@ THE RARE EARTHS PERPLEX US IN OUR RESEARCHES, BAFFLE US IN OUR SPECULATIONS, AND HAUNT US IN OUR VERY DREAMS. THEY STRETCH LIKE AN UNKNOWN BEFORE US, MOCKING, MYSTIFYING, AND MURMURING STRANGE REVELATIONS AND POSSIBILITIES. -- SIR WILLIAM CROOKE, 1832-1919 Job cpu time: 0 days 0 hours 11 minutes 51.6 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Jan 26 19:05:03 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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; Structure from the checkpoint file: "/scratch/webmo-13362/324310/Gau-24427.chk" ----------------- sec-Butyl formate ----------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0732342763,-0.111324488,0.168160563 C,0,0.0792742386,-0.2837928088,1.6852280047 H,0,1.1021348,-0.4236189464,2.05040187 H,0,-0.359010193,0.5819883114,2.1857054492 H,0,-0.5003001881,-1.1750719524,1.9512714354 C,0,-1.3162016495,0.1374459182,-0.427200762 C,0,-1.3238299166,0.2555200865,-1.9546203928 H,0,-2.3448724028,0.3903651445,-2.3271106609 H,0,-0.7294730947,1.1101799731,-2.2939631819 H,0,-0.9110560607,-0.6445192994,-2.4268682474 H,0,-1.9437682209,-0.7110823386,-0.1217665562 H,0,-1.7499851478,1.0322075547,0.0289087599 O,0,1.044941591,0.9054719016,-0.2547492543 C,0,0.8948219168,2.18216387,0.1193884667 O,0,0.0136035079,2.6582841292,0.7956053308 H,0,1.7323971008,2.7642999088,-0.2991654285 H,0,0.4967243398,-1.0091863484,-0.2947909741 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5269 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.532 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.4687 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.0954 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0951 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0919 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0959 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.532 calculate D2E/DX2 analytically ! ! R9 R(6,11) 1.0987 calculate D2E/DX2 analytically ! ! R10 R(6,12) 1.094 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.0952 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.0949 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.097 calculate D2E/DX2 analytically ! ! R14 R(13,14) 1.3388 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.2085 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.1025 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 114.0836 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 111.2046 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 109.0152 calculate D2E/DX2 analytically ! ! A4 A(6,1,13) 112.0704 calculate D2E/DX2 analytically ! ! A5 A(6,1,17) 108.6332 calculate D2E/DX2 analytically ! ! A6 A(13,1,17) 100.9525 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.4541 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 111.3633 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 109.3278 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 108.8652 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 108.0098 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 108.7425 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 113.8598 calculate D2E/DX2 analytically ! ! A14 A(1,6,11) 106.5352 calculate D2E/DX2 analytically ! ! A15 A(1,6,12) 109.294 calculate D2E/DX2 analytically ! ! A16 A(7,6,11) 109.5024 calculate D2E/DX2 analytically ! ! A17 A(7,6,12) 110.5282 calculate D2E/DX2 analytically ! ! A18 A(11,6,12) 106.8143 calculate D2E/DX2 analytically ! ! A19 A(6,7,8) 110.6849 calculate D2E/DX2 analytically ! ! A20 A(6,7,9) 111.4972 calculate D2E/DX2 analytically ! ! A21 A(6,7,10) 111.3514 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 107.7317 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 107.7818 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 107.6222 calculate D2E/DX2 analytically ! ! A25 A(1,13,14) 120.3675 calculate D2E/DX2 analytically ! ! A26 A(13,14,15) 127.8658 calculate D2E/DX2 analytically ! ! A27 A(13,14,16) 108.1932 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 123.941 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -178.0716 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) -56.9771 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) 63.2098 calculate D2E/DX2 analytically ! ! D4 D(13,1,2,3) -50.1288 calculate D2E/DX2 analytically ! ! D5 D(13,1,2,4) 70.9657 calculate D2E/DX2 analytically ! ! D6 D(13,1,2,5) -168.8474 calculate D2E/DX2 analytically ! ! D7 D(17,1,2,3) 60.3131 calculate D2E/DX2 analytically ! ! D8 D(17,1,2,4) -178.5924 calculate D2E/DX2 analytically ! ! D9 D(17,1,2,5) -58.4055 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) -177.7519 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,11) -56.948 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,12) 58.1165 calculate D2E/DX2 analytically ! ! D13 D(13,1,6,7) 54.7493 calculate D2E/DX2 analytically ! ! D14 D(13,1,6,11) 175.5533 calculate D2E/DX2 analytically ! ! D15 D(13,1,6,12) -69.3822 calculate D2E/DX2 analytically ! ! D16 D(17,1,6,7) -55.926 calculate D2E/DX2 analytically ! ! D17 D(17,1,6,11) 64.878 calculate D2E/DX2 analytically ! ! D18 D(17,1,6,12) 179.9425 calculate D2E/DX2 analytically ! ! D19 D(2,1,13,14) -64.0207 calculate D2E/DX2 analytically ! ! D20 D(6,1,13,14) 65.0012 calculate D2E/DX2 analytically ! ! D21 D(17,1,13,14) -179.5545 calculate D2E/DX2 analytically ! ! D22 D(1,6,7,8) 177.6275 calculate D2E/DX2 analytically ! ! D23 D(1,6,7,9) -62.4657 calculate D2E/DX2 analytically ! ! D24 D(1,6,7,10) 57.7539 calculate D2E/DX2 analytically ! ! D25 D(11,6,7,8) 58.4978 calculate D2E/DX2 analytically ! ! D26 D(11,6,7,9) 178.4045 calculate D2E/DX2 analytically ! ! D27 D(11,6,7,10) -61.3759 calculate D2E/DX2 analytically ! ! D28 D(12,6,7,8) -58.9088 calculate D2E/DX2 analytically ! ! D29 D(12,6,7,9) 60.998 calculate D2E/DX2 analytically ! ! D30 D(12,6,7,10) -178.7824 calculate D2E/DX2 analytically ! ! D31 D(1,13,14,15) -0.417 calculate D2E/DX2 analytically ! ! D32 D(1,13,14,16) 179.5793 calculate D2E/DX2 analytically ! ! D33 D(13,14,15,16) 179.9958 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.073234 -0.111324 0.168161 2 6 0 0.079274 -0.283793 1.685228 3 1 0 1.102135 -0.423619 2.050402 4 1 0 -0.359010 0.581988 2.185705 5 1 0 -0.500300 -1.175072 1.951271 6 6 0 -1.316202 0.137446 -0.427201 7 6 0 -1.323830 0.255520 -1.954620 8 1 0 -2.344872 0.390365 -2.327111 9 1 0 -0.729473 1.110180 -2.293963 10 1 0 -0.911056 -0.644519 -2.426868 11 1 0 -1.943768 -0.711082 -0.121767 12 1 0 -1.749985 1.032208 0.028909 13 8 0 1.044942 0.905472 -0.254749 14 6 0 0.894822 2.182164 0.119388 15 8 0 0.013604 2.658284 0.795605 16 1 0 1.732397 2.764300 -0.299165 17 1 0 0.496724 -1.009186 -0.294791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526851 0.000000 3 H 2.167717 1.095056 0.000000 4 H 2.176696 1.091855 1.778904 0.000000 5 H 2.154062 1.095931 1.772655 1.778253 0.000000 6 C 1.531951 2.566544 3.507372 2.817998 2.836464 7 C 2.567599 3.938027 4.731463 4.263773 4.240376 8 H 3.510742 4.736015 5.630901 4.934154 4.915037 9 H 2.863296 4.293157 4.957906 4.525888 4.826688 10 H 2.826181 4.245022 4.914029 4.804676 4.429257 11 H 2.124162 2.745998 3.752130 3.083491 2.568340 12 H 2.156661 2.796684 3.786879 2.605625 3.182652 13 O 1.468653 2.471917 2.661480 2.833997 3.403375 14 C 2.436693 3.032806 3.249907 2.898676 4.071019 15 O 2.840418 3.074339 3.501077 2.526306 4.036617 16 H 3.352675 3.995185 4.010053 3.912934 5.056486 17 H 1.095365 2.149636 2.491855 3.068710 2.463001 6 7 8 9 10 6 C 0.000000 7 C 1.531996 0.000000 8 H 2.175268 1.095199 0.000000 9 H 2.185238 1.094923 1.768826 0.000000 10 H 2.185013 1.097028 1.771092 1.769069 0.000000 11 H 1.098695 2.162868 2.497522 3.083820 2.526741 12 H 1.093985 2.172381 2.513301 2.538357 3.089669 13 O 2.488896 2.987152 4.006352 2.710876 3.308550 14 C 3.060761 3.596649 4.437513 3.100282 4.211265 15 O 3.101332 3.889183 4.522966 3.534717 4.706149 16 H 4.026253 4.286611 5.135392 3.574372 4.809887 17 H 2.149186 2.769284 3.763474 3.161007 2.580810 11 12 13 14 15 11 H 0.000000 12 H 1.760487 0.000000 13 O 3.400488 2.812141 0.000000 14 C 4.060372 2.885410 1.338827 0.000000 15 O 4.003187 2.518371 2.288942 1.208514 0.000000 16 H 5.062010 3.903173 1.982375 1.102543 2.040592 17 H 2.464712 3.052831 1.991999 3.242644 3.856515 16 17 16 H 0.000000 17 H 3.970655 0.000000 Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 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 -0.255160 0.780168 0.419492 2 6 0 0.627632 1.888371 -0.149579 3 1 0 1.365719 2.209017 0.593092 4 1 0 1.151943 1.557232 -1.048241 5 1 0 0.004910 2.753597 -0.403872 6 6 0 -1.290511 0.235677 -0.569675 7 6 0 -2.209216 -0.837539 0.022945 8 1 0 -2.953553 -1.159122 -0.713267 9 1 0 -1.644104 -1.722232 0.334110 10 1 0 -2.747784 -0.461489 0.901582 11 1 0 -1.892847 1.094549 -0.896264 12 1 0 -0.776878 -0.146283 -1.456856 13 8 0 0.554347 -0.290234 1.016048 14 6 0 1.375239 -1.023081 0.253468 15 8 0 1.558212 -0.933744 -0.937769 16 1 0 1.884817 -1.755329 0.901345 17 1 0 -0.780598 1.160312 1.302232 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2027546 2.2217017 1.7239254 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 323.7517164016 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 125 RedAO= T EigKep= 3.45D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/324310/Gau-24427.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=32079007. 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) = -347.010442233 A.U. after 1 cycles NFock= 1 Conv=0.48D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 125 NBasis= 125 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 125 NOA= 28 NOB= 28 NVA= 97 NVB= 97 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=32017032. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 5.03D-15 1.85D-09 XBig12= 4.14D+01 2.49D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 5.03D-15 1.85D-09 XBig12= 9.38D+00 9.39D-01. 51 vectors produced by pass 2 Test12= 5.03D-15 1.85D-09 XBig12= 9.46D-02 3.26D-02. 51 vectors produced by pass 3 Test12= 5.03D-15 1.85D-09 XBig12= 1.88D-04 1.81D-03. 51 vectors produced by pass 4 Test12= 5.03D-15 1.85D-09 XBig12= 1.39D-07 4.30D-05. 23 vectors produced by pass 5 Test12= 5.03D-15 1.85D-09 XBig12= 9.17D-11 1.46D-06. 3 vectors produced by pass 6 Test12= 5.03D-15 1.85D-09 XBig12= 5.80D-14 3.26D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 281 with 54 vectors. Isotropic polarizability for W= 0.000000 57.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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) (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) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19371 -19.14106 -10.31538 -10.25314 -10.18759 Alpha occ. eigenvalues -- -10.18188 -10.17849 -1.09802 -1.01800 -0.80538 Alpha occ. eigenvalues -- -0.73744 -0.66943 -0.62832 -0.56219 -0.49837 Alpha occ. eigenvalues -- -0.48019 -0.46923 -0.44749 -0.42824 -0.41671 Alpha occ. eigenvalues -- -0.40203 -0.37672 -0.37077 -0.34917 -0.34563 Alpha occ. eigenvalues -- -0.33088 -0.29955 -0.27279 Alpha virt. eigenvalues -- 0.00838 0.08864 0.11081 0.12190 0.12981 Alpha virt. eigenvalues -- 0.14815 0.16164 0.16584 0.17518 0.18380 Alpha virt. eigenvalues -- 0.19009 0.21145 0.22371 0.24479 0.26221 Alpha virt. eigenvalues -- 0.28990 0.31669 0.47651 0.48560 0.49959 Alpha virt. eigenvalues -- 0.51155 0.54414 0.58885 0.59982 0.62854 Alpha virt. eigenvalues -- 0.64085 0.66108 0.68620 0.70673 0.75381 Alpha virt. eigenvalues -- 0.77653 0.81473 0.82577 0.84005 0.86446 Alpha virt. eigenvalues -- 0.88371 0.89832 0.90187 0.90582 0.92219 Alpha virt. eigenvalues -- 0.94625 0.95698 0.96097 0.98546 1.02993 Alpha virt. eigenvalues -- 1.04318 1.09190 1.13651 1.15134 1.26522 Alpha virt. eigenvalues -- 1.33614 1.36258 1.37826 1.48345 1.48696 Alpha virt. eigenvalues -- 1.52146 1.56679 1.59996 1.64833 1.68943 Alpha virt. eigenvalues -- 1.74822 1.78139 1.81329 1.83511 1.87231 Alpha virt. eigenvalues -- 1.88537 1.92102 1.95402 1.99243 2.01758 Alpha virt. eigenvalues -- 2.06615 2.09407 2.16779 2.18257 2.21868 Alpha virt. eigenvalues -- 2.27201 2.28769 2.33521 2.36076 2.38893 Alpha virt. eigenvalues -- 2.44343 2.49701 2.57093 2.61377 2.67195 Alpha virt. eigenvalues -- 2.73362 2.78172 2.91882 2.93544 3.07190 Alpha virt. eigenvalues -- 3.88316 3.97875 4.17906 4.20315 4.25466 Alpha virt. eigenvalues -- 4.39184 4.57108 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.743610 0.368606 -0.028204 -0.026933 -0.026534 0.371303 2 C 0.368606 5.156050 0.365965 0.372215 0.358168 -0.048272 3 H -0.028204 0.365965 0.560726 -0.028395 -0.026989 0.004933 4 H -0.026933 0.372215 -0.028395 0.511776 -0.024988 -0.007253 5 H -0.026534 0.358168 -0.026989 -0.024988 0.569994 -0.001904 6 C 0.371303 -0.048272 0.004933 -0.007253 -0.001904 5.064248 7 C -0.040370 0.004777 -0.000163 0.000041 -0.000050 0.363556 8 H 0.004029 -0.000120 0.000002 0.000000 -0.000003 -0.027665 9 H -0.006998 0.000138 0.000001 0.000005 -0.000004 -0.033577 10 H -0.003908 0.000009 0.000000 0.000006 -0.000006 -0.035860 11 H -0.033804 -0.002157 -0.000056 0.000202 0.002797 0.360564 12 H -0.031712 -0.006079 -0.000032 0.004170 0.000193 0.371626 13 O 0.189364 -0.037992 0.000779 -0.003730 0.002711 -0.041086 14 C -0.020535 -0.004253 0.000474 0.002100 0.000207 -0.004075 15 O 0.006164 -0.005392 -0.000065 0.009350 0.000185 -0.005106 16 H 0.006259 -0.000420 -0.000019 0.000193 0.000014 -0.000392 17 H 0.391670 -0.049237 -0.003871 0.004713 -0.002141 -0.052402 7 8 9 10 11 12 1 C -0.040370 0.004029 -0.006998 -0.003908 -0.033804 -0.031712 2 C 0.004777 -0.000120 0.000138 0.000009 -0.002157 -0.006079 3 H -0.000163 0.000002 0.000001 0.000000 -0.000056 -0.000032 4 H 0.000041 0.000000 0.000005 0.000006 0.000202 0.004170 5 H -0.000050 -0.000003 -0.000004 -0.000006 0.002797 0.000193 6 C 0.363556 -0.027665 -0.033577 -0.035860 0.360564 0.371626 7 C 5.064959 0.374111 0.379771 0.376702 -0.035761 -0.035909 8 H 0.374111 0.567253 -0.029965 -0.030869 -0.003323 -0.002483 9 H 0.379771 -0.029965 0.559561 -0.031744 0.005077 -0.003810 10 H 0.376702 -0.030869 -0.031744 0.578494 -0.004209 0.004639 11 H -0.035761 -0.003323 0.005077 -0.004209 0.603376 -0.031223 12 H -0.035909 -0.002483 -0.003810 0.004639 -0.031223 0.542631 13 O 0.000477 0.000127 0.004768 -0.000280 0.002834 -0.004736 14 C -0.000093 -0.000062 0.002437 -0.000056 0.000230 0.001984 15 O -0.000321 -0.000006 0.000026 -0.000006 0.000193 0.010074 16 H -0.000069 -0.000001 0.000162 -0.000007 0.000014 0.000195 17 H -0.004739 -0.000049 -0.000287 0.005331 -0.002440 0.005397 13 14 15 16 17 1 C 0.189364 -0.020535 0.006164 0.006259 0.391670 2 C -0.037992 -0.004253 -0.005392 -0.000420 -0.049237 3 H 0.000779 0.000474 -0.000065 -0.000019 -0.003871 4 H -0.003730 0.002100 0.009350 0.000193 0.004713 5 H 0.002711 0.000207 0.000185 0.000014 -0.002141 6 C -0.041086 -0.004075 -0.005106 -0.000392 -0.052402 7 C 0.000477 -0.000093 -0.000321 -0.000069 -0.004739 8 H 0.000127 -0.000062 -0.000006 -0.000001 -0.000049 9 H 0.004768 0.002437 0.000026 0.000162 -0.000287 10 H -0.000280 -0.000056 -0.000006 -0.000007 0.005331 11 H 0.002834 0.000230 0.000193 0.000014 -0.002440 12 H -0.004736 0.001984 0.010074 0.000195 0.005397 13 O 8.252253 0.262414 -0.068045 -0.084747 -0.041556 14 C 0.262414 4.457756 0.529991 0.373938 0.004156 15 O -0.068045 0.529991 8.000781 -0.053106 0.000008 16 H -0.084747 0.373938 -0.053106 0.625519 -0.000252 17 H -0.041556 0.004156 0.000008 -0.000252 0.601736 Mulliken charges: 1 1 C 0.137992 2 C -0.472005 3 H 0.154913 4 H 0.186527 5 H 0.148349 6 C -0.278638 7 C -0.446919 8 H 0.149024 9 H 0.154439 10 H 0.141765 11 H 0.137687 12 H 0.175076 13 O -0.433554 14 C 0.393386 15 O -0.424725 16 H 0.132718 17 H 0.143964 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.281957 2 C 0.017784 6 C 0.034125 7 C -0.001691 13 O -0.433554 14 C 0.526103 15 O -0.424725 APT charges: 1 1 C 0.562221 2 C -0.015764 3 H -0.018188 4 H 0.029116 5 H -0.006100 6 C 0.036811 7 C 0.085560 8 H -0.030691 9 H -0.013750 10 H -0.027644 11 H -0.038417 12 H 0.001499 13 O -0.861202 14 C 1.052142 15 O -0.656101 16 H -0.036262 17 H -0.063230 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.498991 2 C -0.010936 6 C -0.000106 7 C 0.013475 13 O -0.861202 14 C 1.015879 15 O -0.656101 Electronic spatial extent (au): = 816.6183 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1785 Y= 0.9775 Z= 1.1463 Tot= 1.9127 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.1493 YY= -40.8716 ZZ= -45.7713 XY= -0.2275 XZ= 3.2465 YZ= -1.6381 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1148 YY= 2.3924 ZZ= -2.5073 XY= -0.2275 XZ= 3.2465 YZ= -1.6381 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.2430 YYY= -5.0111 ZZZ= 0.0577 XYY= 3.7841 XXY= -0.5648 XXZ= 6.2174 XZZ= -1.0893 YZZ= 1.1523 YYZ= 3.6705 XYZ= -4.9412 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -537.0417 YYYY= -358.0226 ZZZZ= -160.1218 XXXY= -7.6672 XXXZ= 11.4054 YYYX= -13.6976 YYYZ= -3.0011 ZZZX= -2.2157 ZZZY= 2.5141 XXYY= -147.6323 XXZZ= -116.6884 YYZZ= -87.3174 XXYZ= -5.3496 YYXZ= 6.8914 ZZXY= 0.1123 N-N= 3.237517164016D+02 E-N=-1.456470050524D+03 KE= 3.437852415634D+02 Exact polarizability: 60.076 -3.805 59.122 -0.331 -0.867 53.976 Approx polarizability: 75.539 -8.385 75.688 -4.978 0.788 88.568 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -17.5320 -0.0009 -0.0008 -0.0006 6.8845 16.4083 Low frequencies --- 64.9253 136.5488 193.7505 Diagonal vibrational polarizability: 16.1123680 13.5535074 3.4302543 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 64.7878 136.5243 193.7467 Red. masses -- 3.8029 2.1668 1.7992 Frc consts -- 0.0094 0.0238 0.0398 IR Inten -- 1.1510 1.2309 2.1600 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.07 0.03 0.00 -0.03 0.02 0.01 0.03 -0.02 2 6 0.02 0.08 0.04 -0.08 0.07 0.10 0.07 -0.01 0.01 3 1 -0.05 0.15 0.08 -0.18 0.15 0.17 0.05 -0.04 0.04 4 1 0.10 0.04 0.10 0.04 0.14 0.15 0.10 -0.03 0.03 5 1 0.01 0.04 -0.07 -0.15 0.01 0.05 0.11 0.02 -0.02 6 6 0.04 0.07 0.01 0.09 -0.09 -0.05 0.05 -0.04 -0.03 7 6 0.22 -0.16 -0.11 -0.07 0.07 -0.02 0.10 -0.03 0.07 8 1 0.18 -0.08 -0.10 0.12 -0.12 -0.13 0.36 -0.42 -0.02 9 1 0.36 -0.16 -0.37 -0.16 0.15 0.37 0.20 0.18 0.51 10 1 0.28 -0.41 0.03 -0.31 0.31 -0.26 -0.20 0.15 -0.19 11 1 -0.11 0.04 0.19 0.19 -0.09 -0.24 0.03 -0.10 -0.13 12 1 0.03 0.28 -0.08 0.18 -0.24 0.07 0.10 -0.10 0.03 13 8 0.05 0.11 0.05 0.11 0.05 0.01 -0.07 -0.01 0.01 14 6 -0.09 -0.01 0.02 0.06 0.02 -0.01 -0.13 -0.04 -0.03 15 8 -0.25 -0.15 -0.02 -0.09 -0.11 -0.05 -0.04 0.11 -0.01 16 1 -0.03 0.04 0.03 0.19 0.12 0.00 -0.27 -0.20 -0.11 17 1 0.00 0.07 0.02 -0.07 -0.11 0.01 -0.02 0.06 -0.05 4 5 6 A A A Frequencies -- 215.6725 225.6632 245.6037 Red. masses -- 1.5117 2.0403 1.4884 Frc consts -- 0.0414 0.0612 0.0529 IR Inten -- 2.0554 5.4201 1.2027 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.04 -0.01 0.04 0.00 0.01 -0.02 -0.04 2 6 -0.02 0.07 0.06 -0.10 0.12 0.01 -0.01 0.04 0.03 3 1 -0.37 0.37 0.28 0.17 -0.14 -0.15 0.13 -0.17 -0.03 4 1 0.38 -0.01 0.33 -0.42 0.33 -0.25 -0.17 0.21 -0.13 5 1 -0.10 -0.10 -0.35 -0.12 0.24 0.46 0.00 0.13 0.32 6 6 -0.01 0.00 -0.03 -0.02 0.06 0.02 0.09 -0.10 -0.07 7 6 0.04 0.02 0.08 0.04 0.00 0.02 0.02 0.02 0.04 8 1 -0.12 0.09 0.21 0.15 -0.15 -0.02 -0.28 0.29 0.22 9 1 0.04 -0.02 -0.05 0.12 0.10 0.15 -0.10 -0.16 -0.25 10 1 0.22 0.03 0.19 -0.08 0.02 -0.07 0.37 0.03 0.25 11 1 -0.03 -0.03 -0.05 -0.06 0.04 0.04 0.14 -0.12 -0.22 12 1 -0.03 -0.04 -0.03 -0.02 0.09 0.00 0.14 -0.23 0.01 13 8 -0.03 0.00 -0.06 0.00 0.01 -0.07 0.00 0.02 0.03 14 6 -0.04 -0.06 -0.03 -0.04 -0.10 -0.01 -0.06 -0.02 0.00 15 8 0.08 -0.05 -0.01 0.13 -0.12 0.02 -0.05 0.05 0.01 16 1 -0.17 -0.12 0.00 -0.24 -0.19 0.05 -0.12 -0.10 -0.04 17 1 -0.06 -0.03 -0.04 0.02 -0.02 0.05 -0.06 -0.03 -0.08 7 8 9 A A A Frequencies -- 273.9916 381.5082 462.3385 Red. masses -- 2.2517 2.9887 2.5797 Frc consts -- 0.0996 0.2563 0.3249 IR Inten -- 7.2782 7.3346 3.4827 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 -0.09 -0.03 0.07 -0.03 -0.09 0.11 0.17 2 6 0.09 -0.03 0.11 0.16 0.00 0.08 -0.02 -0.06 -0.01 3 1 0.15 -0.34 0.19 0.14 -0.28 0.22 0.11 -0.03 -0.14 4 1 0.04 0.09 0.04 0.21 -0.04 0.13 -0.15 -0.33 0.02 5 1 0.25 0.15 0.31 0.41 0.19 0.10 0.10 -0.02 -0.14 6 6 -0.07 0.01 -0.09 -0.09 -0.10 0.06 0.13 -0.03 0.10 7 6 0.06 0.00 0.08 -0.16 -0.14 -0.02 0.04 0.00 -0.01 8 1 0.01 -0.15 0.20 -0.11 -0.02 -0.13 0.03 0.17 -0.07 9 1 0.17 0.09 0.13 -0.23 -0.20 -0.07 -0.06 -0.09 -0.11 10 1 0.12 0.05 0.10 -0.24 -0.21 -0.03 0.05 -0.05 0.02 11 1 -0.12 -0.02 -0.07 -0.11 -0.14 0.00 0.19 -0.15 -0.31 12 1 -0.10 -0.01 -0.10 -0.09 -0.13 0.07 0.44 -0.20 0.36 13 8 -0.11 -0.02 -0.07 0.09 0.19 -0.03 -0.12 0.01 -0.06 14 6 0.09 0.12 0.02 -0.07 0.00 -0.04 -0.03 0.09 -0.07 15 8 -0.02 -0.08 -0.01 0.07 -0.02 -0.02 0.06 -0.08 -0.07 16 1 0.37 0.41 0.13 -0.30 -0.14 -0.02 0.01 0.20 0.03 17 1 -0.10 -0.01 -0.10 -0.02 0.10 -0.03 -0.04 0.12 0.20 10 11 12 A A A Frequencies -- 502.5174 733.4414 793.2573 Red. masses -- 3.1241 2.3224 3.1298 Frc consts -- 0.4648 0.7361 1.1604 IR Inten -- 10.4339 2.9820 13.8909 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.06 -0.05 0.10 -0.13 -0.05 -0.01 0.02 0.06 2 6 0.11 0.23 -0.06 -0.03 -0.09 0.02 0.05 0.07 -0.02 3 1 0.01 0.35 -0.01 -0.12 -0.06 0.10 0.13 0.16 -0.13 4 1 0.19 0.46 -0.09 0.04 0.14 -0.02 -0.04 0.03 -0.06 5 1 -0.09 0.12 0.04 -0.19 -0.17 0.16 0.01 0.04 -0.05 6 6 0.03 -0.06 0.11 0.12 -0.05 0.10 0.02 -0.05 -0.10 7 6 -0.09 -0.10 0.00 0.04 0.02 0.01 -0.02 -0.05 -0.01 8 1 0.02 0.07 -0.18 0.09 0.24 -0.14 -0.18 -0.03 0.15 9 1 -0.21 -0.19 -0.04 -0.26 -0.14 0.11 -0.21 -0.09 0.22 10 1 -0.23 -0.18 -0.04 -0.05 0.17 -0.11 0.14 0.33 -0.08 11 1 0.01 -0.12 0.01 0.01 0.05 0.57 -0.20 -0.02 0.35 12 1 0.01 -0.14 0.14 -0.16 0.25 -0.19 -0.14 0.32 -0.35 13 8 -0.14 -0.14 -0.03 -0.08 0.10 -0.09 -0.05 -0.03 0.26 14 6 0.04 0.01 0.03 -0.08 0.09 0.00 -0.05 0.09 -0.10 15 8 -0.05 -0.01 0.02 0.01 -0.02 0.01 0.10 -0.08 -0.12 16 1 0.22 0.15 0.05 -0.14 0.15 0.10 -0.02 0.08 -0.15 17 1 0.24 0.17 -0.04 0.01 -0.02 -0.14 -0.19 0.08 -0.08 13 14 15 A A A Frequencies -- 832.6182 879.2777 985.8597 Red. masses -- 1.6147 2.2072 1.3348 Frc consts -- 0.6595 1.0054 0.7644 IR Inten -- 2.5405 14.3657 6.5758 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.07 -0.03 0.13 -0.06 0.15 0.01 0.09 -0.01 2 6 0.01 -0.06 0.00 0.07 0.01 0.06 -0.02 -0.10 -0.02 3 1 -0.12 0.06 0.07 0.26 0.40 -0.30 -0.25 -0.11 0.21 4 1 0.09 0.27 -0.07 -0.20 -0.11 -0.06 0.16 0.28 -0.05 5 1 -0.25 -0.19 0.18 -0.21 -0.22 -0.03 -0.19 -0.14 0.23 6 6 -0.05 0.05 0.01 -0.02 0.02 -0.13 0.00 0.05 -0.01 7 6 -0.03 0.03 0.01 -0.09 -0.08 -0.01 -0.02 -0.07 -0.03 8 1 0.10 -0.15 -0.04 -0.27 -0.34 0.28 -0.21 -0.08 0.17 9 1 0.32 0.17 -0.22 0.06 0.05 0.10 -0.13 -0.07 0.18 10 1 -0.10 -0.36 0.13 0.13 0.06 0.06 0.16 0.25 -0.05 11 1 0.24 0.12 -0.30 0.05 0.08 -0.10 -0.12 -0.07 -0.12 12 1 -0.04 -0.32 0.18 0.05 0.06 -0.10 0.31 0.22 0.10 13 8 -0.03 0.04 0.09 -0.02 0.05 -0.11 0.01 0.00 0.00 14 6 -0.05 0.07 -0.04 -0.03 0.04 0.02 0.02 -0.02 0.00 15 8 0.04 -0.04 -0.05 -0.02 0.01 0.04 0.00 0.00 0.00 16 1 -0.07 0.07 -0.03 -0.10 0.07 0.10 0.03 -0.03 -0.01 17 1 0.10 0.13 -0.10 0.09 -0.14 0.17 0.30 0.35 0.06 16 17 18 A A A Frequencies -- 1016.3529 1037.0720 1041.0479 Red. masses -- 1.4075 2.1901 2.0277 Frc consts -- 0.8566 1.3878 1.2948 IR Inten -- 7.7815 1.3361 1.2262 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.09 -0.02 0.03 0.07 -0.07 -0.01 -0.05 0.06 2 6 0.03 -0.06 0.08 -0.06 -0.03 0.04 0.04 0.02 -0.03 3 1 0.12 0.27 -0.16 0.01 -0.06 -0.02 -0.03 0.01 0.04 4 1 -0.21 -0.06 -0.05 -0.13 -0.19 0.06 0.12 0.14 -0.03 5 1 -0.29 -0.29 0.07 0.01 -0.01 -0.04 0.02 0.03 0.03 6 6 -0.07 -0.01 -0.05 0.13 0.10 -0.06 -0.11 -0.10 0.05 7 6 0.07 0.02 0.04 -0.08 -0.08 0.09 0.07 0.07 -0.09 8 1 0.20 0.35 -0.24 0.02 -0.05 -0.03 -0.03 0.02 0.04 9 1 -0.21 -0.18 -0.04 -0.07 -0.11 -0.01 0.09 0.13 0.00 10 1 -0.16 0.00 -0.09 -0.21 -0.27 0.09 0.20 0.23 -0.08 11 1 -0.37 -0.26 -0.17 0.19 0.19 0.03 -0.15 -0.15 -0.01 12 1 -0.16 -0.15 -0.04 0.01 0.09 -0.12 -0.03 -0.09 0.09 13 8 0.01 0.00 0.01 -0.03 -0.03 0.01 -0.02 -0.01 -0.02 14 6 0.02 -0.01 0.00 0.14 0.10 0.03 0.12 0.13 0.03 15 8 0.00 0.00 0.00 -0.03 -0.03 -0.02 -0.04 -0.03 0.00 16 1 0.00 -0.04 -0.02 -0.51 -0.51 -0.15 -0.62 -0.50 -0.10 17 1 0.00 0.07 -0.03 -0.13 0.00 -0.14 0.13 0.02 0.12 19 20 21 A A A Frequencies -- 1143.4515 1164.5543 1208.8021 Red. masses -- 2.1296 1.8987 2.5125 Frc consts -- 1.6405 1.5171 2.1630 IR Inten -- 8.0135 3.5838 72.1875 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.17 -0.05 0.19 0.00 0.01 0.03 0.02 0.23 2 6 -0.06 -0.04 0.08 -0.14 0.03 0.00 -0.02 -0.02 -0.09 3 1 0.04 -0.04 -0.02 -0.06 -0.39 0.11 -0.22 -0.19 0.19 4 1 -0.21 -0.28 0.09 0.00 -0.33 0.22 0.28 0.23 0.00 5 1 -0.05 -0.06 -0.03 0.31 0.29 -0.16 0.09 0.13 0.15 6 6 0.02 -0.15 0.06 -0.06 0.03 -0.05 0.03 -0.06 -0.16 7 6 -0.05 0.07 -0.10 0.03 -0.02 0.00 -0.01 0.05 0.08 8 1 -0.11 -0.31 0.14 0.01 0.10 -0.03 0.20 0.06 -0.15 9 1 0.35 0.33 -0.08 -0.13 -0.11 0.04 0.02 -0.03 -0.19 10 1 0.20 -0.01 0.09 -0.02 0.08 -0.07 -0.24 -0.28 0.07 11 1 0.05 -0.03 0.30 -0.13 -0.09 -0.22 -0.10 -0.04 0.13 12 1 -0.31 -0.10 -0.15 -0.10 -0.13 -0.01 -0.26 -0.02 -0.34 13 8 -0.03 0.00 0.00 0.01 -0.04 0.02 -0.07 0.07 -0.02 14 6 0.03 -0.05 0.00 -0.07 0.08 0.00 0.10 -0.11 -0.02 15 8 0.00 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.02 -0.02 16 1 0.12 0.00 -0.01 -0.04 0.12 0.02 0.07 -0.05 0.06 17 1 0.05 0.30 -0.13 0.43 -0.07 0.17 0.02 0.28 0.11 22 23 24 A A A Frequencies -- 1215.7512 1321.4636 1351.7271 Red. masses -- 3.8416 1.2317 1.2723 Frc consts -- 3.3455 1.2672 1.3697 IR Inten -- 287.6503 15.7456 3.4756 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.14 0.03 -0.01 0.06 0.05 0.06 0.04 0.03 2 6 0.04 -0.04 -0.05 0.01 -0.02 -0.03 0.01 -0.02 -0.05 3 1 -0.16 0.03 0.11 -0.09 0.02 0.06 -0.12 -0.10 0.11 4 1 0.11 0.19 -0.08 0.04 0.04 -0.03 0.09 0.04 -0.02 5 1 -0.12 -0.08 0.19 -0.03 0.00 0.11 -0.05 -0.01 0.12 6 6 0.07 -0.10 -0.08 -0.03 0.02 0.01 0.07 0.07 0.05 7 6 -0.05 0.07 0.05 0.06 -0.06 -0.03 -0.02 0.01 -0.05 8 1 0.15 -0.09 -0.09 -0.09 0.11 0.05 -0.12 -0.13 0.11 9 1 0.19 0.12 -0.22 -0.15 -0.13 0.16 0.01 0.07 0.08 10 1 -0.15 -0.28 0.13 0.06 0.20 -0.13 0.06 -0.06 0.05 11 1 -0.06 -0.04 0.28 0.47 0.38 0.00 -0.43 -0.35 -0.14 12 1 -0.05 0.16 -0.25 -0.48 -0.41 -0.06 -0.21 -0.18 0.01 13 8 0.18 -0.18 -0.07 0.02 -0.03 -0.02 0.00 0.00 0.00 14 6 -0.20 0.22 0.03 -0.01 0.01 0.00 0.00 0.00 0.00 15 8 0.01 -0.03 0.07 0.00 0.00 0.01 0.00 0.00 0.00 16 1 -0.16 0.20 0.00 -0.01 0.03 0.02 -0.02 0.02 0.03 17 1 0.18 -0.13 0.28 -0.20 0.04 -0.05 -0.47 -0.47 -0.07 25 26 27 A A A Frequencies -- 1414.5223 1424.0420 1433.2172 Red. masses -- 1.2497 1.3889 1.1950 Frc consts -- 1.4733 1.6595 1.4462 IR Inten -- 3.0627 5.3386 3.1275 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 -0.02 0.10 0.05 0.03 -0.02 0.02 -0.02 2 6 0.03 0.00 -0.03 -0.04 -0.03 -0.01 0.04 0.04 -0.02 3 1 -0.12 -0.09 0.15 0.00 0.03 -0.06 -0.08 -0.16 0.18 4 1 -0.03 -0.11 -0.02 0.13 0.05 0.05 -0.11 -0.20 -0.02 5 1 -0.16 -0.10 0.12 0.09 0.08 0.07 -0.23 -0.14 0.05 6 6 -0.05 -0.05 -0.01 -0.11 -0.06 -0.01 0.01 -0.01 0.00 7 6 0.00 -0.01 0.02 0.01 0.01 0.02 -0.02 -0.02 0.01 8 1 0.05 0.08 -0.06 0.03 0.06 -0.02 0.05 0.09 -0.10 9 1 0.05 0.00 -0.06 0.03 -0.02 -0.09 0.11 0.04 -0.03 10 1 -0.02 0.07 -0.03 -0.08 0.03 -0.04 0.06 0.11 0.00 11 1 0.21 0.16 0.04 0.13 0.13 0.05 0.07 0.03 -0.02 12 1 0.15 0.15 0.02 0.44 0.28 0.16 -0.04 0.03 -0.04 13 8 -0.05 0.05 0.01 0.02 -0.03 -0.01 -0.01 0.00 0.03 14 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.04 -0.04 0.00 15 8 0.01 -0.01 0.01 0.00 0.01 -0.01 -0.01 0.02 -0.06 16 1 0.27 -0.19 -0.42 -0.15 0.12 0.27 -0.36 0.24 0.66 17 1 0.05 -0.61 0.28 -0.58 -0.05 -0.34 0.18 -0.21 0.19 28 29 30 A A A Frequencies -- 1435.1605 1443.8261 1513.1725 Red. masses -- 1.2592 1.2478 1.0592 Frc consts -- 1.5280 1.5326 1.4289 IR Inten -- 12.1687 1.8511 0.4630 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 -0.03 0.01 -0.02 0.02 -0.01 -0.02 -0.01 2 6 -0.05 -0.11 0.04 -0.01 0.01 -0.01 0.00 -0.01 -0.03 3 1 0.07 0.35 -0.27 0.01 -0.03 0.00 -0.08 0.32 -0.08 4 1 0.14 0.48 -0.07 0.03 -0.03 0.03 0.10 -0.29 0.14 5 1 0.42 0.20 -0.13 0.00 0.02 0.02 0.06 0.18 0.44 6 6 0.01 0.00 0.01 0.02 0.02 0.00 0.00 -0.02 0.05 7 6 -0.02 -0.02 0.00 -0.09 -0.09 0.04 -0.01 0.01 -0.01 8 1 0.02 0.06 -0.07 0.18 0.34 -0.39 0.08 0.00 -0.09 9 1 0.09 0.05 0.00 0.48 0.23 -0.11 -0.08 0.01 0.15 10 1 0.07 0.09 0.00 0.27 0.46 0.00 0.13 -0.11 0.13 11 1 0.04 0.01 -0.01 -0.09 -0.07 -0.04 0.16 -0.08 -0.43 12 1 -0.10 -0.03 -0.05 -0.04 -0.03 -0.01 -0.18 0.38 -0.24 13 8 -0.02 0.01 0.02 0.01 -0.01 -0.01 0.00 0.00 0.00 14 6 0.02 -0.02 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 15 8 0.00 0.01 -0.02 0.00 -0.01 0.02 0.00 0.00 0.00 16 1 -0.08 0.05 0.16 0.07 -0.04 -0.15 0.00 0.00 0.00 17 1 0.17 -0.36 0.24 -0.12 0.15 -0.12 0.03 0.05 -0.02 31 32 33 A A A Frequencies -- 1518.6041 1529.4790 1535.1133 Red. masses -- 1.0614 1.0410 1.0627 Frc consts -- 1.4422 1.4347 1.4755 IR Inten -- 9.8167 5.0109 7.3023 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 -0.01 -0.01 0.00 0.01 0.01 0.00 2 6 0.01 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.21 0.40 0.02 0.02 0.03 -0.03 0.01 -0.02 0.00 4 1 -0.05 -0.32 0.06 0.04 -0.04 0.04 0.02 0.00 0.01 5 1 0.14 0.22 0.44 -0.01 0.02 0.06 -0.02 -0.01 0.00 6 6 0.01 0.03 -0.04 0.02 -0.01 0.00 -0.02 0.00 -0.04 7 6 0.00 0.00 0.01 0.03 -0.03 -0.01 -0.02 0.00 -0.05 8 1 -0.03 -0.06 0.05 -0.45 0.48 0.25 0.07 0.27 -0.23 9 1 0.03 -0.03 -0.14 0.35 0.26 0.17 -0.08 0.18 0.60 10 1 -0.06 0.09 -0.08 -0.44 -0.17 -0.22 0.29 -0.39 0.32 11 1 -0.17 0.04 0.38 -0.01 -0.05 -0.04 -0.04 0.08 0.23 12 1 0.17 -0.34 0.23 -0.01 0.07 -0.06 0.15 -0.15 0.12 13 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.01 17 1 0.09 0.01 0.02 0.04 0.02 0.01 0.01 -0.02 0.01 34 35 36 A A A Frequencies -- 1538.4932 1818.9198 3045.1971 Red. masses -- 1.0528 9.0292 1.0892 Frc consts -- 1.4682 17.6007 5.9510 IR Inten -- 3.8109 240.6090 89.6130 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.01 0.01 -0.02 0.04 0.00 0.00 0.00 2 6 -0.05 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 3 1 0.42 -0.17 -0.38 0.00 -0.03 0.01 0.00 0.00 0.00 4 1 0.57 -0.05 0.37 -0.02 0.10 -0.03 0.00 0.00 -0.01 5 1 -0.28 -0.10 0.21 0.06 0.02 -0.09 0.00 0.00 0.00 6 6 0.01 0.01 -0.01 0.00 0.01 0.01 0.00 0.01 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 -0.05 0.01 -0.01 0.01 0.00 0.02 0.01 0.02 9 1 -0.01 -0.03 -0.06 0.01 0.01 0.03 -0.02 0.03 -0.01 10 1 0.00 0.05 -0.02 0.01 0.00 0.01 0.02 -0.01 -0.03 11 1 -0.02 0.03 0.10 -0.02 -0.04 -0.09 0.05 -0.07 0.03 12 1 0.00 -0.11 0.05 -0.08 0.03 -0.04 -0.01 0.01 0.01 13 8 0.00 0.00 0.00 0.02 -0.01 -0.06 0.00 0.00 0.00 14 6 0.00 0.00 0.01 -0.14 -0.01 0.66 -0.04 0.06 -0.05 15 8 0.00 0.00 -0.01 0.07 0.03 -0.44 0.00 0.00 0.00 16 1 0.00 0.00 0.01 0.35 -0.37 -0.06 0.47 -0.66 0.57 17 1 0.05 -0.05 0.06 -0.09 0.13 -0.10 0.02 -0.01 -0.03 37 38 39 A A A Frequencies -- 3046.8512 3050.4951 3062.6520 Red. masses -- 1.0689 1.0379 1.0414 Frc consts -- 5.8465 5.6902 5.7553 IR Inten -- 12.9804 25.0028 19.9131 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.05 0.00 3 1 0.06 0.02 0.06 -0.01 0.00 -0.01 0.40 0.16 0.41 4 1 0.03 -0.02 -0.06 -0.01 0.00 0.01 0.17 -0.12 -0.30 5 1 -0.08 0.11 -0.03 0.01 -0.01 0.00 -0.38 0.51 -0.15 6 6 -0.03 0.05 -0.04 0.00 0.00 0.00 0.01 -0.01 0.00 7 6 0.01 0.00 0.00 0.04 0.02 -0.03 0.00 0.00 0.00 8 1 -0.06 -0.03 -0.07 -0.33 -0.14 -0.35 0.01 0.00 0.01 9 1 -0.02 0.04 -0.01 0.26 -0.39 0.13 0.01 -0.02 0.01 10 1 -0.03 0.02 0.06 -0.34 0.26 0.57 0.00 0.00 0.00 11 1 0.52 -0.72 0.27 -0.03 0.04 -0.01 -0.09 0.12 -0.05 12 1 -0.14 0.11 0.21 0.02 -0.02 -0.04 0.00 -0.01 -0.01 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.04 0.06 -0.05 0.03 -0.04 0.03 0.00 0.00 0.00 17 1 -0.02 0.01 0.03 0.03 -0.02 -0.04 0.11 -0.08 -0.18 40 41 42 A A A Frequencies -- 3074.7911 3106.7934 3124.8863 Red. masses -- 1.0829 1.0968 1.0994 Frc consts -- 6.0319 6.2377 6.3254 IR Inten -- 23.6516 7.9896 40.0836 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 -0.06 -0.01 0.00 0.01 0.00 0.00 0.01 2 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.05 -0.02 0.03 3 1 0.07 0.03 0.08 -0.01 0.00 -0.01 -0.33 -0.15 -0.34 4 1 0.09 -0.06 -0.15 -0.02 0.01 0.03 -0.03 0.02 0.08 5 1 -0.07 0.10 -0.03 -0.01 0.02 -0.01 -0.28 0.39 -0.11 6 6 -0.01 0.01 0.01 -0.03 0.02 0.03 -0.02 0.02 0.03 7 6 0.00 0.00 0.00 0.01 -0.05 -0.05 0.02 0.01 0.04 8 1 -0.01 0.00 -0.01 0.32 0.12 0.31 -0.30 -0.13 -0.30 9 1 0.01 -0.01 0.00 -0.22 0.33 -0.13 -0.08 0.13 -0.04 10 1 -0.02 0.01 0.03 -0.27 0.19 0.44 0.13 -0.08 -0.19 11 1 -0.02 0.02 -0.01 0.07 -0.10 0.04 0.04 -0.05 0.02 12 1 0.11 -0.08 -0.18 0.24 -0.19 -0.42 0.21 -0.16 -0.36 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.02 -0.03 0.02 -0.01 0.01 -0.01 0.00 0.00 0.00 17 1 -0.45 0.32 0.76 0.06 -0.04 -0.10 0.04 -0.03 -0.07 43 44 45 A A A Frequencies -- 3125.3288 3130.4132 3164.7040 Red. masses -- 1.1012 1.1009 1.1010 Frc consts -- 6.3373 6.3561 6.4966 IR Inten -- 4.3544 46.3575 12.8672 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 -0.01 2 6 0.05 -0.02 0.03 0.01 0.00 0.02 0.03 -0.05 -0.07 3 1 -0.33 -0.15 -0.34 -0.12 -0.05 -0.12 0.22 0.08 0.21 4 1 0.00 0.00 0.03 0.02 -0.02 -0.04 -0.43 0.28 0.74 5 1 -0.25 0.35 -0.10 -0.08 0.12 -0.03 -0.14 0.19 -0.07 6 6 0.01 -0.01 -0.02 0.03 -0.03 -0.03 0.00 0.00 0.00 7 6 -0.04 0.01 -0.05 0.05 -0.05 0.01 0.00 0.00 0.00 8 1 0.36 0.16 0.36 -0.14 -0.07 -0.15 0.00 0.00 0.00 9 1 0.21 -0.33 0.10 -0.33 0.51 -0.18 0.00 0.01 0.00 10 1 -0.07 0.04 0.09 -0.14 0.10 0.25 -0.01 0.00 0.01 11 1 -0.02 0.03 -0.01 -0.13 0.19 -0.08 -0.01 0.02 -0.01 12 1 -0.14 0.10 0.24 -0.27 0.20 0.46 -0.03 0.02 0.05 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 -0.01 0.01 17 1 -0.03 0.02 0.05 -0.05 0.04 0.09 -0.06 0.04 0.09 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 102.06808 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 563.496557 812.323825 1046.878929 X 0.996179 0.086084 0.014750 Y -0.085519 0.995706 -0.035452 Z -0.017738 0.034055 0.999263 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15371 0.10662 0.08274 Rotational constants (GHZ): 3.20275 2.22170 1.72393 Zero-point vibrational energy 388569.2 (Joules/Mol) 92.87026 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 93.22 196.43 278.76 310.30 324.68 (Kelvin) 353.37 394.21 548.90 665.20 723.01 1055.26 1141.32 1197.95 1265.08 1418.43 1462.30 1492.11 1497.83 1645.17 1675.53 1739.19 1749.19 1901.29 1944.83 2035.18 2048.88 2062.08 2064.87 2077.34 2177.11 2184.93 2200.58 2208.68 2213.55 2617.02 4381.35 4383.73 4388.98 4406.47 4423.93 4469.98 4496.01 4496.65 4503.96 4553.30 Zero-point correction= 0.147998 (Hartree/Particle) Thermal correction to Energy= 0.156273 Thermal correction to Enthalpy= 0.157218 Thermal correction to Gibbs Free Energy= 0.115406 Sum of electronic and zero-point Energies= -346.862444 Sum of electronic and thermal Energies= -346.854169 Sum of electronic and thermal Enthalpies= -346.853225 Sum of electronic and thermal Free Energies= -346.895036 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.063 28.851 87.999 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.779 Rotational 0.889 2.981 27.663 Vibrational 96.286 22.890 20.557 Vibration 1 0.597 1.971 4.306 Vibration 2 0.614 1.917 2.852 Vibration 3 0.635 1.849 2.192 Vibration 4 0.645 1.817 1.995 Vibration 5 0.650 1.802 1.913 Vibration 6 0.660 1.770 1.762 Vibration 7 0.676 1.721 1.571 Vibration 8 0.751 1.510 1.033 Vibration 9 0.820 1.334 0.759 Vibration 10 0.858 1.244 0.652 Q Log10(Q) Ln(Q) Total Bot 0.825811D-53 -53.083119 -122.228399 Total V=0 0.979881D+15 14.991173 34.518452 Vib (Bot) 0.822216D-66 -66.085014 -152.166369 Vib (Bot) 1 0.318553D+01 0.503182 1.158618 Vib (Bot) 2 0.149075D+01 0.173406 0.399282 Vib (Bot) 3 0.103158D+01 0.013503 0.031092 Vib (Bot) 4 0.918798D+00 -0.036780 -0.084689 Vib (Bot) 5 0.874441D+00 -0.058270 -0.134171 Vib (Bot) 6 0.796304D+00 -0.098921 -0.227774 Vib (Bot) 7 0.703912D+00 -0.152482 -0.351102 Vib (Bot) 8 0.473423D+00 -0.324751 -0.747766 Vib (Bot) 9 0.367174D+00 -0.435128 -1.001919 Vib (Bot) 10 0.326328D+00 -0.486345 -1.119852 Vib (V=0) 0.975615D+02 1.989278 4.580483 Vib (V=0) 1 0.372453D+01 0.571071 1.314941 Vib (V=0) 2 0.207237D+01 0.316467 0.728693 Vib (V=0) 3 0.164637D+01 0.216527 0.498571 Vib (V=0) 4 0.154604D+01 0.189219 0.435694 Vib (V=0) 5 0.150730D+01 0.178199 0.410318 Vib (V=0) 6 0.144027D+01 0.158443 0.364828 Vib (V=0) 7 0.136342D+01 0.134629 0.309995 Vib (V=0) 8 0.118857D+01 0.075025 0.172751 Vib (V=0) 9 0.112034D+01 0.049348 0.113629 Vib (V=0) 10 0.109707D+01 0.040233 0.092641 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.405313D+08 7.607790 17.517584 Rotational 0.247802D+06 5.394105 12.420385 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029937 0.000042304 0.000042840 2 6 0.000064034 -0.000016748 -0.000014710 3 1 -0.000023588 0.000002112 0.000008939 4 1 -0.000015034 0.000019126 0.000005765 5 1 0.000004303 0.000001733 0.000003832 6 6 0.000018359 -0.000005419 0.000004758 7 6 -0.000034895 -0.000002294 0.000006210 8 1 -0.000008755 -0.000011104 0.000003759 9 1 -0.000017074 -0.000015379 0.000001040 10 1 -0.000001917 -0.000003747 -0.000019663 11 1 0.000015892 -0.000005895 0.000006488 12 1 0.000004250 0.000009336 -0.000006854 13 8 -0.000011996 -0.000037639 -0.000024130 14 6 0.000051708 -0.000044383 0.000021906 15 8 -0.000084092 0.000045330 0.000018811 16 1 0.000010412 0.000028307 -0.000041622 17 1 -0.000001545 -0.000005639 -0.000017369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084092 RMS 0.000025600 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000096582 RMS 0.000021388 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00172 0.00228 0.00336 0.00939 0.02421 Eigenvalues --- 0.03580 0.03948 0.04078 0.04687 0.04703 Eigenvalues --- 0.04738 0.04781 0.04885 0.05573 0.06933 Eigenvalues --- 0.07454 0.10948 0.12636 0.12755 0.13226 Eigenvalues --- 0.14215 0.14471 0.14897 0.16376 0.17505 Eigenvalues --- 0.20769 0.21044 0.23123 0.27953 0.28238 Eigenvalues --- 0.29336 0.30810 0.32634 0.33113 0.33589 Eigenvalues --- 0.33683 0.33985 0.34045 0.34305 0.34626 Eigenvalues --- 0.34852 0.35296 0.36422 0.47556 0.89154 Angle between quadratic step and forces= 60.64 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00057572 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88533 0.00000 0.00000 0.00000 0.00000 2.88533 R2 2.89497 0.00002 0.00000 0.00006 0.00006 2.89503 R3 2.77535 -0.00003 0.00000 -0.00016 -0.00016 2.77520 R4 2.06994 0.00001 0.00000 0.00004 0.00004 2.06998 R5 2.06936 -0.00003 0.00000 -0.00009 -0.00009 2.06927 R6 2.06331 0.00002 0.00000 0.00009 0.00009 2.06340 R7 2.07101 0.00000 0.00000 0.00002 0.00002 2.07103 R8 2.89505 0.00002 0.00000 0.00002 0.00002 2.89508 R9 2.07623 -0.00001 0.00000 -0.00002 -0.00002 2.07622 R10 2.06733 0.00000 0.00000 0.00000 0.00000 2.06733 R11 2.06963 0.00000 0.00000 0.00001 0.00001 2.06963 R12 2.06911 -0.00001 0.00000 -0.00002 -0.00002 2.06909 R13 2.07308 0.00001 0.00000 0.00003 0.00003 2.07311 R14 2.53002 0.00002 0.00000 0.00004 0.00004 2.53006 R15 2.28376 0.00009 0.00000 0.00009 0.00009 2.28385 R16 2.08351 0.00004 0.00000 0.00010 0.00010 2.08361 A1 1.99114 -0.00004 0.00000 -0.00033 -0.00033 1.99080 A2 1.94089 0.00002 0.00000 0.00012 0.00012 1.94101 A3 1.90267 0.00001 0.00000 0.00013 0.00013 1.90281 A4 1.95600 0.00001 0.00000 0.00020 0.00020 1.95620 A5 1.89601 0.00000 0.00000 -0.00011 -0.00011 1.89589 A6 1.76195 -0.00001 0.00000 0.00004 0.00004 1.76199 A7 1.92779 0.00004 0.00000 0.00036 0.00036 1.92815 A8 1.94366 -0.00001 0.00000 -0.00014 -0.00014 1.94351 A9 1.90813 -0.00001 0.00000 -0.00009 -0.00009 1.90804 A10 1.90006 0.00000 0.00000 0.00006 0.00006 1.90011 A11 1.88513 -0.00001 0.00000 -0.00004 -0.00004 1.88508 A12 1.89791 0.00000 0.00000 -0.00016 -0.00016 1.89775 A13 1.98723 0.00010 0.00000 0.00049 0.00049 1.98772 A14 1.85939 -0.00004 0.00000 -0.00022 -0.00022 1.85917 A15 1.90754 -0.00003 0.00000 -0.00005 -0.00005 1.90749 A16 1.91118 -0.00002 0.00000 -0.00007 -0.00007 1.91111 A17 1.92908 -0.00003 0.00000 -0.00025 -0.00025 1.92883 A18 1.86426 0.00002 0.00000 0.00007 0.00007 1.86433 A19 1.93182 0.00000 0.00000 -0.00013 -0.00013 1.93169 A20 1.94599 0.00000 0.00000 0.00000 0.00000 1.94600 A21 1.94345 0.00003 0.00000 0.00029 0.00029 1.94374 A22 1.88027 0.00000 0.00000 -0.00006 -0.00006 1.88021 A23 1.88115 -0.00001 0.00000 -0.00005 -0.00005 1.88109 A24 1.87836 -0.00001 0.00000 -0.00007 -0.00007 1.87829 A25 2.10081 -0.00002 0.00000 -0.00003 -0.00003 2.10077 A26 2.23168 0.00000 0.00000 0.00001 0.00001 2.23169 A27 1.88833 0.00000 0.00000 -0.00001 -0.00001 1.88832 A28 2.16318 0.00000 0.00000 -0.00001 -0.00001 2.16317 D1 -3.10794 -0.00001 0.00000 -0.00026 -0.00026 -3.10820 D2 -0.99444 0.00000 0.00000 -0.00003 -0.00003 -0.99447 D3 1.10322 -0.00001 0.00000 -0.00038 -0.00038 1.10284 D4 -0.87491 -0.00001 0.00000 -0.00016 -0.00016 -0.87508 D5 1.23858 0.00001 0.00000 0.00006 0.00006 1.23865 D6 -2.94694 -0.00001 0.00000 -0.00028 -0.00028 -2.94722 D7 1.05266 0.00000 0.00000 0.00001 0.00001 1.05268 D8 -3.11703 0.00002 0.00000 0.00024 0.00024 -3.11678 D9 -1.01937 0.00000 0.00000 -0.00010 -0.00010 -1.01947 D10 -3.10236 0.00001 0.00000 0.00031 0.00031 -3.10205 D11 -0.99393 0.00001 0.00000 0.00037 0.00037 -0.99356 D12 1.01432 0.00000 0.00000 0.00031 0.00031 1.01464 D13 0.95556 0.00000 0.00000 0.00025 0.00025 0.95581 D14 3.06398 0.00000 0.00000 0.00031 0.00031 3.06430 D15 -1.21095 0.00000 0.00000 0.00026 0.00026 -1.21069 D16 -0.97609 0.00000 0.00000 0.00017 0.00017 -0.97592 D17 1.13233 0.00000 0.00000 0.00023 0.00023 1.13256 D18 3.14059 0.00000 0.00000 0.00017 0.00017 3.14076 D19 -1.11737 0.00000 0.00000 -0.00055 -0.00055 -1.11792 D20 1.13448 -0.00002 0.00000 -0.00074 -0.00074 1.13374 D21 -3.13382 -0.00002 0.00000 -0.00077 -0.00077 -3.13459 D22 3.10019 0.00000 0.00000 -0.00041 -0.00041 3.09977 D23 -1.09023 -0.00001 0.00000 -0.00057 -0.00057 -1.09080 D24 1.00800 0.00000 0.00000 -0.00045 -0.00045 1.00754 D25 1.02098 0.00000 0.00000 -0.00040 -0.00040 1.02058 D26 3.11375 -0.00001 0.00000 -0.00056 -0.00056 3.11318 D27 -1.07121 0.00000 0.00000 -0.00045 -0.00045 -1.07166 D28 -1.02815 0.00001 0.00000 -0.00030 -0.00030 -1.02845 D29 1.06462 0.00000 0.00000 -0.00046 -0.00046 1.06415 D30 -3.12034 0.00001 0.00000 -0.00034 -0.00034 -3.12069 D31 -0.00728 -0.00002 0.00000 -0.00029 -0.00029 -0.00757 D32 3.13425 0.00001 0.00000 0.00021 0.00021 3.13446 D33 3.14152 0.00003 0.00000 0.00058 0.00058 -3.14109 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001878 0.001800 NO RMS Displacement 0.000576 0.001200 YES Predicted change in Energy=-1.100227D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-5\Freq\RB3LYP\6-31G(d)\C5H10O2\AVANAARTSEN\26-Jan-2 019\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\sec-Butyl formate\\0,1\C,0.0732342763,-0.111324488,0.168160563\ C,0.0792742386,-0.2837928088,1.6852280047\H,1.1021348,-0.4236189464,2. 05040187\H,-0.359010193,0.5819883114,2.1857054492\H,-0.5003001881,-1.1 750719524,1.9512714354\C,-1.3162016495,0.1374459182,-0.427200762\C,-1. 3238299166,0.2555200865,-1.9546203928\H,-2.3448724028,0.3903651445,-2. 3271106609\H,-0.7294730947,1.1101799731,-2.2939631819\H,-0.9110560607, -0.6445192994,-2.4268682474\H,-1.9437682209,-0.7110823386,-0.121766556 2\H,-1.7499851478,1.0322075547,0.0289087599\O,1.044941591,0.9054719016 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File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Jan 26 19:09:35 2019.