Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/324306/Gau-24255.inp" -scrdir="/scratch/webmo-13362/324306/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 24256. 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; ---------------- Isobutyl formate ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 C 2 B6 1 A5 3 D4 0 H 7 B7 2 A6 1 D5 0 H 7 B8 2 A7 1 D6 0 H 7 B9 2 A8 1 D7 0 H 2 B10 1 A9 3 D8 0 O 1 B11 2 A10 3 D9 0 C 12 B12 1 A11 2 D10 0 O 13 B13 12 A12 1 D11 0 H 13 B14 12 A13 1 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.54 B2 1.54 B3 1.09 B4 1.09 B5 1.09 B6 1.54 B7 1.09 B8 1.09 B9 1.09 B10 1.09 B11 1.5 B12 1.5 B13 1.275 B14 1.09 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 120. A12 120. A13 120. A14 109.47122 A15 109.47122 D1 -180. D2 -60. D3 60. D4 120. D5 -180. D6 -60. D7 60. D8 -120. D9 -180. D10 0. D11 -180. D12 0. D13 -60. 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(1,12) 1.5 estimate D2E/DX2 ! ! R3 R(1,16) 1.09 estimate D2E/DX2 ! ! R4 R(1,17) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,7) 1.54 estimate D2E/DX2 ! ! R7 R(2,11) 1.09 estimate D2E/DX2 ! ! R8 R(3,4) 1.09 estimate D2E/DX2 ! ! R9 R(3,5) 1.09 estimate D2E/DX2 ! ! R10 R(3,6) 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(12,13) 1.5 estimate D2E/DX2 ! ! R15 R(13,14) 1.275 estimate D2E/DX2 ! ! R16 R(13,15) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,12) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,16) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.4712 estimate D2E/DX2 ! ! A4 A(12,1,16) 109.4712 estimate D2E/DX2 ! ! A5 A(12,1,17) 109.4712 estimate D2E/DX2 ! ! A6 A(16,1,17) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,7) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,11) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,7) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,11) 109.4712 estimate D2E/DX2 ! ! A12 A(7,2,11) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A14 A(2,3,5) 109.4712 estimate D2E/DX2 ! ! A15 A(2,3,6) 109.4712 estimate D2E/DX2 ! ! A16 A(4,3,5) 109.4712 estimate D2E/DX2 ! ! A17 A(4,3,6) 109.4712 estimate D2E/DX2 ! ! A18 A(5,3,6) 109.4712 estimate D2E/DX2 ! ! A19 A(2,7,8) 109.4712 estimate D2E/DX2 ! ! A20 A(2,7,9) 109.4712 estimate D2E/DX2 ! ! A21 A(2,7,10) 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(1,12,13) 120.0 estimate D2E/DX2 ! ! A26 A(12,13,14) 120.0 estimate D2E/DX2 ! ! A27 A(12,13,15) 120.0 estimate D2E/DX2 ! ! A28 A(14,13,15) 120.0 estimate D2E/DX2 ! ! D1 D(12,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(12,1,2,7) -60.0 estimate D2E/DX2 ! ! D3 D(12,1,2,11) 60.0 estimate D2E/DX2 ! ! D4 D(16,1,2,3) -60.0 estimate D2E/DX2 ! ! D5 D(16,1,2,7) 60.0 estimate D2E/DX2 ! ! D6 D(16,1,2,11) 180.0 estimate D2E/DX2 ! ! D7 D(17,1,2,3) 60.0 estimate D2E/DX2 ! ! D8 D(17,1,2,7) 180.0 estimate D2E/DX2 ! ! D9 D(17,1,2,11) -60.0 estimate D2E/DX2 ! ! D10 D(2,1,12,13) 0.0 estimate D2E/DX2 ! ! D11 D(16,1,12,13) -120.0 estimate D2E/DX2 ! ! D12 D(17,1,12,13) 120.0 estimate D2E/DX2 ! ! D13 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D14 D(1,2,3,5) -60.0 estimate D2E/DX2 ! ! D15 D(1,2,3,6) 60.0 estimate D2E/DX2 ! ! D16 D(7,2,3,4) 60.0 estimate D2E/DX2 ! ! D17 D(7,2,3,5) 180.0 estimate D2E/DX2 ! ! D18 D(7,2,3,6) -60.0 estimate D2E/DX2 ! ! D19 D(11,2,3,4) -60.0 estimate D2E/DX2 ! ! D20 D(11,2,3,5) 60.0 estimate D2E/DX2 ! ! D21 D(11,2,3,6) 180.0 estimate D2E/DX2 ! ! D22 D(1,2,7,8) 180.0 estimate D2E/DX2 ! ! D23 D(1,2,7,9) -60.0 estimate D2E/DX2 ! ! D24 D(1,2,7,10) 60.0 estimate D2E/DX2 ! ! D25 D(3,2,7,8) -60.0 estimate D2E/DX2 ! ! D26 D(3,2,7,9) 60.0 estimate D2E/DX2 ! ! D27 D(3,2,7,10) 180.0 estimate D2E/DX2 ! ! D28 D(11,2,7,8) 60.0 estimate D2E/DX2 ! ! D29 D(11,2,7,9) 180.0 estimate D2E/DX2 ! ! D30 D(11,2,7,10) -60.0 estimate D2E/DX2 ! ! D31 D(1,12,13,14) 180.0 estimate D2E/DX2 ! ! D32 D(1,12,13,15) 0.0 estimate D2E/DX2 ! ! D33 D(12,13,14,15) 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 6 0 1.451926 0.000000 2.053333 4 1 0 1.451926 0.000000 3.143333 5 1 0 1.965757 -0.889981 1.690000 6 1 0 1.965757 0.889981 1.690000 7 6 0 -0.725963 1.257405 2.053333 8 1 0 -0.725963 1.257405 3.143333 9 1 0 -0.212132 2.147386 1.690000 10 1 0 -1.753625 1.257405 1.690000 11 1 0 -0.513831 -0.889981 1.903333 12 8 0 -1.414214 0.000000 -0.500000 13 6 0 -2.554333 0.000000 0.474745 14 8 0 -3.756415 0.000000 0.049745 15 1 0 -2.355158 0.000000 1.546393 16 1 0 0.513831 0.889981 -0.363333 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 C 2.514809 1.540000 0.000000 4 H 3.462461 2.163046 1.090000 0.000000 5 H 2.740870 2.163046 1.090000 1.779963 0.000000 6 H 2.740870 2.163046 1.090000 1.779963 1.779963 7 C 2.514809 1.540000 2.514809 2.740870 3.462461 8 H 3.462461 2.163046 2.740870 2.514809 3.737486 9 H 2.740870 2.163046 2.740870 3.080996 3.737486 10 H 2.740870 2.163046 3.462461 3.737486 4.294772 11 H 2.163046 1.090000 2.163046 2.488748 2.488748 12 O 1.500000 2.482257 3.838524 4.635583 4.124605 13 C 2.598076 2.767560 4.306048 4.813676 4.764465 14 O 3.756744 4.041226 5.580428 6.057813 6.018783 15 H 2.817463 2.355167 3.840687 4.128451 4.413955 16 H 1.090000 2.163046 2.740870 3.737486 3.080996 17 H 1.090000 2.163046 2.740870 3.737486 2.514809 6 7 8 9 10 6 H 0.000000 7 C 2.740870 0.000000 8 H 3.080996 1.090000 0.000000 9 H 2.514809 1.090000 1.779963 0.000000 10 H 3.737486 1.090000 1.779963 1.779963 0.000000 11 H 3.059760 2.163046 2.488748 3.059760 2.488748 12 O 4.124605 2.928185 3.915180 3.294293 2.548012 13 C 4.764465 2.723223 3.470644 3.402061 1.923290 14 O 6.018783 3.844356 4.509434 4.456865 2.877963 15 H 4.413955 2.119512 2.604911 3.037178 1.401261 16 H 2.514809 2.740870 3.737486 2.514809 3.080996 17 H 3.080996 3.462461 4.294772 3.737486 3.737486 11 12 13 14 15 11 H 0.000000 12 O 2.716389 0.000000 13 C 2.645105 1.500000 0.000000 14 O 3.839558 2.405852 1.275000 0.000000 15 H 2.076044 2.252354 1.090000 2.050238 0.000000 16 H 3.059760 2.127933 3.302737 4.381518 3.559525 17 H 2.488748 2.127933 3.302737 4.381518 3.559525 16 17 16 H 0.000000 17 H 1.779963 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 -0.473303 -1.163603 0.265480 2 6 0 -1.101301 0.112866 -0.324306 3 6 0 -2.634747 -0.028432 -0.337691 4 1 0 -3.079240 0.875042 -0.755136 5 1 0 -2.915211 -0.886808 -0.948126 6 1 0 -2.995152 -0.173540 0.680716 7 6 0 -0.705050 1.325617 0.538143 8 1 0 -1.149542 2.229091 0.120698 9 1 0 -1.065455 1.180509 1.556550 10 1 0 0.380311 1.425627 0.547617 11 1 0 -0.740897 0.257973 -1.342712 12 8 0 1.020313 -1.025975 0.278517 13 6 0 1.662575 0.227035 -0.238653 14 8 0 2.932149 0.344019 -0.227572 15 1 0 1.043925 1.037546 -0.623938 16 1 0 -0.833708 -1.308711 1.283886 17 1 0 -0.753767 -2.021979 -0.344955 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4795156 1.4711312 1.2666137 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 312.8319710613 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= 4.07D-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) = -346.938343915 A.U. after 15 cycles NFock= 15 Conv=0.60D-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 -- -19.18859 -19.15332 -10.32833 -10.25490 -10.21322 Alpha occ. eigenvalues -- -10.19459 -10.18882 -1.04171 -0.98838 -0.82387 Alpha occ. eigenvalues -- -0.72186 -0.69796 -0.62619 -0.58609 -0.52513 Alpha occ. eigenvalues -- -0.48933 -0.46256 -0.44335 -0.42609 -0.41352 Alpha occ. eigenvalues -- -0.40493 -0.39628 -0.38255 -0.36078 -0.34744 Alpha occ. eigenvalues -- -0.32415 -0.29078 -0.27105 Alpha virt. eigenvalues -- -0.03040 0.05050 0.08364 0.10815 0.10829 Alpha virt. eigenvalues -- 0.12842 0.14006 0.15352 0.17282 0.17562 Alpha virt. eigenvalues -- 0.18728 0.19558 0.21717 0.22811 0.23302 Alpha virt. eigenvalues -- 0.27367 0.29922 0.48722 0.49669 0.50467 Alpha virt. eigenvalues -- 0.50984 0.55001 0.57995 0.60562 0.62519 Alpha virt. eigenvalues -- 0.63189 0.65900 0.67459 0.69155 0.71303 Alpha virt. eigenvalues -- 0.75112 0.80666 0.83542 0.84700 0.86200 Alpha virt. eigenvalues -- 0.87870 0.88762 0.89992 0.91487 0.92880 Alpha virt. eigenvalues -- 0.94288 0.95190 0.98479 0.98704 1.00534 Alpha virt. eigenvalues -- 1.07064 1.09227 1.09885 1.13394 1.29111 Alpha virt. eigenvalues -- 1.33813 1.38537 1.42498 1.44165 1.46530 Alpha virt. eigenvalues -- 1.54704 1.56868 1.60245 1.66591 1.71384 Alpha virt. eigenvalues -- 1.74903 1.77024 1.80810 1.82842 1.84067 Alpha virt. eigenvalues -- 1.85829 1.89577 1.94512 1.96479 1.99067 Alpha virt. eigenvalues -- 2.02227 2.08009 2.09936 2.13170 2.19164 Alpha virt. eigenvalues -- 2.22150 2.23862 2.26476 2.30316 2.31683 Alpha virt. eigenvalues -- 2.43740 2.47948 2.48412 2.52382 2.57920 Alpha virt. eigenvalues -- 2.68056 2.72736 2.79931 2.91043 2.96748 Alpha virt. eigenvalues -- 3.86787 3.89363 4.17695 4.26423 4.30858 Alpha virt. eigenvalues -- 4.34164 4.54966 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.860962 0.372350 -0.045519 0.004283 -0.003893 -0.006330 2 C 0.372350 4.989791 0.358552 -0.027049 -0.033410 -0.034546 3 C -0.045519 0.358552 5.101808 0.371758 0.372233 0.377419 4 H 0.004283 -0.027049 0.371758 0.553775 -0.026855 -0.028370 5 H -0.003893 -0.033410 0.372233 -0.026855 0.565412 -0.029973 6 H -0.006330 -0.034546 0.377419 -0.028370 -0.029973 0.563427 7 C -0.051177 0.357438 -0.047815 -0.003991 0.005499 -0.007233 8 H 0.005114 -0.033153 -0.003949 0.004293 -0.000014 -0.000307 9 H -0.006814 -0.030895 -0.004322 -0.000209 -0.000028 0.004836 10 H -0.003974 -0.050985 0.005812 -0.000028 -0.000256 -0.000016 11 H -0.043097 0.378888 -0.035883 -0.003289 -0.003638 0.005401 12 O 0.201366 -0.035244 0.002482 -0.000058 -0.000021 0.000002 13 C -0.011742 -0.004475 0.000549 -0.000024 0.000039 -0.000002 14 O 0.002186 -0.000186 -0.000003 0.000000 0.000000 0.000000 15 H -0.001837 0.006525 -0.000640 0.000081 0.000016 0.000000 16 H 0.360271 -0.032485 -0.002172 -0.000149 -0.000610 0.005733 17 H 0.367014 -0.036654 -0.001968 -0.000165 0.005038 -0.000467 7 8 9 10 11 12 1 C -0.051177 0.005114 -0.006814 -0.003974 -0.043097 0.201366 2 C 0.357438 -0.033153 -0.030895 -0.050985 0.378888 -0.035244 3 C -0.047815 -0.003949 -0.004322 0.005812 -0.035883 0.002482 4 H -0.003991 0.004293 -0.000209 -0.000028 -0.003289 -0.000058 5 H 0.005499 -0.000014 -0.000028 -0.000256 -0.003638 -0.000021 6 H -0.007233 -0.000307 0.004836 -0.000016 0.005401 0.000002 7 C 5.205019 0.367956 0.367759 0.383446 -0.056788 0.006084 8 H 0.367956 0.561687 -0.026028 -0.028761 -0.003059 0.000212 9 H 0.367759 -0.026028 0.552818 -0.023740 0.005658 -0.000748 10 H 0.383446 -0.028761 -0.023740 0.600770 -0.003811 0.000406 11 H -0.056788 -0.003059 0.005658 -0.003811 0.610652 -0.000667 12 O 0.006084 0.000212 -0.000748 0.000406 -0.000667 8.284694 13 C -0.031620 -0.000600 0.001546 -0.014771 0.000469 0.199121 14 O 0.000243 -0.000013 -0.000014 0.002546 -0.000040 -0.050441 15 H -0.033835 0.003611 0.001052 -0.025666 0.002156 -0.063472 16 H -0.011760 -0.000113 0.005273 0.000341 0.006309 -0.030797 17 H 0.006926 -0.000149 -0.000072 -0.000155 -0.006583 -0.029723 13 14 15 16 17 1 C -0.011742 0.002186 -0.001837 0.360271 0.367014 2 C -0.004475 -0.000186 0.006525 -0.032485 -0.036654 3 C 0.000549 -0.000003 -0.000640 -0.002172 -0.001968 4 H -0.000024 0.000000 0.000081 -0.000149 -0.000165 5 H 0.000039 0.000000 0.000016 -0.000610 0.005038 6 H -0.000002 0.000000 0.000000 0.005733 -0.000467 7 C -0.031620 0.000243 -0.033835 -0.011760 0.006926 8 H -0.000600 -0.000013 0.003611 -0.000113 -0.000149 9 H 0.001546 -0.000014 0.001052 0.005273 -0.000072 10 H -0.014771 0.002546 -0.025666 0.000341 -0.000155 11 H 0.000469 -0.000040 0.002156 0.006309 -0.006583 12 O 0.199121 -0.050441 -0.063472 -0.030797 -0.029723 13 C 4.613392 0.517735 0.337473 0.000161 0.000948 14 O 0.517735 8.007645 -0.053777 -0.000025 -0.000018 15 H 0.337473 -0.053777 0.648013 -0.000252 -0.000445 16 H 0.000161 -0.000025 -0.000252 0.593094 -0.048202 17 H 0.000948 -0.000018 -0.000445 -0.048202 0.585945 Mulliken charges: 1 1 C 0.000836 2 C -0.144462 3 C -0.448342 4 H 0.155995 5 H 0.150461 6 H 0.150425 7 C -0.456151 8 H 0.153274 9 H 0.153927 10 H 0.158842 11 H 0.147322 12 O -0.483197 13 C 0.391802 14 O -0.425840 15 H 0.180995 16 H 0.155383 17 H 0.158731 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.314950 2 C 0.002860 3 C 0.008539 7 C 0.009892 12 O -0.483197 13 C 0.572797 14 O -0.425840 Electronic spatial extent (au): = 954.7771 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.6916 Y= 0.6392 Z= -0.4464 Tot= 4.7559 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.9216 YY= -42.7038 ZZ= -42.3080 XY= 1.6084 XZ= -0.3551 YZ= -0.1224 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.2771 YY= 3.9406 ZZ= 4.3365 XY= 1.6084 XZ= -0.3551 YZ= -0.1224 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -25.9560 YYY= -3.0382 ZZZ= 0.7089 XYY= -0.3264 XXY= -2.6058 XXZ= 1.7798 XZZ= 3.0056 YZZ= -1.4989 YYZ= -2.0060 XYZ= 1.6266 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -982.6583 YYYY= -246.3103 ZZZZ= -99.4920 XXXY= -13.2639 XXXZ= 6.0362 YYYX= 4.0240 YYYZ= -3.0731 ZZZX= -4.5779 ZZZY= -2.4190 XXYY= -185.5841 XXZZ= -156.4891 YYZZ= -58.2857 XXYZ= 1.5302 YYXZ= 1.2912 ZZXY= 1.3820 N-N= 3.128319710613D+02 E-N=-1.434018645478D+03 KE= 3.434411769539D+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 -0.034827579 -0.005856046 0.023963562 2 6 0.013259115 0.017812217 -0.005474460 3 6 -0.012278578 -0.005332581 -0.003590045 4 1 0.003780887 0.000050308 0.002932576 5 1 0.005668444 -0.001984820 0.001131424 6 1 0.004532771 0.002145003 0.000684287 7 6 0.010478800 -0.000272367 0.002520645 8 1 -0.001337183 0.003362846 0.004225435 9 1 0.000497805 0.004732457 0.000938910 10 1 0.016216986 0.027658475 0.013853324 11 1 0.000149637 -0.005856624 0.000658431 12 8 -0.029372979 0.001475203 0.044711449 13 6 -0.070487650 -0.019597915 -0.086112954 14 8 0.104975973 0.002362587 0.027791324 15 1 -0.003112411 -0.020886490 -0.015348599 16 1 -0.003797678 0.003275474 -0.005683834 17 1 -0.004346359 -0.003087728 -0.007201473 ------------------------------------------------------------------- Cartesian Forces: Max 0.104975973 RMS 0.025164988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.139538351 RMS 0.032538173 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 0.03921 0.04607 0.04607 0.05007 Eigenvalues --- 0.05720 0.05720 0.05720 0.05720 0.05774 Eigenvalues --- 0.10955 0.13589 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16074 Eigenvalues --- 0.16074 0.22000 0.22065 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=-2.03982795D-01 EMin= 2.36824121D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.529 Iteration 1 RMS(Cart)= 0.27276052 RMS(Int)= 0.01654460 Iteration 2 RMS(Cart)= 0.02499149 RMS(Int)= 0.00089447 Iteration 3 RMS(Cart)= 0.00036290 RMS(Int)= 0.00088569 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00088569 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.01788 0.00000 0.01935 0.01935 2.92953 R2 2.83459 0.00776 0.00000 0.00779 0.00779 2.84238 R3 2.05980 0.00278 0.00000 0.00266 0.00266 2.06246 R4 2.05980 0.00287 0.00000 0.00276 0.00276 2.06256 R5 2.91018 0.00199 0.00000 0.00216 0.00216 2.91233 R6 2.91018 0.02396 0.00000 0.02593 0.02593 2.93611 R7 2.05980 0.00493 0.00000 0.00473 0.00473 2.06453 R8 2.05980 0.00293 0.00000 0.00281 0.00281 2.06261 R9 2.05980 0.00391 0.00000 0.00375 0.00375 2.06355 R10 2.05980 0.00366 0.00000 0.00351 0.00351 2.06331 R11 2.05980 0.00422 0.00000 0.00405 0.00405 2.06385 R12 2.05980 0.00379 0.00000 0.00363 0.00363 2.06343 R13 2.05980 -0.01991 0.00000 -0.01909 -0.01909 2.04071 R14 2.83459 -0.07172 0.00000 -0.07194 -0.07194 2.76265 R15 2.40940 -0.10824 0.00000 -0.06029 -0.06029 2.34911 R16 2.05980 -0.01566 0.00000 -0.01501 -0.01501 2.04479 A1 1.91063 0.13954 0.00000 0.17709 0.17697 2.08761 A2 1.91063 -0.05167 0.00000 -0.06589 -0.06619 1.84444 A3 1.91063 -0.00249 0.00000 0.00667 0.00785 1.91848 A4 1.91063 -0.02338 0.00000 -0.01834 -0.01805 1.89259 A5 1.91063 -0.07379 0.00000 -0.10270 -0.10509 1.80555 A6 1.91063 0.01179 0.00000 0.00317 0.00129 1.91193 A7 1.91063 -0.00662 0.00000 -0.01397 -0.01325 1.89739 A8 1.91063 0.03156 0.00000 0.04655 0.04577 1.95641 A9 1.91063 -0.00912 0.00000 -0.00922 -0.01029 1.90034 A10 1.91063 -0.03367 0.00000 -0.05159 -0.05109 1.85954 A11 1.91063 0.00445 0.00000 -0.00042 -0.00023 1.91040 A12 1.91063 0.01340 0.00000 0.02865 0.02810 1.93874 A13 1.91063 0.00366 0.00000 0.00525 0.00524 1.91587 A14 1.91063 0.00541 0.00000 0.00796 0.00794 1.91857 A15 1.91063 0.00323 0.00000 0.00468 0.00466 1.91530 A16 1.91063 -0.00443 0.00000 -0.00640 -0.00643 1.90421 A17 1.91063 -0.00383 0.00000 -0.00574 -0.00575 1.90488 A18 1.91063 -0.00404 0.00000 -0.00575 -0.00577 1.90486 A19 1.91063 -0.00141 0.00000 -0.00221 -0.00245 1.90818 A20 1.91063 -0.00466 0.00000 -0.00808 -0.00814 1.90249 A21 1.91063 0.04130 0.00000 0.06153 0.06129 1.97193 A22 1.91063 -0.00338 0.00000 -0.00785 -0.00790 1.90273 A23 1.91063 -0.01421 0.00000 -0.01805 -0.01844 1.89220 A24 1.91063 -0.01764 0.00000 -0.02534 -0.02540 1.88523 A25 2.09440 0.12264 0.00000 0.14300 0.14300 2.23739 A26 2.09440 -0.01430 0.00000 -0.01785 -0.01794 2.07645 A27 2.09440 0.00741 0.00000 0.00931 0.00922 2.10361 A28 2.09440 0.00688 0.00000 0.00854 0.00845 2.10285 D1 3.14159 -0.02173 0.00000 -0.05747 -0.05585 3.08574 D2 -1.04720 -0.04770 0.00000 -0.10071 -0.09924 -1.14644 D3 1.04720 -0.01755 0.00000 -0.04276 -0.04154 1.00565 D4 -1.04720 0.00344 0.00000 -0.01184 -0.01215 -1.05935 D5 1.04720 -0.02253 0.00000 -0.05508 -0.05554 0.99165 D6 3.14159 0.00762 0.00000 0.00287 0.00216 -3.13944 D7 1.04720 -0.01529 0.00000 -0.04422 -0.04496 1.00223 D8 3.14159 -0.04126 0.00000 -0.08745 -0.08836 3.05324 D9 -1.04720 -0.01111 0.00000 -0.02951 -0.03065 -1.07785 D10 0.00000 -0.05340 0.00000 -0.12358 -0.11972 -0.11972 D11 -2.09440 -0.06125 0.00000 -0.14009 -0.13961 -2.23400 D12 2.09440 -0.01619 0.00000 -0.06985 -0.07420 2.02019 D13 3.14159 0.00862 0.00000 0.01191 0.01222 -3.12937 D14 -1.04720 0.00875 0.00000 0.01216 0.01247 -1.03472 D15 1.04720 0.00909 0.00000 0.01286 0.01317 1.06037 D16 1.04720 -0.00535 0.00000 -0.00495 -0.00505 1.04215 D17 3.14159 -0.00523 0.00000 -0.00470 -0.00479 3.13680 D18 -1.04720 -0.00489 0.00000 -0.00400 -0.00409 -1.05129 D19 -1.04720 -0.00387 0.00000 -0.00818 -0.00840 -1.05560 D20 1.04720 -0.00375 0.00000 -0.00793 -0.00815 1.03905 D21 3.14159 -0.00340 0.00000 -0.00724 -0.00745 3.13415 D22 3.14159 0.01188 0.00000 0.02409 0.02481 -3.11678 D23 -1.04720 0.00402 0.00000 0.00817 0.00881 -1.03839 D24 1.04720 0.00486 0.00000 0.00986 0.01041 1.05761 D25 -1.04720 0.00248 0.00000 0.00389 0.00389 -1.04331 D26 1.04720 -0.00538 0.00000 -0.01202 -0.01212 1.03508 D27 3.14159 -0.00454 0.00000 -0.01033 -0.01051 3.13108 D28 1.04720 -0.00449 0.00000 -0.01067 -0.01113 1.03607 D29 3.14159 -0.01234 0.00000 -0.02659 -0.02713 3.11446 D30 -1.04720 -0.01150 0.00000 -0.02490 -0.02553 -1.07273 D31 3.14159 -0.01570 0.00000 -0.04123 -0.04122 3.10037 D32 0.00000 -0.02648 0.00000 -0.06630 -0.06630 -0.06630 D33 3.14159 -0.01078 0.00000 -0.02507 -0.02507 3.11652 Item Value Threshold Converged? Maximum Force 0.139538 0.000450 NO RMS Force 0.032538 0.000300 NO Maximum Displacement 1.061065 0.001800 NO RMS Displacement 0.281583 0.001200 NO Predicted change in Energy=-9.641218D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.124215 0.000021 0.111603 2 6 0 0.020111 0.056133 1.654088 3 6 0 1.518570 0.017441 2.012195 4 1 0 1.639818 0.043622 3.096612 5 1 0 1.970450 -0.897759 1.624063 6 1 0 2.024723 0.880173 1.574412 7 6 0 -0.542221 1.378080 2.245944 8 1 0 -0.395208 1.381008 3.328143 9 1 0 -0.001094 2.220899 1.811053 10 1 0 -1.594027 1.516578 2.044184 11 1 0 -0.480282 -0.812788 2.087843 12 8 0 -1.495138 -0.049160 -0.505270 13 6 0 -2.784989 -0.189535 0.168392 14 8 0 -3.825251 -0.165889 -0.511747 15 1 0 -2.832664 -0.335307 1.239522 16 1 0 0.392378 0.884455 -0.265334 17 1 0 0.360433 -0.898352 -0.274820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550238 0.000000 3 C 2.512229 1.541141 0.000000 4 H 3.467563 2.168982 1.091488 0.000000 5 H 2.735172 2.171321 1.091986 1.778740 0.000000 6 H 2.744524 2.168838 1.091857 1.779062 1.779454 7 C 2.574721 1.553723 2.480492 2.695498 3.446694 8 H 3.510939 2.174913 2.693248 2.446128 3.700407 9 H 2.799211 2.170552 2.684225 3.014264 3.694317 10 H 2.862719 2.211451 3.454952 3.706070 4.325624 11 H 2.166326 1.092502 2.165735 2.499175 2.495676 12 O 1.504121 2.640055 3.927403 4.775993 4.155055 13 C 2.668122 3.183745 4.686477 5.311097 5.023422 14 O 3.756829 4.418931 5.912725 6.552185 6.219926 15 H 2.953023 2.909195 4.433361 4.857516 4.851199 16 H 1.091409 2.123413 2.684616 3.683177 3.039148 17 H 1.091459 2.178886 2.722204 3.727022 2.489560 6 7 8 9 10 6 H 0.000000 7 C 2.699643 0.000000 8 H 3.030260 1.092143 0.000000 9 H 2.440794 1.091922 1.778287 0.000000 10 H 3.704193 1.079900 1.761845 1.757229 0.000000 11 H 3.066721 2.197438 2.521571 3.083745 2.582301 12 O 4.192631 3.242567 4.236777 3.570810 2.993497 13 C 5.123914 3.435644 4.261653 4.032195 2.801393 14 O 6.298294 4.557081 5.376136 5.071127 3.787062 15 H 5.018342 3.032278 3.639954 3.857282 2.368793 16 H 2.459519 2.724640 3.712134 2.500457 3.111151 17 H 3.058214 3.514425 4.329875 3.769787 3.876800 11 12 13 14 15 11 H 0.000000 12 O 2.887437 0.000000 13 C 3.063399 1.461931 0.000000 14 O 4.285460 2.333045 1.243098 0.000000 15 H 2.545847 2.217015 1.082055 2.020117 0.000000 16 H 3.029788 2.119416 3.381898 4.353429 3.762089 17 H 2.509242 2.053626 3.254618 4.255889 3.578564 16 17 16 H 0.000000 17 H 1.783119 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 -0.343428 -0.986189 0.317614 2 6 0 -1.237109 0.089642 -0.351089 3 6 0 -2.701314 -0.389576 -0.311454 4 1 0 -3.345161 0.350706 -0.789774 5 1 0 -2.796124 -1.340435 -0.839955 6 1 0 -3.017726 -0.522965 0.725003 7 6 0 -1.193498 1.442318 0.412075 8 1 0 -1.855845 2.157120 -0.081008 9 1 0 -1.539250 1.284380 1.435698 10 1 0 -0.202760 1.869702 0.456389 11 1 0 -0.922974 0.214286 -1.390003 12 8 0 1.148719 -0.799125 0.347345 13 6 0 1.942849 0.238760 -0.307935 14 8 0 3.173154 0.257251 -0.131014 15 1 0 1.470440 0.965465 -0.955679 16 1 0 -0.701370 -1.069779 1.345263 17 1 0 -0.469211 -1.943219 -0.191851 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8340253 1.2439237 1.1066513 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 303.9678767461 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= 4.35D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/324306/Gau-24256.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997477 0.060272 0.010390 -0.036041 Ang= 8.14 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) = -346.974537816 A.U. after 15 cycles NFock= 15 Conv=0.10D-07 -V/T= 2.0105 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 -0.022473339 -0.007733907 0.013348054 2 6 -0.004364916 0.015185760 -0.005328451 3 6 -0.008718322 -0.008967522 -0.006258340 4 1 0.002182106 0.000092909 0.001340108 5 1 0.005239798 -0.001269230 0.000843337 6 1 0.003552289 0.001393828 0.000153175 7 6 0.004748694 -0.014118407 -0.003455883 8 1 -0.000212802 0.002305134 0.001936897 9 1 0.000796096 0.003391921 0.000515519 10 1 -0.009672465 0.002005538 -0.001365058 11 1 -0.001679480 -0.001743627 0.003356425 12 8 -0.030803490 0.001996737 0.035222983 13 6 -0.009034897 0.006740851 -0.074504105 14 8 0.061559724 -0.000689882 0.035667661 15 1 0.012843709 -0.000239255 0.009694404 16 1 -0.005854031 0.001933300 -0.009868051 17 1 0.001891325 -0.000284150 -0.001298674 ------------------------------------------------------------------- Cartesian Forces: Max 0.074504105 RMS 0.017134378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.071663988 RMS 0.013313901 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= -3.62D-02 DEPred=-9.64D-02 R= 3.75D-01 Trust test= 3.75D-01 RLast= 4.09D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00254 0.00369 0.00498 Eigenvalues --- 0.02369 0.03941 0.04077 0.04484 0.04878 Eigenvalues --- 0.05340 0.05647 0.05666 0.05717 0.05820 Eigenvalues --- 0.12126 0.14570 0.15571 0.15831 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16174 Eigenvalues --- 0.16890 0.22000 0.23668 0.28283 0.28463 Eigenvalues --- 0.28519 0.28808 0.32128 0.34552 0.34794 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.67975 0.82780 RFO step: Lambda=-3.70165846D-02 EMin= 2.36824102D-03 Quartic linear search produced a step of 0.05830. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.930 Iteration 1 RMS(Cart)= 0.08746508 RMS(Int)= 0.00320730 Iteration 2 RMS(Cart)= 0.00424218 RMS(Int)= 0.00026199 Iteration 3 RMS(Cart)= 0.00001019 RMS(Int)= 0.00026185 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026185 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92953 -0.00904 0.00113 -0.02199 -0.02086 2.90867 R2 2.84238 -0.03425 0.00045 -0.08986 -0.08941 2.75297 R3 2.06246 0.00220 0.00016 0.00624 0.00640 2.06886 R4 2.06256 0.00153 0.00016 0.00459 0.00475 2.06731 R5 2.91233 0.00150 0.00013 0.00509 0.00521 2.91755 R6 2.93611 -0.00479 0.00151 -0.00746 -0.00595 2.93016 R7 2.06453 0.00349 0.00028 0.01002 0.01030 2.07483 R8 2.06261 0.00158 0.00016 0.00471 0.00487 2.06749 R9 2.06355 0.00293 0.00022 0.00837 0.00859 2.07214 R10 2.06331 0.00268 0.00020 0.00768 0.00788 2.07119 R11 2.06385 0.00190 0.00024 0.00584 0.00608 2.06993 R12 2.06343 0.00281 0.00021 0.00802 0.00823 2.07167 R13 2.04071 0.00993 -0.00111 0.01992 0.01881 2.05952 R14 2.76265 -0.07166 -0.00419 -0.21145 -0.21564 2.54700 R15 2.34911 -0.07104 -0.00351 -0.10334 -0.10686 2.24226 R16 2.04479 0.00906 -0.00088 0.01881 0.01793 2.06272 A1 2.08761 -0.00844 0.01032 0.01461 0.02493 2.11253 A2 1.84444 0.01206 -0.00386 0.04244 0.03857 1.88301 A3 1.91848 0.00184 0.00046 0.01737 0.01768 1.93616 A4 1.89259 -0.00697 -0.00105 -0.05812 -0.05940 1.83318 A5 1.80555 0.00386 -0.00613 -0.01395 -0.02062 1.78493 A6 1.91193 -0.00288 0.00008 -0.00635 -0.00759 1.90434 A7 1.89739 -0.00459 -0.00077 -0.01926 -0.02043 1.87695 A8 1.95641 -0.00189 0.00267 0.00968 0.01243 1.96883 A9 1.90034 0.00288 -0.00060 0.00218 0.00126 1.90161 A10 1.85954 0.00897 -0.00298 0.03684 0.03403 1.89357 A11 1.91040 -0.00224 -0.00001 -0.01786 -0.01792 1.89249 A12 1.93874 -0.00321 0.00164 -0.01221 -0.01045 1.92829 A13 1.91587 0.00116 0.00031 0.00598 0.00620 1.92207 A14 1.91857 0.00588 0.00046 0.03251 0.03272 1.95129 A15 1.91530 0.00246 0.00027 0.01311 0.01321 1.92851 A16 1.90421 -0.00344 -0.00037 -0.01817 -0.01870 1.88550 A17 1.90488 -0.00248 -0.00034 -0.01662 -0.01695 1.88793 A18 1.90486 -0.00369 -0.00034 -0.01747 -0.01813 1.88673 A19 1.90818 0.00262 -0.00014 0.01196 0.01169 1.91987 A20 1.90249 0.00217 -0.00047 0.00806 0.00752 1.91001 A21 1.97193 0.00034 0.00357 0.01918 0.02259 1.99452 A22 1.90273 -0.00252 -0.00046 -0.01570 -0.01617 1.88656 A23 1.89220 -0.00154 -0.00107 -0.01214 -0.01342 1.87878 A24 1.88523 -0.00127 -0.00148 -0.01295 -0.01454 1.87069 A25 2.23739 -0.03035 0.00834 -0.06388 -0.05555 2.18185 A26 2.07645 0.00297 -0.00105 0.00630 0.00525 2.08170 A27 2.10361 -0.01507 0.00054 -0.06988 -0.06935 2.03426 A28 2.10285 0.01211 0.00049 0.06350 0.06399 2.16683 D1 3.08574 -0.00205 -0.00326 -0.03723 -0.04035 3.04539 D2 -1.14644 0.00497 -0.00579 0.00168 -0.00411 -1.15056 D3 1.00565 0.00165 -0.00242 -0.00578 -0.00811 0.99754 D4 -1.05935 -0.00699 -0.00071 -0.06899 -0.06973 -1.12908 D5 0.99165 0.00003 -0.00324 -0.03009 -0.03349 0.95816 D6 -3.13944 -0.00330 0.00013 -0.03755 -0.03749 3.10626 D7 1.00223 -0.00268 -0.00262 -0.04380 -0.04635 0.95589 D8 3.05324 0.00433 -0.00515 -0.00489 -0.01011 3.04313 D9 -1.07785 0.00101 -0.00179 -0.01235 -0.01411 -1.09196 D10 -0.11972 0.00066 -0.00698 -0.05994 -0.06689 -0.18660 D11 -2.23400 -0.00358 -0.00814 -0.07823 -0.08534 -2.31934 D12 2.02019 0.00082 -0.00433 -0.03910 -0.04448 1.97571 D13 -3.12937 -0.00004 0.00071 0.00977 0.01028 -3.11909 D14 -1.03472 0.00011 0.00073 0.01140 0.01193 -1.02279 D15 1.06037 0.00076 0.00077 0.01835 0.01905 1.07942 D16 1.04215 -0.00041 -0.00029 -0.01230 -0.01262 1.02953 D17 3.13680 -0.00026 -0.00028 -0.01066 -0.01097 3.12583 D18 -1.05129 0.00039 -0.00024 -0.00371 -0.00385 -1.05514 D19 -1.05560 -0.00056 -0.00049 -0.00933 -0.00972 -1.06532 D20 1.03905 -0.00041 -0.00047 -0.00769 -0.00808 1.03097 D21 3.13415 0.00024 -0.00043 -0.00074 -0.00095 3.13319 D22 -3.11678 0.00045 0.00145 0.00061 0.00197 -3.11481 D23 -1.03839 0.00023 0.00051 -0.00661 -0.00626 -1.04465 D24 1.05761 0.00034 0.00061 -0.00505 -0.00461 1.05300 D25 -1.04331 -0.00058 0.00023 0.00570 0.00611 -1.03720 D26 1.03508 -0.00080 -0.00071 -0.00152 -0.00211 1.03297 D27 3.13108 -0.00069 -0.00061 0.00004 -0.00047 3.13062 D28 1.03607 0.00038 -0.00065 -0.00027 -0.00087 1.03520 D29 3.11446 0.00016 -0.00158 -0.00749 -0.00909 3.10536 D30 -1.07273 0.00027 -0.00149 -0.00594 -0.00745 -1.08018 D31 3.10037 0.00001 -0.00240 -0.01231 -0.01484 3.08553 D32 -0.06630 0.00057 -0.00387 -0.01472 -0.01846 -0.08477 D33 3.11652 0.00016 -0.00146 -0.00438 -0.00596 3.11057 Item Value Threshold Converged? Maximum Force 0.071664 0.000450 NO RMS Force 0.013314 0.000300 NO Maximum Displacement 0.468075 0.001800 NO RMS Displacement 0.089508 0.001200 NO Predicted change in Energy=-1.896087D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177602 0.017212 0.127710 2 6 0 -0.030556 0.086601 1.658299 3 6 0 1.474057 -0.022704 1.986649 4 1 0 1.625531 -0.000818 3.069959 5 1 0 1.908268 -0.953210 1.601947 6 1 0 2.024674 0.817091 1.547508 7 6 0 -0.568946 1.412954 2.254291 8 1 0 -0.417259 1.425080 3.339027 9 1 0 -0.017099 2.256796 1.823915 10 1 0 -1.627613 1.591353 2.066731 11 1 0 -0.546803 -0.773049 2.105498 12 8 0 -1.491783 -0.026002 -0.499468 13 6 0 -2.654883 -0.215818 0.154579 14 8 0 -3.674381 -0.175705 -0.451161 15 1 0 -2.584970 -0.426960 1.223223 16 1 0 0.311062 0.899845 -0.297428 17 1 0 0.299696 -0.883049 -0.270396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539201 0.000000 3 C 2.487012 1.543899 0.000000 4 H 3.450862 2.177855 1.094068 0.000000 5 H 2.732389 2.200778 1.096529 1.772584 0.000000 6 H 2.739645 2.184001 1.096029 1.773738 1.774959 7 C 2.573634 1.550575 2.511297 2.734922 3.487245 8 H 3.514553 2.183097 2.738993 2.505709 3.752572 9 H 2.814002 2.176547 2.728764 3.057398 3.749727 10 H 2.887949 2.231969 3.497421 3.758247 4.381013 11 H 2.161589 1.097952 2.158940 2.499113 2.512648 12 O 1.456808 2.608413 3.870012 4.739102 4.103170 13 C 2.488362 3.039692 4.521275 5.183398 4.843653 14 O 3.549615 4.218540 5.698486 6.365370 5.998811 15 H 2.681950 2.641603 4.149933 4.617397 4.539775 16 H 1.094795 2.145446 2.724090 3.725362 3.097177 17 H 1.093971 2.183839 2.685809 3.700560 2.469432 6 7 8 9 10 6 H 0.000000 7 C 2.753445 0.000000 8 H 3.089050 1.095358 0.000000 9 H 2.513561 1.096279 1.774104 0.000000 10 H 3.769386 1.089853 1.763899 1.759411 0.000000 11 H 3.074475 2.191174 2.523915 3.088663 2.600010 12 O 4.155284 3.241205 4.241967 3.575467 3.036390 13 C 4.990532 3.378287 4.223768 3.982261 2.824442 14 O 6.120420 4.414412 5.247559 4.946588 3.694798 15 H 4.785565 2.917659 3.550443 3.762623 2.387807 16 H 2.519346 2.747538 3.745682 2.539508 3.134628 17 H 3.028333 3.521394 4.343895 3.787495 3.911438 11 12 13 14 15 11 H 0.000000 12 O 2.870002 0.000000 13 C 2.925849 1.347817 0.000000 14 O 4.083511 2.188259 1.186552 0.000000 15 H 2.247734 2.079300 1.091545 2.013332 0.000000 16 H 3.050994 2.036728 3.200913 4.130883 3.529843 17 H 2.524586 1.999099 3.058650 4.040581 3.280276 16 17 16 H 0.000000 17 H 1.783135 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 -0.269828 -0.935011 0.345557 2 6 0 -1.185550 0.097778 -0.335574 3 6 0 -2.621183 -0.469905 -0.317793 4 1 0 -3.306418 0.223608 -0.814258 5 1 0 -2.683549 -1.435830 -0.833036 6 1 0 -2.965295 -0.611053 0.713199 7 6 0 -1.189557 1.468266 0.389705 8 1 0 -1.874541 2.157598 -0.115694 9 1 0 -1.539678 1.334738 1.419954 10 1 0 -0.213711 1.950806 0.441280 11 1 0 -0.872452 0.217327 -1.381125 12 8 0 1.174566 -0.749004 0.383198 13 6 0 1.852937 0.181379 -0.317380 14 8 0 3.025617 0.280693 -0.166175 15 1 0 1.272333 0.783662 -1.018538 16 1 0 -0.573453 -1.013636 1.394465 17 1 0 -0.365618 -1.915777 -0.129516 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8198704 1.3297625 1.1776312 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 311.0824474787 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= 4.17D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/324306/Gau-24256.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999813 0.017651 -0.002323 -0.007587 Ang= 2.22 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) = -346.991721066 A.U. after 13 cycles NFock= 13 Conv=0.79D-08 -V/T= 2.0092 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 -0.004706198 -0.005106383 -0.001716092 2 6 -0.002703037 0.006698361 -0.001385524 3 6 -0.003638406 -0.003785647 -0.001878232 4 1 0.000673863 0.000319049 0.000316601 5 1 0.000035687 0.000296939 0.000294083 6 1 0.000798213 0.000231646 0.000300142 7 6 0.003362991 -0.006133903 -0.001865634 8 1 0.000058476 0.000645725 0.000015308 9 1 0.000311332 0.000753333 0.000649876 10 1 -0.003353919 -0.001412367 -0.001322228 11 1 0.000096901 0.000827874 0.001859653 12 8 0.005946387 0.007739725 0.009608753 13 6 0.025508679 -0.000604597 -0.001637266 14 8 -0.032350977 -0.000161829 -0.010016414 15 1 0.003441377 -0.000373235 0.006741771 16 1 0.000009064 -0.000914893 -0.002899919 17 1 0.006509568 0.000980199 0.002935124 ------------------------------------------------------------------- Cartesian Forces: Max 0.032350977 RMS 0.006741648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032903942 RMS 0.005066698 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 2 3 DE= -1.72D-02 DEPred=-1.90D-02 R= 9.06D-01 TightC=F SS= 1.41D+00 RLast= 3.45D-01 DXNew= 5.0454D-01 1.0346D+00 Trust test= 9.06D-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 0.00252 0.00369 0.00466 Eigenvalues --- 0.02469 0.03760 0.03937 0.04405 0.05002 Eigenvalues --- 0.05142 0.05386 0.05543 0.05566 0.05669 Eigenvalues --- 0.12579 0.14637 0.15650 0.15822 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16025 0.16341 Eigenvalues --- 0.16914 0.21182 0.24093 0.28106 0.28515 Eigenvalues --- 0.28528 0.31602 0.32379 0.34632 0.34787 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.35041 0.80528 0.85158 RFO step: Lambda=-1.03481266D-02 EMin= 2.36821976D-03 Quartic linear search produced a step of -0.03975. Iteration 1 RMS(Cart)= 0.20392221 RMS(Int)= 0.03296975 Iteration 2 RMS(Cart)= 0.07050700 RMS(Int)= 0.00293032 Iteration 3 RMS(Cart)= 0.00475440 RMS(Int)= 0.00052568 Iteration 4 RMS(Cart)= 0.00002042 RMS(Int)= 0.00052552 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90867 -0.00350 0.00083 -0.02643 -0.02560 2.88307 R2 2.75297 -0.00451 0.00355 -0.03825 -0.03470 2.71827 R3 2.06886 0.00039 -0.00025 0.00105 0.00079 2.06965 R4 2.06731 0.00096 -0.00019 0.00208 0.00189 2.06920 R5 2.91755 -0.00207 -0.00021 -0.00642 -0.00662 2.91092 R6 2.93016 -0.00636 0.00024 -0.03540 -0.03516 2.89500 R7 2.07483 0.00006 -0.00041 -0.00003 -0.00044 2.07439 R8 2.06749 0.00041 -0.00019 0.00064 0.00045 2.06794 R9 2.07214 -0.00034 -0.00034 -0.00093 -0.00127 2.07087 R10 2.07119 0.00046 -0.00031 0.00110 0.00079 2.07198 R11 2.06993 0.00003 -0.00024 -0.00075 -0.00099 2.06894 R12 2.07167 0.00048 -0.00033 0.00118 0.00085 2.07252 R13 2.05952 0.00325 -0.00075 0.02365 0.02290 2.08243 R14 2.54700 0.00072 0.00857 -0.00969 -0.00112 2.54589 R15 2.24226 0.03290 0.00425 0.05204 0.05628 2.29854 R16 2.06272 0.00690 -0.00071 0.03058 0.02986 2.09258 A1 2.11253 -0.01160 -0.00099 -0.12484 -0.12512 1.98741 A2 1.88301 0.00532 -0.00153 0.06117 0.05916 1.94217 A3 1.93616 -0.00189 -0.00070 -0.00897 -0.00799 1.92817 A4 1.83318 0.00116 0.00236 -0.00330 -0.00045 1.83274 A5 1.78493 0.00969 0.00082 0.10673 0.10743 1.89237 A6 1.90434 -0.00232 0.00030 -0.02877 -0.02896 1.87538 A7 1.87695 -0.00117 0.00081 -0.00529 -0.00432 1.87263 A8 1.96883 -0.00177 -0.00049 -0.02139 -0.02213 1.94670 A9 1.90161 0.00177 -0.00005 0.01870 0.01838 1.91998 A10 1.89357 0.00410 -0.00135 0.05276 0.05161 1.94519 A11 1.89249 -0.00144 0.00071 -0.02639 -0.02546 1.86702 A12 1.92829 -0.00150 0.00042 -0.01857 -0.01788 1.91040 A13 1.92207 0.00062 -0.00025 0.00210 0.00186 1.92393 A14 1.95129 0.00006 -0.00130 0.00520 0.00390 1.95519 A15 1.92851 0.00083 -0.00053 0.00554 0.00501 1.93352 A16 1.88550 -0.00035 0.00074 -0.00335 -0.00260 1.88290 A17 1.88793 -0.00085 0.00067 -0.00711 -0.00644 1.88149 A18 1.88673 -0.00039 0.00072 -0.00307 -0.00235 1.88437 A19 1.91987 0.00114 -0.00046 0.01008 0.00957 1.92944 A20 1.91001 0.00143 -0.00030 0.01292 0.01263 1.92264 A21 1.99452 -0.00333 -0.00090 -0.03910 -0.03994 1.95458 A22 1.88656 -0.00098 0.00064 -0.00723 -0.00668 1.87988 A23 1.87878 0.00081 0.00053 0.01052 0.01106 1.88983 A24 1.87069 0.00097 0.00058 0.01389 0.01457 1.88526 A25 2.18185 -0.00937 0.00221 -0.12153 -0.11932 2.06252 A26 2.08170 0.01409 -0.00021 0.06702 0.06681 2.14851 A27 2.03426 -0.01019 0.00276 -0.06682 -0.06407 1.97019 A28 2.16683 -0.00388 -0.00254 -0.00006 -0.00260 2.16423 D1 3.04539 0.00004 0.00160 -0.11649 -0.11416 2.93122 D2 -1.15056 0.00329 0.00016 -0.06742 -0.06651 -1.21707 D3 0.99754 0.00144 0.00032 -0.09229 -0.09131 0.90624 D4 -1.12908 -0.00214 0.00277 -0.15814 -0.15572 -1.28480 D5 0.95816 0.00111 0.00133 -0.10907 -0.10807 0.85009 D6 3.10626 -0.00073 0.00149 -0.13395 -0.13286 2.97340 D7 0.95589 -0.00277 0.00184 -0.16049 -0.15898 0.79690 D8 3.04313 0.00048 0.00040 -0.11143 -0.11134 2.93179 D9 -1.09196 -0.00136 0.00056 -0.13630 -0.13613 -1.22808 D10 -0.18660 -0.00028 0.00266 -0.30284 -0.29726 -0.48387 D11 -2.31934 -0.00045 0.00339 -0.29614 -0.29333 -2.61267 D12 1.97571 -0.00210 0.00177 -0.30510 -0.30567 1.67004 D13 -3.11909 -0.00047 -0.00041 -0.00612 -0.00644 -3.12553 D14 -1.02279 -0.00045 -0.00047 -0.00551 -0.00590 -1.02869 D15 1.07942 -0.00034 -0.00076 -0.00214 -0.00281 1.07662 D16 1.02953 -0.00004 0.00050 -0.00805 -0.00771 1.02182 D17 3.12583 -0.00002 0.00044 -0.00744 -0.00717 3.11866 D18 -1.05514 0.00009 0.00015 -0.00407 -0.00408 -1.05922 D19 -1.06532 0.00022 0.00039 -0.00095 -0.00049 -1.06581 D20 1.03097 0.00024 0.00032 -0.00034 0.00005 1.03103 D21 3.13319 0.00036 0.00004 0.00303 0.00314 3.13634 D22 -3.11481 -0.00034 -0.00008 -0.02088 -0.02081 -3.13562 D23 -1.04465 0.00002 0.00025 -0.01582 -0.01534 -1.05999 D24 1.05300 0.00008 0.00018 -0.01479 -0.01445 1.03855 D25 -1.03720 -0.00016 -0.00024 -0.00549 -0.00582 -1.04302 D26 1.03297 0.00021 0.00008 -0.00043 -0.00035 1.03262 D27 3.13062 0.00026 0.00002 0.00060 0.00053 3.13115 D28 1.03520 -0.00029 0.00003 -0.01637 -0.01648 1.01872 D29 3.10536 0.00007 0.00036 -0.01131 -0.01101 3.09435 D30 -1.08018 0.00013 0.00030 -0.01027 -0.01012 -1.09030 D31 3.08553 0.00023 0.00059 -0.07719 -0.07653 3.00901 D32 -0.08477 0.00089 0.00073 -0.07204 -0.07139 -0.15615 D33 3.11057 0.00063 0.00024 0.00453 0.00484 3.11540 Item Value Threshold Converged? Maximum Force 0.032904 0.000450 NO RMS Force 0.005067 0.000300 NO Maximum Displacement 0.909200 0.001800 NO RMS Displacement 0.243990 0.001200 NO Predicted change in Energy=-7.414089D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.158731 0.161589 0.073752 2 6 0 -0.104992 0.178296 1.598366 3 6 0 1.345729 -0.137396 2.008923 4 1 0 1.435397 -0.153766 3.099427 5 1 0 1.677774 -1.110311 1.629345 6 1 0 2.033096 0.626957 1.627499 7 6 0 -0.566340 1.525764 2.162651 8 1 0 -0.515646 1.522034 3.256306 9 1 0 0.085740 2.330101 1.801201 10 1 0 -1.600034 1.765445 1.865373 11 1 0 -0.734833 -0.623449 2.005173 12 8 0 -1.493770 0.167663 -0.461751 13 6 0 -2.480421 -0.367518 0.283309 14 8 0 -3.656335 -0.291559 -0.018237 15 1 0 -2.103842 -0.899280 1.178650 16 1 0 0.321112 1.049932 -0.350618 17 1 0 0.367491 -0.714883 -0.318487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525653 0.000000 3 C 2.469348 1.540393 0.000000 4 H 3.434444 2.176292 1.094306 0.000000 5 H 2.722196 2.199937 1.095855 1.770555 0.000000 6 H 2.726684 2.184849 1.096446 1.770125 1.773234 7 C 2.527967 1.531969 2.538847 2.775847 3.502764 8 H 3.479490 2.173254 2.788259 2.576721 3.793064 9 H 2.783217 2.169743 2.778356 3.110717 3.794805 10 H 2.803501 2.196699 3.509834 3.797382 4.366888 11 H 2.162999 1.097719 2.136586 2.475458 2.489770 12 O 1.438446 2.484532 3.776247 4.622264 4.008065 13 C 2.390421 2.769467 4.203585 4.828027 4.433299 14 O 3.528036 3.930166 5.399425 5.971981 5.642481 15 H 2.475823 2.309271 3.628961 4.095288 3.814220 16 H 1.095214 2.177121 2.833200 3.820122 3.229154 17 H 1.094972 2.166873 2.589842 3.624557 2.380599 6 7 8 9 10 6 H 0.000000 7 C 2.802019 0.000000 8 H 3.154404 1.094836 0.000000 9 H 2.592888 1.096728 1.769737 0.000000 10 H 3.814758 1.101973 1.780405 1.778986 0.000000 11 H 3.060650 2.161551 2.493285 3.072198 2.544588 12 O 4.124887 3.097103 4.076149 3.505987 2.824837 13 C 4.813280 3.283314 4.033542 4.020737 2.797774 14 O 5.993475 4.196070 4.886275 4.917986 3.465202 15 H 4.432281 3.035294 3.563956 3.951043 2.797529 16 H 2.650046 2.707491 3.732686 2.514868 3.018838 17 H 2.891649 3.471107 4.308466 3.720805 3.846093 11 12 13 14 15 11 H 0.000000 12 O 2.699548 0.000000 13 C 2.465237 1.347224 0.000000 14 O 3.569246 2.254835 1.216336 0.000000 15 H 1.622778 2.049750 1.107348 2.052340 0.000000 16 H 3.076520 2.021026 3.203064 4.210720 3.466770 17 H 2.573495 2.064874 2.931455 4.057158 2.895326 16 17 16 H 0.000000 17 H 1.765716 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 -0.293838 -0.944714 0.499533 2 6 0 -1.057767 0.125338 -0.274431 3 6 0 -2.471622 -0.424523 -0.541785 4 1 0 -3.058772 0.302103 -1.111676 5 1 0 -2.447715 -1.359666 -1.112603 6 1 0 -2.998889 -0.616638 0.400168 7 6 0 -1.107677 1.448667 0.495788 8 1 0 -1.664071 2.202349 -0.070829 9 1 0 -1.619101 1.308200 1.455750 10 1 0 -0.100083 1.844807 0.701147 11 1 0 -0.587365 0.289104 -1.252638 12 8 0 1.120835 -0.700081 0.588862 13 6 0 1.706745 0.010878 -0.394124 14 8 0 2.863207 0.384572 -0.344920 15 1 0 1.032654 0.194529 -1.253248 16 1 0 -0.637241 -1.005626 1.537732 17 1 0 -0.446808 -1.928969 0.044773 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2521114 1.4455770 1.3127993 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 315.6652580397 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= 3.87D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/324306/Gau-24256.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 0.007350 0.003809 0.003633 Ang= 1.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -346.988940861 A.U. after 15 cycles NFock= 15 Conv=0.98D-08 -V/T= 2.0092 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 -0.002363651 -0.005983765 0.000003021 2 6 0.018191460 0.002064183 0.004560175 3 6 -0.001440387 0.002339141 0.002975863 4 1 0.001215158 0.000222549 0.000679634 5 1 -0.000668733 -0.000099583 -0.000137872 6 1 0.001045888 0.000196937 0.000077283 7 6 -0.004361512 -0.000419882 0.000535889 8 1 -0.001032921 0.000524867 0.000477294 9 1 -0.000676604 0.000492335 -0.000287037 10 1 0.003980138 -0.000211799 0.001589993 11 1 0.007718056 0.003154016 0.002050273 12 8 -0.009531564 0.004708319 -0.000944581 13 6 -0.021842600 -0.005409014 -0.007542530 14 8 0.021816654 -0.000439549 0.003522486 15 1 -0.011491205 0.000991316 -0.007952960 16 1 0.000098733 0.000016557 0.001662222 17 1 -0.000656909 -0.002146630 -0.001269153 ------------------------------------------------------------------- Cartesian Forces: Max 0.021842600 RMS 0.006108150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.061475048 RMS 0.010899697 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 4 3 DE= 2.78D-03 DEPred=-7.41D-03 R=-3.75D-01 Trust test=-3.75D-01 RLast= 6.96D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.59899. Iteration 1 RMS(Cart)= 0.13765278 RMS(Int)= 0.01066315 Iteration 2 RMS(Cart)= 0.01743744 RMS(Int)= 0.00019302 Iteration 3 RMS(Cart)= 0.00026353 RMS(Int)= 0.00012716 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00012716 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88307 0.01343 0.01534 0.00000 0.01534 2.89840 R2 2.71827 0.02434 0.02078 0.00000 0.02078 2.73905 R3 2.06965 -0.00059 -0.00047 0.00000 -0.00047 2.06918 R4 2.06920 0.00186 -0.00113 0.00000 -0.00113 2.06806 R5 2.91092 0.00056 0.00397 0.00000 0.00397 2.91489 R6 2.89500 0.00183 0.02106 0.00000 0.02106 2.91606 R7 2.07439 -0.00597 0.00026 0.00000 0.00026 2.07465 R8 2.06794 0.00077 -0.00027 0.00000 -0.00027 2.06767 R9 2.07087 -0.00007 0.00076 0.00000 0.00076 2.07163 R10 2.07198 0.00077 -0.00047 0.00000 -0.00047 2.07151 R11 2.06894 0.00042 0.00059 0.00000 0.00059 2.06953 R12 2.07252 0.00006 -0.00051 0.00000 -0.00051 2.07201 R13 2.08243 -0.00421 -0.01372 0.00000 -0.01372 2.06871 R14 2.54589 0.00376 0.00067 0.00000 0.00067 2.54656 R15 2.29854 -0.02199 -0.03371 0.00000 -0.03371 2.26483 R16 2.09258 -0.01081 -0.01789 0.00000 -0.01789 2.07470 A1 1.98741 0.04792 0.07494 0.00000 0.07479 2.06220 A2 1.94217 -0.01669 -0.03544 0.00000 -0.03534 1.90683 A3 1.92817 -0.00618 0.00479 0.00000 0.00440 1.93257 A4 1.83274 -0.01701 0.00027 0.00000 0.00014 1.83288 A5 1.89237 -0.01554 -0.06435 0.00000 -0.06433 1.82803 A6 1.87538 0.00517 0.01734 0.00000 0.01748 1.89286 A7 1.87263 0.00200 0.00259 0.00000 0.00255 1.87519 A8 1.94670 -0.00085 0.01326 0.00000 0.01332 1.96002 A9 1.91998 0.00172 -0.01101 0.00000 -0.01094 1.90904 A10 1.94519 -0.00103 -0.03092 0.00000 -0.03097 1.91422 A11 1.86702 -0.00154 0.01525 0.00000 0.01520 1.88222 A12 1.91040 -0.00025 0.01071 0.00000 0.01064 1.92105 A13 1.92393 0.00159 -0.00111 0.00000 -0.00111 1.92282 A14 1.95519 -0.00142 -0.00234 0.00000 -0.00233 1.95285 A15 1.93352 0.00098 -0.00300 0.00000 -0.00300 1.93052 A16 1.88290 -0.00012 0.00156 0.00000 0.00156 1.88446 A17 1.88149 -0.00112 0.00385 0.00000 0.00385 1.88535 A18 1.88437 0.00004 0.00141 0.00000 0.00141 1.88579 A19 1.92944 0.00102 -0.00573 0.00000 -0.00572 1.92372 A20 1.92264 0.00050 -0.00756 0.00000 -0.00756 1.91507 A21 1.95458 0.00068 0.02392 0.00000 0.02391 1.97849 A22 1.87988 -0.00029 0.00400 0.00000 0.00403 1.88390 A23 1.88983 -0.00113 -0.00662 0.00000 -0.00662 1.88321 A24 1.88526 -0.00089 -0.00873 0.00000 -0.00875 1.87651 A25 2.06252 0.06148 0.07147 0.00000 0.07147 2.13400 A26 2.14851 -0.00929 -0.04002 0.00000 -0.04002 2.10849 A27 1.97019 0.01355 0.03838 0.00000 0.03838 2.00857 A28 2.16423 -0.00429 0.00156 0.00000 0.00156 2.16579 D1 2.93122 0.00578 0.06838 0.00000 0.06820 2.99942 D2 -1.21707 0.00530 0.03984 0.00000 0.03966 -1.17741 D3 0.90624 0.00559 0.05469 0.00000 0.05453 0.96076 D4 -1.28480 0.00463 0.09327 0.00000 0.09337 -1.19143 D5 0.85009 0.00415 0.06473 0.00000 0.06482 0.91491 D6 2.97340 0.00444 0.07958 0.00000 0.07969 3.05309 D7 0.79690 -0.00374 0.09523 0.00000 0.09531 0.89221 D8 2.93179 -0.00422 0.06669 0.00000 0.06676 2.99856 D9 -1.22808 -0.00393 0.08154 0.00000 0.08163 -1.14645 D10 -0.48387 -0.01190 0.17806 0.00000 0.17735 -0.30651 D11 -2.61267 -0.00780 0.17570 0.00000 0.17583 -2.43685 D12 1.67004 0.00157 0.18309 0.00000 0.18367 1.85371 D13 -3.12553 -0.00091 0.00386 0.00000 0.00384 -3.12169 D14 -1.02869 -0.00092 0.00353 0.00000 0.00352 -1.02518 D15 1.07662 -0.00116 0.00168 0.00000 0.00166 1.07828 D16 1.02182 -0.00054 0.00462 0.00000 0.00466 1.02648 D17 3.11866 -0.00055 0.00430 0.00000 0.00433 3.12299 D18 -1.05922 -0.00078 0.00244 0.00000 0.00248 -1.05674 D19 -1.06581 0.00132 0.00029 0.00000 0.00027 -1.06554 D20 1.03103 0.00131 -0.00003 0.00000 -0.00005 1.03098 D21 3.13634 0.00108 -0.00188 0.00000 -0.00190 3.13443 D22 -3.13562 -0.00025 0.01246 0.00000 0.01243 -3.12319 D23 -1.05999 0.00035 0.00919 0.00000 0.00914 -1.05085 D24 1.03855 0.00002 0.00866 0.00000 0.00862 1.04717 D25 -1.04302 0.00101 0.00349 0.00000 0.00351 -1.03951 D26 1.03262 0.00161 0.00021 0.00000 0.00021 1.03283 D27 3.13115 0.00128 -0.00032 0.00000 -0.00030 3.13085 D28 1.01872 -0.00168 0.00987 0.00000 0.00990 1.02862 D29 3.09435 -0.00108 0.00660 0.00000 0.00661 3.10096 D30 -1.09030 -0.00141 0.00606 0.00000 0.00610 -1.08420 D31 3.00901 -0.00149 0.04584 0.00000 0.04582 3.05483 D32 -0.15615 -0.00320 0.04276 0.00000 0.04278 -0.11338 D33 3.11540 -0.00167 -0.00290 0.00000 -0.00291 3.11249 Item Value Threshold Converged? Maximum Force 0.061475 0.000450 NO RMS Force 0.010900 0.000300 NO Maximum Displacement 0.552832 0.001800 NO RMS Displacement 0.146256 0.001200 NO Predicted change in Energy=-2.283810D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.165058 0.074063 0.101750 2 6 0 -0.060062 0.122727 1.631146 3 6 0 1.425909 -0.067031 1.998794 4 1 0 1.549468 -0.059836 3.085935 5 1 0 1.822835 -1.015922 1.619530 6 1 0 2.033079 0.745470 1.583065 7 6 0 -0.572401 1.457790 2.211072 8 1 0 -0.464752 1.463215 3.300904 9 1 0 0.020631 2.287769 1.808989 10 1 0 -1.622447 1.658764 1.975680 11 1 0 -0.622888 -0.715752 2.061811 12 8 0 -1.486796 0.048874 -0.492610 13 6 0 -2.587021 -0.278278 0.213398 14 8 0 -3.676934 -0.205453 -0.279732 15 1 0 -2.396388 -0.630510 1.235619 16 1 0 0.319630 0.959854 -0.321802 17 1 0 0.334588 -0.816128 -0.292666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533768 0.000000 3 C 2.479891 1.542493 0.000000 4 H 3.444254 2.177229 1.094163 0.000000 5 H 2.728267 2.200444 1.096259 1.771771 0.000000 6 H 2.734390 2.184344 1.096196 1.772292 1.774270 7 C 2.555361 1.543114 2.522575 2.751527 3.493755 8 H 3.500592 2.179169 2.758939 2.534360 3.769110 9 H 2.801721 2.173832 2.748803 3.078828 3.768050 10 H 2.854273 2.217918 3.503053 3.774559 4.376157 11 H 2.162234 1.097858 2.149972 2.489615 2.503452 12 O 1.449445 2.559563 3.834629 4.694326 4.067994 13 C 2.450003 2.925122 4.397258 5.040806 4.687019 14 O 3.543576 4.103769 5.590157 6.218054 5.874650 15 H 2.600176 2.486408 3.938261 4.395351 4.254147 16 H 1.094963 2.158461 2.768306 3.763634 3.151521 17 H 1.094372 2.176752 2.646303 3.669176 2.431314 6 7 8 9 10 6 H 0.000000 7 C 2.773143 0.000000 8 H 3.115332 1.095149 0.000000 9 H 2.545520 1.096459 1.772370 0.000000 10 H 3.788288 1.094713 1.770513 1.767241 0.000000 11 H 3.068962 2.179246 2.511625 3.082073 2.577763 12 O 4.145261 3.182933 4.175605 3.547160 2.950017 13 C 4.926396 3.326159 4.131527 3.991286 2.790730 14 O 6.080997 4.313770 5.091514 4.924521 3.575346 15 H 4.651260 2.939291 3.518565 3.832373 2.527340 16 H 2.571067 2.731138 3.740672 2.528444 3.088456 17 H 2.973521 3.501720 4.329907 3.761609 3.885932 11 12 13 14 15 11 H 0.000000 12 O 2.802865 0.000000 13 C 2.732368 1.347579 0.000000 14 O 3.882065 2.215108 1.198496 0.000000 15 H 1.958356 2.067775 1.097882 2.028981 0.000000 16 H 3.062288 2.030329 3.204377 4.163200 3.511634 17 H 2.543698 2.026240 3.013500 4.057759 3.135019 16 17 16 H 0.000000 17 H 1.776284 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 -0.281748 -0.945978 0.403716 2 6 0 -1.133524 0.110967 -0.310279 3 6 0 -2.570373 -0.441614 -0.407256 4 1 0 -3.214542 0.271986 -0.929764 5 1 0 -2.606808 -1.392144 -0.952186 6 1 0 -2.988477 -0.607045 0.592477 7 6 0 -1.144828 1.458932 0.440762 8 1 0 -1.776415 2.181169 -0.087274 9 1 0 -1.559676 1.319004 1.446020 10 1 0 -0.149852 1.901305 0.553573 11 1 0 -0.757732 0.252195 -1.332105 12 8 0 1.152428 -0.744082 0.460874 13 6 0 1.791214 0.115125 -0.357468 14 8 0 2.963711 0.327936 -0.229586 15 1 0 1.166019 0.564436 -1.140154 16 1 0 -0.599682 -1.020106 1.448880 17 1 0 -0.406392 -1.926228 -0.066629 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6010504 1.3756612 1.2275753 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 312.8825147821 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= 4.05D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/324306/Gau-24256.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000106 0.001066 0.002439 Ang= -0.31 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.008096 -0.002795 -0.001152 Ang= -0.99 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) = -346.993884826 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0092 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 -0.004465976 -0.006103711 -0.000800337 2 6 0.004725390 0.004870743 -0.000098556 3 6 -0.002851081 -0.001336513 -0.000037033 4 1 0.000883126 0.000324083 0.000443285 5 1 -0.000255859 0.000117227 0.000129989 6 1 0.000813940 0.000169316 0.000179139 7 6 0.000189408 -0.004087332 -0.000894700 8 1 -0.000386654 0.000559457 0.000232763 9 1 -0.000110920 0.000580789 0.000299073 10 1 -0.000329039 -0.000765500 -0.000357674 11 1 0.001943200 0.000846621 0.001264880 12 8 0.000136357 0.006762254 0.004908843 13 6 0.006854814 -0.000542735 -0.005882224 14 8 -0.010065762 -0.000802142 -0.000654802 15 1 -0.000705497 0.000109795 0.000998665 16 1 0.000006908 -0.000531557 -0.001065726 17 1 0.003617644 -0.000170798 0.001334414 ------------------------------------------------------------------- Cartesian Forces: Max 0.010065762 RMS 0.002845966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009816038 RMS 0.002243351 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 4 3 5 ITU= 0 -1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00262 0.00363 0.01887 Eigenvalues --- 0.02525 0.03761 0.03882 0.04628 0.05110 Eigenvalues --- 0.05228 0.05368 0.05529 0.05549 0.06047 Eigenvalues --- 0.12308 0.13670 0.15241 0.15947 0.16000 Eigenvalues --- 0.16000 0.16000 0.16013 0.16123 0.16529 Eigenvalues --- 0.17312 0.20517 0.23860 0.27950 0.28506 Eigenvalues --- 0.28578 0.31794 0.32540 0.34529 0.34780 Eigenvalues --- 0.34809 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34828 0.35117 0.81196 0.97054 RFO step: Lambda=-3.98417946D-03 EMin= 2.36508514D-03 Quartic linear search produced a step of 0.02919. Iteration 1 RMS(Cart)= 0.06766260 RMS(Int)= 0.00343225 Iteration 2 RMS(Cart)= 0.00930583 RMS(Int)= 0.00033204 Iteration 3 RMS(Cart)= 0.00006516 RMS(Int)= 0.00032959 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00032959 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89840 0.00152 -0.00030 -0.00179 -0.00209 2.89631 R2 2.73905 0.00361 -0.00041 -0.00368 -0.00409 2.73496 R3 2.06918 -0.00002 0.00001 0.00119 0.00120 2.07038 R4 2.06806 0.00131 0.00002 0.00560 0.00562 2.07368 R5 2.91489 -0.00110 -0.00008 -0.00676 -0.00684 2.90805 R6 2.91606 -0.00327 -0.00041 -0.02162 -0.02203 2.89403 R7 2.07465 -0.00115 -0.00001 -0.00213 -0.00213 2.07252 R8 2.06767 0.00055 0.00001 0.00266 0.00267 2.07034 R9 2.07163 -0.00024 -0.00001 -0.00024 -0.00026 2.07137 R10 2.07151 0.00050 0.00001 0.00293 0.00294 2.07445 R11 2.06953 0.00019 -0.00001 0.00128 0.00127 2.07080 R12 2.07201 0.00027 0.00001 0.00234 0.00235 2.07436 R13 2.06871 0.00025 0.00027 0.00645 0.00672 2.07543 R14 2.54656 0.00059 -0.00001 -0.01958 -0.01959 2.52697 R15 2.26483 0.00937 0.00066 0.02464 0.02530 2.29013 R16 2.07470 0.00077 0.00035 0.01307 0.01342 2.08812 A1 2.06220 0.00615 -0.00147 0.02212 0.01979 2.08200 A2 1.90683 -0.00113 0.00070 -0.01337 -0.01279 1.89404 A3 1.93257 -0.00304 -0.00010 -0.00539 -0.00714 1.92543 A4 1.83288 -0.00387 -0.00001 -0.04379 -0.04342 1.78946 A5 1.82803 0.00159 0.00126 0.06655 0.06693 1.89497 A6 1.89286 0.00005 -0.00033 -0.03036 -0.03043 1.86243 A7 1.87519 0.00035 -0.00005 0.00532 0.00503 1.88022 A8 1.96002 -0.00130 -0.00026 0.00036 -0.00022 1.95980 A9 1.90904 0.00110 0.00022 0.01267 0.01291 1.92195 A10 1.91422 0.00193 0.00060 0.02804 0.02862 1.94284 A11 1.88222 -0.00128 -0.00030 -0.02718 -0.02731 1.85491 A12 1.92105 -0.00078 -0.00021 -0.01976 -0.01977 1.90128 A13 1.92282 0.00100 0.00002 0.00873 0.00873 1.93155 A14 1.95285 -0.00054 0.00005 0.00100 0.00104 1.95389 A15 1.93052 0.00082 0.00006 0.00895 0.00898 1.93950 A16 1.88446 -0.00024 -0.00003 -0.00462 -0.00466 1.87980 A17 1.88535 -0.00092 -0.00008 -0.01067 -0.01078 1.87457 A18 1.88579 -0.00019 -0.00003 -0.00437 -0.00441 1.88138 A19 1.92372 0.00108 0.00011 0.01103 0.01111 1.93483 A20 1.91507 0.00101 0.00015 0.01160 0.01172 1.92679 A21 1.97849 -0.00165 -0.00047 -0.01433 -0.01475 1.96373 A22 1.88390 -0.00067 -0.00008 -0.00644 -0.00662 1.87728 A23 1.88321 0.00002 0.00013 -0.00246 -0.00229 1.88092 A24 1.87651 0.00021 0.00017 0.00031 0.00053 1.87704 A25 2.13400 0.00982 -0.00140 0.02267 0.02128 2.15527 A26 2.10849 0.00517 0.00078 0.05337 0.05414 2.16264 A27 2.00857 -0.00173 -0.00075 -0.03726 -0.03801 1.97056 A28 2.16579 -0.00343 -0.00003 -0.01594 -0.01598 2.14981 D1 2.99942 0.00179 -0.00134 0.14558 0.14434 -3.13943 D2 -1.17741 0.00362 -0.00078 0.18411 0.18337 -0.99404 D3 0.96076 0.00253 -0.00107 0.16814 0.16713 1.12789 D4 -1.19143 0.00005 -0.00182 0.09174 0.08981 -1.10162 D5 0.91491 0.00188 -0.00126 0.13027 0.12885 1.04377 D6 3.05309 0.00079 -0.00155 0.11430 0.11261 -3.11749 D7 0.89221 -0.00247 -0.00186 0.04257 0.04080 0.93302 D8 2.99856 -0.00064 -0.00130 0.08110 0.07984 3.07840 D9 -1.14645 -0.00173 -0.00159 0.06513 0.06359 -1.08286 D10 -0.30651 -0.00200 -0.00350 -0.22451 -0.22895 -0.53547 D11 -2.43685 -0.00143 -0.00343 -0.18642 -0.19041 -2.62726 D12 1.85371 -0.00056 -0.00356 -0.16215 -0.16420 1.68951 D13 -3.12169 -0.00044 -0.00008 -0.01038 -0.01036 -3.13205 D14 -1.02518 -0.00041 -0.00007 -0.00963 -0.00962 -1.03480 D15 1.07828 -0.00045 -0.00003 -0.00836 -0.00831 1.06996 D16 1.02648 -0.00022 -0.00009 -0.03089 -0.03109 0.99539 D17 3.12299 -0.00020 -0.00008 -0.03015 -0.03035 3.09264 D18 -1.05674 -0.00024 -0.00005 -0.02887 -0.02905 -1.08578 D19 -1.06554 0.00037 -0.00001 -0.00695 -0.00691 -1.07245 D20 1.03098 0.00039 0.00000 -0.00620 -0.00617 1.02481 D21 3.13443 0.00035 0.00004 -0.00493 -0.00487 3.12957 D22 -3.12319 -0.00060 -0.00024 -0.01423 -0.01454 -3.13774 D23 -1.05085 -0.00015 -0.00018 -0.00824 -0.00842 -1.05927 D24 1.04717 -0.00027 -0.00017 -0.00918 -0.00938 1.03779 D25 -1.03951 0.00030 -0.00007 0.01153 0.01148 -1.02803 D26 1.03283 0.00076 0.00000 0.01751 0.01761 1.05044 D27 3.13085 0.00063 0.00001 0.01658 0.01665 -3.13569 D28 1.02862 -0.00056 -0.00019 -0.01662 -0.01687 1.01175 D29 3.10096 -0.00011 -0.00013 -0.01063 -0.01075 3.09022 D30 -1.08420 -0.00023 -0.00012 -0.01156 -0.01171 -1.09591 D31 3.05483 0.00052 -0.00090 0.08510 0.08423 3.13906 D32 -0.11338 0.00072 -0.00084 0.09167 0.09081 -0.02257 D33 3.11249 0.00026 0.00006 0.00699 0.00706 3.11955 Item Value Threshold Converged? Maximum Force 0.009816 0.000450 NO RMS Force 0.002243 0.000300 NO Maximum Displacement 0.211788 0.001800 NO RMS Displacement 0.072083 0.001200 NO Predicted change in Energy=-2.576981D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.181108 0.034211 0.133949 2 6 0 -0.031639 0.121231 1.656822 3 6 0 1.461462 -0.042875 1.991264 4 1 0 1.622466 0.002248 3.074006 5 1 0 1.858329 -1.000454 1.634861 6 1 0 2.059054 0.757981 1.536770 7 6 0 -0.587751 1.431850 2.221070 8 1 0 -0.465551 1.471078 3.309350 9 1 0 -0.050503 2.289705 1.796336 10 1 0 -1.654808 1.566271 1.998557 11 1 0 -0.548081 -0.719728 2.135247 12 8 0 -1.496235 0.160947 -0.456812 13 6 0 -2.620219 -0.228008 0.154344 14 8 0 -3.725282 -0.123196 -0.331982 15 1 0 -2.436681 -0.676652 1.147331 16 1 0 0.363862 0.870551 -0.317582 17 1 0 0.284081 -0.885541 -0.242648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532663 0.000000 3 C 2.480645 1.538874 0.000000 4 H 3.449324 2.181429 1.095576 0.000000 5 H 2.735429 2.197872 1.096123 1.769797 0.000000 6 H 2.740452 2.188804 1.097749 1.767721 1.772571 7 C 2.544568 1.531456 2.535133 2.767006 3.499008 8 H 3.496951 2.177432 2.782585 2.563720 3.783227 9 H 2.804967 2.173039 2.786569 3.108653 3.807212 10 H 2.827678 2.199909 3.507213 3.787253 4.366061 11 H 2.169859 1.096729 2.125353 2.472608 2.473864 12 O 1.447280 2.571783 3.844814 4.713614 4.120322 13 C 2.453251 3.013330 4.479807 5.155368 4.779749 14 O 3.578133 4.202152 5.683857 6.341521 5.984544 15 H 2.572913 2.584652 4.038492 4.544190 4.334703 16 H 1.095599 2.148528 2.714746 3.720336 3.089681 17 H 1.097347 2.172845 2.662081 3.685056 2.452856 6 7 8 9 10 6 H 0.000000 7 C 2.815661 0.000000 8 H 3.166098 1.095821 0.000000 9 H 2.619883 1.097702 1.769639 0.000000 10 H 3.828754 1.098268 1.772448 1.771453 0.000000 11 H 3.055970 2.153654 2.486958 3.069061 2.543486 12 O 4.119576 3.100257 4.118583 3.420296 2.833534 13 C 4.977839 3.340271 4.181334 3.954549 2.748195 14 O 6.142251 4.333629 5.140706 4.884243 3.545782 15 H 4.735132 3.002872 3.629384 3.861908 2.523216 16 H 2.514949 2.768641 3.768712 2.579602 3.150167 17 H 3.003002 3.492892 4.328081 3.788349 3.846254 11 12 13 14 15 11 H 0.000000 12 O 2.897130 0.000000 13 C 2.908527 1.337213 0.000000 14 O 4.066654 2.250548 1.211883 0.000000 15 H 2.131818 2.039433 1.104985 2.038423 0.000000 16 H 3.062189 1.995716 3.214698 4.208187 3.518927 17 H 2.524752 2.076181 3.004149 4.082173 3.062388 16 17 16 H 0.000000 17 H 1.759500 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 -0.290954 -0.945339 0.339789 2 6 0 -1.178964 0.115433 -0.319951 3 6 0 -2.617692 -0.429877 -0.348824 4 1 0 -3.294671 0.289975 -0.821900 5 1 0 -2.688218 -1.370484 -0.907188 6 1 0 -2.991550 -0.613778 0.666786 7 6 0 -1.108911 1.463331 0.403665 8 1 0 -1.754478 2.202176 -0.084368 9 1 0 -1.451037 1.358668 1.441424 10 1 0 -0.090574 1.873769 0.430556 11 1 0 -0.882977 0.257473 -1.366388 12 8 0 1.123951 -0.685385 0.498180 13 6 0 1.833944 0.071711 -0.344940 14 8 0 3.018057 0.296440 -0.218305 15 1 0 1.231710 0.458636 -1.186720 16 1 0 -0.624379 -1.083965 1.374171 17 1 0 -0.414424 -1.912460 -0.163800 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7947368 1.3429692 1.2025502 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 311.9545390385 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= 4.02D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/324306/Gau-24256.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.006518 -0.001696 0.005212 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) = -346.995323487 A.U. after 13 cycles NFock= 13 Conv=0.20D-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 0.002873148 0.001445700 -0.002335716 2 6 0.000026557 -0.000952568 0.001819522 3 6 0.001212316 0.001532575 -0.000187422 4 1 -0.000622652 -0.000101159 -0.000248349 5 1 -0.000495621 -0.000116131 -0.000171017 6 1 -0.000086512 -0.000055839 -0.000011703 7 6 -0.001570601 0.002434326 0.000141245 8 1 -0.000236026 -0.000345110 -0.000176614 9 1 -0.000533062 0.000100882 -0.000017400 10 1 0.002221701 -0.000191645 0.000551259 11 1 -0.001848502 -0.000850449 -0.000646391 12 8 -0.000788415 0.005989811 -0.006196096 13 6 -0.010415120 -0.008229630 0.004597936 14 8 0.015718207 0.001299621 0.002815740 15 1 -0.002658172 0.000178405 -0.000323520 16 1 0.000896894 -0.000538849 0.000354547 17 1 -0.003694139 -0.001599940 0.000033979 ------------------------------------------------------------------- Cartesian Forces: Max 0.015718207 RMS 0.003421166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015349538 RMS 0.002565861 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.44D-03 DEPred=-2.58D-03 R= 5.58D-01 TightC=F SS= 1.41D+00 RLast= 5.34D-01 DXNew= 4.2426D-01 1.6028D+00 Trust test= 5.58D-01 RLast= 5.34D-01 DXMaxT set to 4.24D-01 ITU= 1 0 -1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00226 0.00237 0.00238 0.00365 0.01861 Eigenvalues --- 0.02532 0.03687 0.04423 0.04739 0.05263 Eigenvalues --- 0.05310 0.05395 0.05467 0.05586 0.06116 Eigenvalues --- 0.12377 0.14939 0.15673 0.16000 0.16000 Eigenvalues --- 0.16005 0.16013 0.16046 0.16145 0.16846 Eigenvalues --- 0.19009 0.22206 0.25086 0.28058 0.28448 Eigenvalues --- 0.28654 0.31889 0.32617 0.34742 0.34756 Eigenvalues --- 0.34809 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34814 0.34914 0.35456 0.92019 0.96327 RFO step: Lambda=-2.11604101D-03 EMin= 2.26343780D-03 Quartic linear search produced a step of -0.22067. Iteration 1 RMS(Cart)= 0.05855553 RMS(Int)= 0.00906681 Iteration 2 RMS(Cart)= 0.01754659 RMS(Int)= 0.00021377 Iteration 3 RMS(Cart)= 0.00029574 RMS(Int)= 0.00007769 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00007769 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89631 0.00093 0.00046 0.00051 0.00097 2.89729 R2 2.73496 -0.00212 0.00090 -0.00373 -0.00283 2.73214 R3 2.07038 -0.00011 -0.00026 -0.00041 -0.00068 2.06970 R4 2.07368 -0.00024 -0.00124 0.00142 0.00018 2.07386 R5 2.90805 -0.00026 0.00151 -0.00301 -0.00150 2.90655 R6 2.89403 0.00193 0.00486 -0.00721 -0.00235 2.89169 R7 2.07252 0.00124 0.00047 0.00012 0.00059 2.07311 R8 2.07034 -0.00034 -0.00059 -0.00004 -0.00063 2.06971 R9 2.07137 -0.00002 0.00006 -0.00072 -0.00067 2.07070 R10 2.07445 -0.00008 -0.00065 0.00040 -0.00025 2.07420 R11 2.07080 -0.00021 -0.00028 -0.00055 -0.00083 2.06997 R12 2.07436 -0.00017 -0.00052 -0.00015 -0.00067 2.07368 R13 2.07543 -0.00230 -0.00148 0.00048 -0.00101 2.07442 R14 2.52697 0.00299 0.00432 0.01033 0.01465 2.54162 R15 2.29013 -0.01535 -0.00558 -0.00002 -0.00560 2.28453 R16 2.08812 -0.00080 -0.00296 0.00350 0.00054 2.08866 A1 2.08200 -0.00367 -0.00437 -0.02749 -0.03171 2.05028 A2 1.89404 -0.00034 0.00282 0.00619 0.00902 1.90306 A3 1.92543 0.00260 0.00158 0.00163 0.00349 1.92891 A4 1.78946 0.00284 0.00958 -0.00342 0.00610 1.79556 A5 1.89497 -0.00148 -0.01477 0.02325 0.00855 1.90352 A6 1.86243 0.00041 0.00672 0.00177 0.00835 1.87077 A7 1.88022 -0.00004 -0.00111 0.00722 0.00619 1.88641 A8 1.95980 0.00061 0.00005 -0.00891 -0.00889 1.95090 A9 1.92195 -0.00077 -0.00285 -0.00085 -0.00383 1.91812 A10 1.94284 -0.00076 -0.00632 0.01850 0.01223 1.95506 A11 1.85491 0.00091 0.00603 0.00037 0.00641 1.86132 A12 1.90128 0.00005 0.00436 -0.01558 -0.01136 1.88992 A13 1.93155 -0.00068 -0.00193 -0.00009 -0.00202 1.92953 A14 1.95389 -0.00067 -0.00023 -0.00499 -0.00522 1.94867 A15 1.93950 0.00023 -0.00198 0.00414 0.00217 1.94167 A16 1.87980 0.00054 0.00103 0.00071 0.00173 1.88153 A17 1.87457 0.00036 0.00238 -0.00065 0.00173 1.87631 A18 1.88138 0.00029 0.00097 0.00097 0.00195 1.88333 A19 1.93483 -0.00040 -0.00245 0.00346 0.00098 1.93581 A20 1.92679 0.00060 -0.00259 0.00957 0.00698 1.93378 A21 1.96373 0.00005 0.00326 -0.01793 -0.01469 1.94905 A22 1.87728 0.00012 0.00146 0.00238 0.00383 1.88112 A23 1.88092 -0.00003 0.00051 0.00006 0.00052 1.88143 A24 1.87704 -0.00036 -0.00012 0.00306 0.00296 1.88000 A25 2.15527 -0.00721 -0.00469 -0.02623 -0.03093 2.12435 A26 2.16264 -0.00865 -0.01195 -0.00838 -0.02041 2.14223 A27 1.97056 0.00698 0.00839 0.01484 0.02314 1.99370 A28 2.14981 0.00167 0.00353 -0.00599 -0.00255 2.14725 D1 -3.13943 -0.00094 -0.03185 0.11100 0.07918 -3.06024 D2 -0.99404 -0.00153 -0.04047 0.13356 0.09311 -0.90093 D3 1.12789 -0.00159 -0.03688 0.10698 0.07013 1.19801 D4 -1.10162 0.00013 -0.01982 0.09333 0.07352 -1.02810 D5 1.04377 -0.00045 -0.02843 0.11589 0.08745 1.13122 D6 -3.11749 -0.00052 -0.02485 0.08931 0.06447 -3.05302 D7 0.93302 0.00188 -0.00900 0.09998 0.09096 1.02397 D8 3.07840 0.00130 -0.01762 0.12254 0.10489 -3.09990 D9 -1.08286 0.00123 -0.01403 0.09596 0.08190 -1.00095 D10 -0.53547 -0.00211 0.05052 -0.27922 -0.22846 -0.76393 D11 -2.62726 -0.00176 0.04202 -0.26862 -0.22647 -2.85372 D12 1.68951 -0.00295 0.03623 -0.27792 -0.24205 1.44745 D13 -3.13205 0.00038 0.00229 -0.00345 -0.00117 -3.13322 D14 -1.03480 0.00015 0.00212 -0.00596 -0.00383 -1.03863 D15 1.06996 0.00023 0.00183 -0.00526 -0.00342 1.06655 D16 0.99539 0.00013 0.00686 -0.00909 -0.00222 0.99317 D17 3.09264 -0.00009 0.00670 -0.01160 -0.00488 3.08776 D18 -1.08578 -0.00002 0.00641 -0.01090 -0.00447 -1.09026 D19 -1.07245 -0.00006 0.00153 -0.00064 0.00086 -1.07159 D20 1.02481 -0.00029 0.00136 -0.00315 -0.00181 1.02300 D21 3.12957 -0.00022 0.00107 -0.00244 -0.00139 3.12817 D22 -3.13774 -0.00030 0.00321 -0.01468 -0.01140 3.13405 D23 -1.05927 -0.00001 0.00186 -0.00336 -0.00145 -1.06071 D24 1.03779 -0.00002 0.00207 -0.00483 -0.00272 1.03506 D25 -1.02803 -0.00046 -0.00253 0.00154 -0.00099 -1.02902 D26 1.05044 -0.00017 -0.00389 0.01285 0.00897 1.05941 D27 -3.13569 -0.00018 -0.00367 0.01138 0.00769 -3.12800 D28 1.01175 0.00024 0.00372 0.00324 0.00693 1.01868 D29 3.09022 0.00052 0.00237 0.01456 0.01689 3.10711 D30 -1.09591 0.00052 0.00258 0.01309 0.01561 -1.08030 D31 3.13906 -0.00088 -0.01859 0.01215 -0.00654 3.13251 D32 -0.02257 -0.00030 -0.02004 0.03763 0.01769 -0.00487 D33 3.11955 0.00068 -0.00156 0.02827 0.02662 -3.13702 Item Value Threshold Converged? Maximum Force 0.015350 0.000450 NO RMS Force 0.002566 0.000300 NO Maximum Displacement 0.365693 0.001800 NO RMS Displacement 0.065598 0.001200 NO Predicted change in Energy=-1.522277D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.185331 0.042539 0.140771 2 6 0 -0.023825 0.135185 1.662602 3 6 0 1.468046 -0.035405 1.995641 4 1 0 1.628751 0.015781 3.077819 5 1 0 1.852868 -0.999605 1.645013 6 1 0 2.071730 0.756798 1.534398 7 6 0 -0.588632 1.445800 2.214725 8 1 0 -0.472886 1.493779 3.302919 9 1 0 -0.064536 2.308164 1.783655 10 1 0 -1.656616 1.555333 1.985736 11 1 0 -0.550763 -0.697133 2.145393 12 8 0 -1.502636 0.279698 -0.405815 13 6 0 -2.605805 -0.248824 0.153307 14 8 0 -3.716638 -0.055269 -0.282670 15 1 0 -2.408762 -0.870169 1.045903 16 1 0 0.419104 0.824670 -0.330906 17 1 0 0.187325 -0.921723 -0.227607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533178 0.000000 3 C 2.486015 1.538082 0.000000 4 H 3.452225 2.179015 1.095242 0.000000 5 H 2.739172 2.193179 1.095770 1.770358 0.000000 6 H 2.747122 2.189564 1.097618 1.768470 1.773439 7 C 2.536351 1.530215 2.543990 2.776089 3.502213 8 H 3.491126 2.176711 2.795459 2.579152 3.791404 9 H 2.801198 2.176729 2.808212 3.130032 3.825832 10 H 2.803056 2.187977 3.506288 3.788998 4.354340 11 H 2.167756 1.097044 2.129765 2.475469 2.473724 12 O 1.445785 2.546785 3.832914 4.691582 4.135447 13 C 2.437980 3.015303 4.476159 5.153081 4.761158 14 O 3.557949 4.178184 5.663218 6.314358 5.968846 15 H 2.568257 2.660634 4.077802 4.605985 4.305482 16 H 1.095240 2.155377 2.693108 3.706340 3.047609 17 H 1.097441 2.175897 2.714523 3.725918 2.507350 6 7 8 9 10 6 H 0.000000 7 C 2.831094 0.000000 8 H 3.185259 1.095383 0.000000 9 H 2.651886 1.097347 1.771478 0.000000 10 H 3.839522 1.097736 1.771998 1.772656 0.000000 11 H 3.060180 2.144388 2.479118 3.065792 2.514360 12 O 4.094892 3.010387 4.035974 3.313093 2.714861 13 C 4.979760 3.345172 4.184024 3.956547 2.741119 14 O 6.120979 4.274882 5.077197 4.815949 3.461704 15 H 4.791706 3.169026 3.798682 4.017644 2.707779 16 H 2.493018 2.807414 3.801057 2.627932 3.195201 17 H 3.077836 3.488876 4.328411 3.813237 3.799317 11 12 13 14 15 11 H 0.000000 12 O 2.892909 0.000000 13 C 2.896996 1.344966 0.000000 14 O 4.041070 2.242581 1.208921 0.000000 15 H 2.165866 2.061733 1.105271 2.034628 0.000000 16 H 3.064080 1.998922 3.246063 4.228590 3.572801 17 H 2.495264 2.081139 2.898183 3.999338 2.892084 16 17 16 H 0.000000 17 H 1.764733 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 -0.290880 -0.946210 0.345667 2 6 0 -1.178773 0.110639 -0.321680 3 6 0 -2.622043 -0.420716 -0.339755 4 1 0 -3.291960 0.302112 -0.817547 5 1 0 -2.698614 -1.364203 -0.891734 6 1 0 -2.994978 -0.593886 0.677937 7 6 0 -1.075092 1.465590 0.381821 8 1 0 -1.708549 2.211319 -0.110606 9 1 0 -1.399867 1.387744 1.427111 10 1 0 -0.045330 1.845866 0.379417 11 1 0 -0.879378 0.242693 -1.368785 12 8 0 1.098269 -0.609531 0.562938 13 6 0 1.833940 0.001615 -0.382696 14 8 0 2.993831 0.299749 -0.217592 15 1 0 1.285686 0.210481 -1.319400 16 1 0 -0.658483 -1.132560 1.360404 17 1 0 -0.348246 -1.896816 -0.199707 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8164805 1.3520467 1.2190097 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 312.5954273716 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= 3.92D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/324306/Gau-24256.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999909 0.013223 0.000083 0.002492 Ang= 1.54 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) = -346.997464695 A.U. after 14 cycles NFock= 14 Conv=0.22D-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 0.001447931 -0.001456232 -0.001457785 2 6 0.000771487 0.000238568 0.001232422 3 6 0.000068527 0.001299537 0.000208163 4 1 -0.000188611 -0.000264262 -0.000031192 5 1 0.000112162 -0.000251013 -0.000186453 6 1 -0.000239943 0.000007761 -0.000011961 7 6 -0.001636378 0.002146336 0.000281543 8 1 0.000113193 -0.000205598 0.000083838 9 1 -0.000423677 0.000179737 -0.000082107 10 1 0.002098363 0.000765531 0.000789353 11 1 -0.001223153 -0.001133847 -0.000816543 12 8 -0.002757245 0.003572217 -0.000487625 13 6 -0.006918430 -0.002219434 -0.000652209 14 8 0.010659204 -0.000811129 0.002308697 15 1 0.000179123 -0.000228222 -0.001294595 16 1 0.000007280 -0.000611036 0.000175621 17 1 -0.002069834 -0.001028913 -0.000059165 ------------------------------------------------------------------- Cartesian Forces: Max 0.010659204 RMS 0.002115137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010755525 RMS 0.001740648 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -2.14D-03 DEPred=-1.52D-03 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 4.81D-01 DXNew= 7.1352D-01 1.4430D+00 Trust test= 1.41D+00 RLast= 4.81D-01 DXMaxT set to 7.14D-01 ITU= 1 1 0 -1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00092 0.00237 0.00243 0.00360 0.01638 Eigenvalues --- 0.02602 0.03656 0.04523 0.04794 0.05172 Eigenvalues --- 0.05356 0.05371 0.05466 0.05483 0.06123 Eigenvalues --- 0.12183 0.14551 0.15513 0.15969 0.16000 Eigenvalues --- 0.16005 0.16014 0.16074 0.16585 0.17131 Eigenvalues --- 0.17410 0.23343 0.26232 0.28334 0.28493 Eigenvalues --- 0.29160 0.31772 0.34224 0.34537 0.34759 Eigenvalues --- 0.34805 0.34810 0.34813 0.34813 0.34813 Eigenvalues --- 0.34818 0.34879 0.37201 0.82460 0.96755 RFO step: Lambda=-2.61871005D-03 EMin= 9.18443454D-04 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.12330135 RMS(Int)= 0.10071841 Iteration 2 RMS(Cart)= 0.07788745 RMS(Int)= 0.06071522 Iteration 3 RMS(Cart)= 0.09091685 RMS(Int)= 0.02166723 Iteration 4 RMS(Cart)= 0.04748529 RMS(Int)= 0.00137948 Iteration 5 RMS(Cart)= 0.00207201 RMS(Int)= 0.00028776 Iteration 6 RMS(Cart)= 0.00000303 RMS(Int)= 0.00028775 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028775 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89729 0.00157 0.00195 0.00614 0.00809 2.90537 R2 2.73214 -0.00096 -0.00565 -0.00403 -0.00968 2.72246 R3 2.06970 -0.00051 -0.00136 -0.00327 -0.00462 2.06508 R4 2.07386 0.00022 0.00036 0.00307 0.00343 2.07729 R5 2.90655 -0.00033 -0.00300 -0.00301 -0.00600 2.90055 R6 2.89169 0.00280 -0.00469 0.00654 0.00185 2.89353 R7 2.07311 0.00109 0.00119 0.00241 0.00360 2.07671 R8 2.06971 -0.00007 -0.00126 0.00068 -0.00059 2.06912 R9 2.07070 0.00032 -0.00133 0.00169 0.00035 2.07106 R10 2.07420 -0.00012 -0.00050 -0.00036 -0.00085 2.07334 R11 2.06997 0.00009 -0.00165 0.00085 -0.00081 2.06917 R12 2.07368 -0.00003 -0.00134 0.00022 -0.00112 2.07256 R13 2.07442 -0.00213 -0.00201 -0.00264 -0.00465 2.06977 R14 2.54162 -0.00179 0.02930 -0.01905 0.01026 2.55187 R15 2.28453 -0.01076 -0.01120 -0.00788 -0.01908 2.26545 R16 2.08866 -0.00089 0.00108 0.00061 0.00169 2.09034 A1 2.05028 -0.00081 -0.06343 -0.02176 -0.08550 1.96478 A2 1.90306 -0.00089 0.01804 -0.00210 0.01491 1.91797 A3 1.92891 0.00174 0.00697 0.01115 0.01805 1.94696 A4 1.79556 0.00130 0.01221 -0.01292 -0.00137 1.79419 A5 1.90352 -0.00162 0.01710 0.02298 0.03994 1.94346 A6 1.87077 0.00032 0.01669 0.00236 0.01830 1.88907 A7 1.88641 0.00006 0.01238 0.00425 0.01677 1.90318 A8 1.95090 0.00150 -0.01779 0.00451 -0.01409 1.93681 A9 1.91812 -0.00116 -0.00766 -0.01287 -0.02128 1.89684 A10 1.95506 -0.00178 0.02446 0.00059 0.02519 1.98026 A11 1.86132 0.00082 0.01282 0.00120 0.01441 1.87573 A12 1.88992 0.00051 -0.02272 0.00173 -0.02175 1.86817 A13 1.92953 -0.00015 -0.00404 0.00359 -0.00047 1.92905 A14 1.94867 0.00002 -0.01044 0.00225 -0.00820 1.94047 A15 1.94167 -0.00024 0.00434 -0.00379 0.00055 1.94222 A16 1.88153 0.00003 0.00346 -0.00171 0.00171 1.88324 A17 1.87631 0.00026 0.00347 0.00078 0.00424 1.88055 A18 1.88333 0.00010 0.00390 -0.00122 0.00268 1.88601 A19 1.93581 -0.00064 0.00196 -0.00331 -0.00156 1.93424 A20 1.93378 0.00023 0.01397 0.00370 0.01768 1.95145 A21 1.94905 0.00148 -0.02938 0.00380 -0.02562 1.92343 A22 1.88112 0.00009 0.00766 -0.00110 0.00641 1.88752 A23 1.88143 -0.00037 0.00103 0.00024 0.00102 1.88246 A24 1.88000 -0.00086 0.00592 -0.00359 0.00251 1.88250 A25 2.12435 -0.00590 -0.06186 -0.04950 -0.11136 2.01299 A26 2.14223 -0.00281 -0.04082 0.01619 -0.02484 2.11739 A27 1.99370 0.00114 0.04628 -0.02757 0.01851 2.01221 A28 2.14725 0.00167 -0.00511 0.01162 0.00631 2.15356 D1 -3.06024 -0.00038 0.15836 0.06808 0.22649 -2.83376 D2 -0.90093 -0.00159 0.18622 0.07477 0.26082 -0.64011 D3 1.19801 -0.00076 0.14026 0.07121 0.21162 1.40963 D4 -1.02810 0.00012 0.14704 0.03573 0.18273 -0.84536 D5 1.13122 -0.00110 0.17490 0.04242 0.21706 1.34828 D6 -3.05302 -0.00027 0.12893 0.03887 0.16787 -2.88516 D7 1.02397 0.00099 0.18192 0.04386 0.22588 1.24986 D8 -3.09990 -0.00023 0.20977 0.05055 0.26021 -2.83968 D9 -1.00095 0.00061 0.16381 0.04699 0.21101 -0.78994 D10 -0.76393 -0.00286 -0.45692 -0.22992 -0.68603 -1.44996 D11 -2.85372 -0.00223 -0.45293 -0.20567 -0.65894 2.77052 D12 1.44745 -0.00257 -0.48411 -0.21138 -0.69596 0.75149 D13 -3.13322 0.00068 -0.00233 0.03692 0.03475 -3.09847 D14 -1.03863 0.00063 -0.00766 0.03867 0.03119 -1.00743 D15 1.06655 0.00061 -0.00684 0.03604 0.02938 1.09592 D16 0.99317 -0.00009 -0.00444 0.02783 0.02329 1.01645 D17 3.08776 -0.00014 -0.00977 0.02959 0.01973 3.10749 D18 -1.09026 -0.00016 -0.00895 0.02696 0.01791 -1.07234 D19 -1.07159 -0.00022 0.00172 0.02466 0.02629 -1.04530 D20 1.02300 -0.00027 -0.00361 0.02642 0.02274 1.04574 D21 3.12817 -0.00029 -0.00279 0.02379 0.02092 -3.13409 D22 3.13405 0.00010 -0.02281 0.02006 -0.00247 3.13157 D23 -1.06071 -0.00005 -0.00289 0.01894 0.01638 -1.04433 D24 1.03506 0.00001 -0.00545 0.01945 0.01414 1.04920 D25 -1.02902 -0.00001 -0.00199 0.02923 0.02731 -1.00171 D26 1.05941 -0.00016 0.01793 0.02812 0.04617 1.10557 D27 -3.12800 -0.00011 0.01537 0.02863 0.04392 -3.08408 D28 1.01868 0.00027 0.01386 0.03212 0.04573 1.06441 D29 3.10711 0.00012 0.03378 0.03100 0.06459 -3.11149 D30 -1.08030 0.00018 0.03122 0.03151 0.06234 -1.01796 D31 3.13251 -0.00033 -0.01308 0.05975 0.04649 -3.10418 D32 -0.00487 -0.00101 0.03539 -0.00078 0.03479 0.02992 D33 -3.13702 -0.00074 0.05324 -0.06575 -0.01269 3.13348 Item Value Threshold Converged? Maximum Force 0.010756 0.000450 NO RMS Force 0.001741 0.000300 NO Maximum Displacement 1.075031 0.001800 NO RMS Displacement 0.206322 0.001200 NO Predicted change in Energy=-4.109192D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.259430 0.012083 0.227745 2 6 0 0.006338 0.169616 1.733841 3 6 0 1.509221 0.002773 1.997353 4 1 0 1.720428 0.067057 3.069796 5 1 0 1.868185 -0.969477 1.640989 6 1 0 2.090975 0.785329 1.494420 7 6 0 -0.560677 1.493077 2.254892 8 1 0 -0.379030 1.598157 3.329551 9 1 0 -0.113495 2.356103 1.746876 10 1 0 -1.643093 1.531137 2.091932 11 1 0 -0.514037 -0.636704 2.269329 12 8 0 -1.539654 0.542382 -0.166359 13 6 0 -2.589886 -0.286252 0.017873 14 8 0 -3.698918 0.031377 -0.308228 15 1 0 -2.346515 -1.262751 0.477021 16 1 0 0.442730 0.627498 -0.340085 17 1 0 -0.141746 -1.031786 -0.096065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537458 0.000000 3 C 2.501945 1.534904 0.000000 4 H 3.464119 2.175637 1.094932 0.000000 5 H 2.736323 2.184634 1.095956 1.771362 0.000000 6 H 2.779709 2.186809 1.097166 1.770601 1.774953 7 C 2.528521 1.531192 2.563554 2.810879 3.512893 8 H 3.485848 2.176127 2.808111 2.611410 3.807092 9 H 2.797050 2.189808 2.869514 3.217627 3.872693 10 H 2.774390 2.168547 3.504558 3.796449 4.334223 11 H 2.157271 1.098949 2.139270 2.475654 2.486067 12 O 1.440662 2.477863 3.777362 4.618091 4.143137 13 C 2.358829 3.145273 4.561201 5.293191 4.793297 14 O 3.481051 4.232975 5.695720 6.386050 5.982791 15 H 2.458305 3.027737 4.333550 5.003089 4.382297 16 H 1.092792 2.168240 2.644107 3.684277 2.916661 17 H 1.099257 2.194049 2.859790 3.833774 2.657266 6 7 8 9 10 6 H 0.000000 7 C 2.847891 0.000000 8 H 3.182659 1.094957 0.000000 9 H 2.718595 1.096752 1.774782 0.000000 10 H 3.854415 1.095276 1.770325 1.771808 0.000000 11 H 3.067368 2.130341 2.477277 3.064358 2.450668 12 O 3.999834 2.779329 3.831852 2.997329 2.467431 13 C 5.023837 3.505418 4.405235 4.012980 2.915655 14 O 6.110715 4.307517 5.168161 4.741631 3.498066 15 H 4.992099 3.734251 4.493631 4.437907 3.302810 16 H 2.471241 2.913753 3.883773 2.766382 3.328953 17 H 3.288858 3.475260 4.325245 3.856815 3.689166 11 12 13 14 15 11 H 0.000000 12 O 2.893909 0.000000 13 C 3.082373 1.350394 0.000000 14 O 4.151337 2.223438 1.198826 0.000000 15 H 2.638613 2.079295 1.106163 2.029871 0.000000 16 H 3.053302 1.991800 3.187449 4.184450 3.467073 17 H 2.426887 2.106440 2.561677 3.718709 2.289712 16 17 16 H 0.000000 17 H 1.776058 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 -0.238035 -0.868910 0.378592 2 6 0 -1.224940 0.057781 -0.350131 3 6 0 -2.641181 -0.520396 -0.224028 4 1 0 -3.358788 0.098511 -0.772545 5 1 0 -2.691839 -1.536441 -0.631712 6 1 0 -2.964162 -0.557854 0.823852 7 6 0 -1.105895 1.496062 0.161463 8 1 0 -1.802543 2.155791 -0.366143 9 1 0 -1.316868 1.565286 1.235504 10 1 0 -0.092016 1.874701 -0.006793 11 1 0 -0.969089 0.073905 -1.418761 12 8 0 1.018509 -0.224309 0.663362 13 6 0 1.908191 -0.218311 -0.352509 14 8 0 3.001424 0.255632 -0.220594 15 1 0 1.555477 -0.682973 -1.292338 16 1 0 -0.618727 -1.107935 1.374652 17 1 0 -0.089751 -1.810933 -0.168189 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1296666 1.3345214 1.2136857 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 313.3592011083 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= 3.56D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/324306/Gau-24256.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995917 0.090123 0.002006 -0.004725 Ang= 10.36 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) = -346.999777604 A.U. after 16 cycles NFock= 16 Conv=0.25D-08 -V/T= 2.0092 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 0.004816954 0.007582321 0.001805034 2 6 -0.000116856 -0.000898743 -0.000654926 3 6 -0.001190546 0.000776648 0.001299168 4 1 0.000549461 -0.000401522 0.000175383 5 1 0.000977059 -0.000299879 -0.000064900 6 1 -0.000188695 0.000113324 -0.000094884 7 6 -0.000440044 0.001248957 0.001480924 8 1 0.001134985 -0.000111157 0.000409438 9 1 0.000210906 0.000039719 -0.000114065 10 1 0.001783154 0.002228961 0.000876997 11 1 -0.000988566 -0.001525372 -0.000820602 12 8 -0.000675663 -0.014299832 0.001023834 13 6 -0.002921654 0.006116464 -0.004808299 14 8 -0.007034590 -0.001207215 0.000574058 15 1 0.003552148 0.000471325 -0.000443422 16 1 0.002533298 -0.001156359 -0.000178490 17 1 -0.002001353 0.001322359 -0.000465250 ------------------------------------------------------------------- Cartesian Forces: Max 0.014299832 RMS 0.003009797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008355460 RMS 0.002718265 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 -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -2.31D-03 DEPred=-4.11D-03 R= 5.63D-01 TightC=F SS= 1.41D+00 RLast= 1.37D+00 DXNew= 1.2000D+00 4.1106D+00 Trust test= 5.63D-01 RLast= 1.37D+00 DXMaxT set to 1.20D+00 ITU= 1 1 1 0 -1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00238 0.00282 0.00409 0.01630 Eigenvalues --- 0.02614 0.03543 0.04558 0.04985 0.05136 Eigenvalues --- 0.05401 0.05404 0.05488 0.05564 0.06270 Eigenvalues --- 0.11667 0.13491 0.15252 0.15907 0.16003 Eigenvalues --- 0.16007 0.16017 0.16159 0.16198 0.17210 Eigenvalues --- 0.17360 0.23297 0.26670 0.28367 0.28535 Eigenvalues --- 0.29668 0.31785 0.34280 0.34401 0.34761 Eigenvalues --- 0.34796 0.34812 0.34813 0.34813 0.34813 Eigenvalues --- 0.34850 0.34907 0.37042 0.83484 0.99658 RFO step: Lambda=-1.44540203D-03 EMin= 2.27908584D-03 Quartic linear search produced a step of -0.22155. Iteration 1 RMS(Cart)= 0.04457132 RMS(Int)= 0.00117976 Iteration 2 RMS(Cart)= 0.00225758 RMS(Int)= 0.00012811 Iteration 3 RMS(Cart)= 0.00000511 RMS(Int)= 0.00012807 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012807 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90537 0.00287 -0.00179 0.00765 0.00586 2.91123 R2 2.72246 0.00401 0.00214 0.00311 0.00526 2.72771 R3 2.06508 0.00107 0.00102 0.00120 0.00222 2.06730 R4 2.07729 -0.00133 -0.00076 -0.00273 -0.00349 2.07380 R5 2.90055 0.00034 0.00133 0.00053 0.00186 2.90241 R6 2.89353 0.00286 -0.00041 0.00885 0.00844 2.90197 R7 2.07671 0.00119 -0.00080 0.00383 0.00303 2.07975 R8 2.06912 0.00026 0.00013 0.00010 0.00023 2.06935 R9 2.07106 0.00061 -0.00008 0.00155 0.00148 2.07253 R10 2.07334 0.00002 0.00019 -0.00037 -0.00018 2.07316 R11 2.06917 0.00058 0.00018 0.00089 0.00107 2.07024 R12 2.07256 0.00017 0.00025 -0.00006 0.00019 2.07275 R13 2.06977 -0.00181 0.00103 -0.00415 -0.00312 2.06665 R14 2.55187 0.00103 -0.00227 0.00233 0.00005 2.55193 R15 2.26545 0.00603 0.00423 -0.00557 -0.00134 2.26411 R16 2.09034 0.00018 -0.00037 0.00034 -0.00003 2.09031 A1 1.96478 0.00783 0.01894 -0.00870 0.00982 1.97460 A2 1.91797 -0.00245 -0.00330 0.01529 0.01175 1.92972 A3 1.94696 -0.00063 -0.00400 -0.00759 -0.01187 1.93509 A4 1.79419 0.00147 0.00030 0.03406 0.03415 1.82834 A5 1.94346 -0.00658 -0.00885 -0.03460 -0.04359 1.89987 A6 1.88907 0.00026 -0.00405 0.00628 0.00268 1.89175 A7 1.90318 -0.00033 -0.00372 0.00235 -0.00130 1.90188 A8 1.93681 0.00511 0.00312 0.01737 0.02063 1.95744 A9 1.89684 -0.00222 0.00471 -0.01852 -0.01378 1.88306 A10 1.98026 -0.00512 -0.00558 -0.01168 -0.01726 1.96300 A11 1.87573 0.00127 -0.00319 0.00608 0.00281 1.87854 A12 1.86817 0.00122 0.00482 0.00331 0.00829 1.87647 A13 1.92905 0.00070 0.00010 0.00193 0.00203 1.93108 A14 1.94047 0.00110 0.00182 0.00362 0.00544 1.94591 A15 1.94222 -0.00069 -0.00012 -0.00432 -0.00443 1.93779 A16 1.88324 -0.00079 -0.00038 -0.00185 -0.00223 1.88101 A17 1.88055 -0.00005 -0.00094 0.00173 0.00079 1.88134 A18 1.88601 -0.00032 -0.00059 -0.00117 -0.00175 1.88426 A19 1.93424 -0.00143 0.00035 -0.00842 -0.00807 1.92617 A20 1.95145 -0.00087 -0.00392 -0.00129 -0.00524 1.94621 A21 1.92343 0.00385 0.00568 0.01013 0.01583 1.93925 A22 1.88752 0.00027 -0.00142 -0.00086 -0.00232 1.88520 A23 1.88246 -0.00057 -0.00023 0.00202 0.00185 1.88430 A24 1.88250 -0.00130 -0.00056 -0.00147 -0.00205 1.88046 A25 2.01299 0.00836 0.02467 -0.01645 0.00822 2.02121 A26 2.11739 0.00802 0.00550 0.01361 0.01904 2.13643 A27 2.01221 -0.00770 -0.00410 -0.02298 -0.02715 1.98505 A28 2.15356 -0.00032 -0.00140 0.00951 0.00804 2.16160 D1 -2.83376 -0.00283 -0.05018 -0.00186 -0.05208 -2.88584 D2 -0.64011 -0.00604 -0.05778 -0.00295 -0.06070 -0.70081 D3 1.40963 -0.00293 -0.04688 -0.00009 -0.04711 1.36253 D4 -0.84536 0.00201 -0.04049 0.04434 0.00397 -0.84139 D5 1.34828 -0.00120 -0.04809 0.04325 -0.00464 1.34364 D6 -2.88516 0.00191 -0.03719 0.04612 0.00895 -2.87621 D7 1.24986 0.00031 -0.05005 0.05749 0.00739 1.25725 D8 -2.83968 -0.00290 -0.05765 0.05640 -0.00123 -2.84091 D9 -0.78994 0.00021 -0.04675 0.05927 0.01237 -0.77757 D10 -1.44996 -0.00075 0.15199 -0.04496 0.10693 -1.34303 D11 2.77052 -0.00248 0.14599 -0.07910 0.06649 2.83701 D12 0.75149 -0.00069 0.15419 -0.08966 0.06504 0.81653 D13 -3.09847 0.00164 -0.00770 0.03697 0.02927 -3.06920 D14 -1.00743 0.00182 -0.00691 0.03829 0.03138 -0.97605 D15 1.09592 0.00169 -0.00651 0.03634 0.02983 1.12575 D16 1.01645 -0.00111 -0.00516 0.02088 0.01574 1.03220 D17 3.10749 -0.00093 -0.00437 0.02220 0.01786 3.12534 D18 -1.07234 -0.00106 -0.00397 0.02025 0.01630 -1.05604 D19 -1.04530 -0.00045 -0.00583 0.01964 0.01379 -1.03150 D20 1.04574 -0.00027 -0.00504 0.02096 0.01591 1.06164 D21 -3.13409 -0.00040 -0.00463 0.01901 0.01436 -3.11974 D22 3.13157 0.00118 0.00055 0.04191 0.04248 -3.10913 D23 -1.04433 -0.00006 -0.00363 0.03411 0.03054 -1.01379 D24 1.04920 0.00032 -0.00313 0.03824 0.03518 1.08438 D25 -1.00171 0.00088 -0.00605 0.04971 0.04361 -0.95810 D26 1.10557 -0.00036 -0.01023 0.04191 0.03166 1.13723 D27 -3.08408 0.00003 -0.00973 0.04604 0.03630 -3.04777 D28 1.06441 0.00027 -0.01013 0.05260 0.04241 1.10682 D29 -3.11149 -0.00096 -0.01431 0.04480 0.03046 -3.08103 D30 -1.01796 -0.00058 -0.01381 0.04893 0.03510 -0.98286 D31 -3.10418 -0.00190 -0.01030 -0.08746 -0.09762 3.08138 D32 0.02992 -0.00166 -0.00771 -0.06748 -0.07533 -0.04541 D33 3.13348 0.00023 0.00281 0.02149 0.02443 -3.12527 Item Value Threshold Converged? Maximum Force 0.008355 0.000450 NO RMS Force 0.002718 0.000300 NO Maximum Displacement 0.174546 0.001800 NO RMS Displacement 0.043387 0.001200 NO Predicted change in Energy=-1.123753D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.243011 0.029968 0.195698 2 6 0 -0.011242 0.178748 1.711436 3 6 0 1.484441 -0.005112 2.008219 4 1 0 1.670169 0.022290 3.087057 5 1 0 1.854220 -0.965523 1.629132 6 1 0 2.078563 0.792622 1.545400 7 6 0 -0.558136 1.507529 2.253184 8 1 0 -0.348883 1.597283 3.324785 9 1 0 -0.102844 2.366658 1.745550 10 1 0 -1.640877 1.573758 2.114269 11 1 0 -0.553940 -0.633826 2.217819 12 8 0 -1.535861 0.510259 -0.230201 13 6 0 -2.580905 -0.304068 0.031324 14 8 0 -3.712184 0.003479 -0.215862 15 1 0 -2.291822 -1.261894 0.503082 16 1 0 0.476950 0.634022 -0.364254 17 1 0 -0.133240 -1.016573 -0.115759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540557 0.000000 3 C 2.504108 1.535889 0.000000 4 H 3.467027 2.178063 1.095051 0.000000 5 H 2.728391 2.189996 1.096737 1.770648 0.000000 6 H 2.791602 2.184421 1.097070 1.771131 1.774378 7 C 2.552595 1.535657 2.553471 2.804750 3.510682 8 H 3.501267 2.174657 2.768049 2.571710 3.781121 9 H 2.807455 2.190092 2.865966 3.230987 3.866146 10 H 2.831649 2.182667 3.503098 3.783702 4.347299 11 H 2.150878 1.100555 2.143411 2.476434 2.501162 12 O 1.443444 2.490847 3.794517 4.639067 4.138563 13 C 2.367351 3.107902 4.530401 5.245536 4.760341 14 O 3.493601 4.176382 5.652568 6.315011 5.943721 15 H 2.441520 2.955777 4.255009 4.901370 4.306447 16 H 1.093970 2.180389 2.655590 3.702639 2.903274 17 H 1.097408 2.186851 2.855036 3.819627 2.645231 6 7 8 9 10 6 H 0.000000 7 C 2.822097 0.000000 8 H 3.115475 1.095523 0.000000 9 H 2.697440 1.096853 1.773826 0.000000 10 H 3.842918 1.093624 1.770636 1.769234 0.000000 11 H 3.068709 2.141651 2.499053 3.070737 2.462840 12 O 4.036898 2.849157 3.902366 3.066487 2.576548 13 C 5.020537 3.508581 4.409528 4.026429 2.957794 14 O 6.103895 4.278595 5.136943 4.739102 3.490788 15 H 4.940418 3.706512 4.462276 4.416077 3.325745 16 H 2.497417 2.947100 3.901138 2.790960 3.392842 17 H 3.305255 3.487624 4.326209 3.861560 3.735748 11 12 13 14 15 11 H 0.000000 12 O 2.875048 0.000000 13 C 2.999681 1.350423 0.000000 14 O 4.037755 2.234594 1.198114 0.000000 15 H 2.520918 2.061482 1.106145 2.033587 0.000000 16 H 3.055695 2.021063 3.222883 4.238921 3.465959 17 H 2.401889 2.076453 2.553500 3.722817 2.258899 16 17 16 H 0.000000 17 H 1.777230 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 -0.243859 -0.892369 0.395361 2 6 0 -1.198634 0.068486 -0.338450 3 6 0 -2.624132 -0.499857 -0.276048 4 1 0 -3.314352 0.124740 -0.852773 5 1 0 -2.669878 -1.516014 -0.686125 6 1 0 -2.988718 -0.535649 0.758050 7 6 0 -1.113145 1.500452 0.209644 8 1 0 -1.826100 2.150450 -0.309364 9 1 0 -1.341150 1.534905 1.281983 10 1 0 -0.111989 1.917228 0.068236 11 1 0 -0.898539 0.100489 -1.396817 12 8 0 1.040810 -0.302394 0.687053 13 6 0 1.896487 -0.212664 -0.353816 14 8 0 2.969950 0.310998 -0.259300 15 1 0 1.505310 -0.651384 -1.290864 16 1 0 -0.652067 -1.168148 1.372133 17 1 0 -0.088895 -1.809744 -0.186628 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9055843 1.3461992 1.2229833 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 312.9909810859 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= 3.66D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/324306/Gau-24256.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999880 -0.015425 0.000328 -0.001043 Ang= -1.77 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) = -347.000833164 A.U. after 12 cycles NFock= 12 Conv=0.78D-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 -0.000397775 0.001473123 0.002452868 2 6 -0.000427682 -0.000230772 -0.000762594 3 6 -0.000937775 -0.000152932 0.000320975 4 1 0.000245950 -0.000126559 0.000045258 5 1 0.000442302 0.000012096 0.000006449 6 1 0.000035589 0.000139459 0.000010185 7 6 0.001197308 -0.000272685 -0.000432487 8 1 0.000403835 -0.000061784 0.000060210 9 1 0.000335254 0.000033289 -0.000013518 10 1 0.000316978 0.001086843 -0.000005296 11 1 -0.000290388 0.000076175 -0.000325449 12 8 0.000233013 -0.004349432 0.001400725 13 6 0.002379259 0.003412298 0.000480564 14 8 -0.005679606 -0.000064368 -0.001500912 15 1 0.001027288 -0.001171328 -0.001295320 16 1 -0.001008890 0.000199674 -0.000318744 17 1 0.002125340 -0.000003098 -0.000122912 ------------------------------------------------------------------- Cartesian Forces: Max 0.005679606 RMS 0.001376993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005656373 RMS 0.001307166 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.06D-03 DEPred=-1.12D-03 R= 9.39D-01 TightC=F SS= 1.41D+00 RLast= 2.60D-01 DXNew= 2.0182D+00 7.7922D-01 Trust test= 9.39D-01 RLast= 2.60D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 0 -1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00238 0.00285 0.00438 0.01698 Eigenvalues --- 0.02686 0.03602 0.04647 0.05088 0.05364 Eigenvalues --- 0.05387 0.05422 0.05471 0.05874 0.06390 Eigenvalues --- 0.11739 0.13750 0.15194 0.15914 0.15959 Eigenvalues --- 0.16005 0.16014 0.16167 0.16197 0.17038 Eigenvalues --- 0.17461 0.22446 0.25180 0.28252 0.28555 Eigenvalues --- 0.29219 0.31806 0.34025 0.34318 0.34754 Eigenvalues --- 0.34770 0.34806 0.34812 0.34813 0.34813 Eigenvalues --- 0.34824 0.34972 0.36971 0.77538 0.92327 RFO step: Lambda=-5.95623088D-04 EMin= 2.28544142D-03 Quartic linear search produced a step of 0.03043. Iteration 1 RMS(Cart)= 0.03601639 RMS(Int)= 0.00040316 Iteration 2 RMS(Cart)= 0.00057833 RMS(Int)= 0.00002427 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00002427 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91123 -0.00084 0.00018 -0.00407 -0.00389 2.90734 R2 2.72771 0.00137 0.00016 0.00206 0.00222 2.72994 R3 2.06730 -0.00039 0.00007 -0.00070 -0.00063 2.06667 R4 2.07380 0.00025 -0.00011 -0.00046 -0.00057 2.07323 R5 2.90241 -0.00012 0.00006 0.00064 0.00070 2.90311 R6 2.90197 -0.00026 0.00026 -0.00298 -0.00272 2.89925 R7 2.07975 -0.00006 0.00009 -0.00021 -0.00012 2.07963 R8 2.06935 0.00008 0.00001 -0.00007 -0.00007 2.06928 R9 2.07253 0.00014 0.00004 0.00041 0.00045 2.07298 R10 2.07316 0.00012 -0.00001 0.00017 0.00017 2.07333 R11 2.07024 0.00013 0.00003 0.00011 0.00015 2.07038 R12 2.07275 0.00018 0.00001 0.00017 0.00017 2.07292 R13 2.06665 -0.00025 -0.00010 0.00151 0.00141 2.06806 R14 2.55193 0.00000 0.00000 0.00367 0.00367 2.55560 R15 2.26411 0.00566 -0.00004 0.00301 0.00297 2.26707 R16 2.09031 0.00073 0.00000 0.00279 0.00278 2.09309 A1 1.97460 0.00324 0.00030 -0.00660 -0.00632 1.96828 A2 1.92972 -0.00104 0.00036 0.00451 0.00484 1.93457 A3 1.93509 -0.00038 -0.00036 -0.00021 -0.00058 1.93451 A4 1.82834 -0.00097 0.00104 -0.00394 -0.00291 1.82543 A5 1.89987 -0.00087 -0.00133 0.00842 0.00709 1.90697 A6 1.89175 -0.00013 0.00008 -0.00217 -0.00207 1.88968 A7 1.90188 0.00045 -0.00004 0.00321 0.00316 1.90503 A8 1.95744 0.00091 0.00063 -0.00320 -0.00257 1.95487 A9 1.88306 -0.00059 -0.00042 -0.00336 -0.00379 1.87927 A10 1.96300 -0.00195 -0.00053 -0.00442 -0.00494 1.95806 A11 1.87854 0.00020 0.00009 0.00485 0.00494 1.88348 A12 1.87647 0.00102 0.00025 0.00325 0.00350 1.87997 A13 1.93108 0.00028 0.00006 0.00103 0.00109 1.93218 A14 1.94591 0.00055 0.00017 0.00355 0.00371 1.94962 A15 1.93779 -0.00021 -0.00013 -0.00216 -0.00229 1.93550 A16 1.88101 -0.00035 -0.00007 -0.00105 -0.00113 1.87988 A17 1.88134 -0.00010 0.00002 -0.00033 -0.00030 1.88104 A18 1.88426 -0.00020 -0.00005 -0.00118 -0.00123 1.88303 A19 1.92617 -0.00052 -0.00025 -0.00356 -0.00382 1.92236 A20 1.94621 -0.00058 -0.00016 -0.00315 -0.00332 1.94288 A21 1.93925 0.00166 0.00048 0.00171 0.00220 1.94145 A22 1.88520 0.00011 -0.00007 -0.00025 -0.00034 1.88486 A23 1.88430 -0.00017 0.00006 0.00419 0.00425 1.88855 A24 1.88046 -0.00052 -0.00006 0.00136 0.00130 1.88176 A25 2.02121 0.00547 0.00025 0.00348 0.00373 2.02494 A26 2.13643 0.00248 0.00058 0.00539 0.00586 2.14229 A27 1.98505 -0.00196 -0.00083 -0.00679 -0.00773 1.97732 A28 2.16160 -0.00049 0.00024 0.00177 0.00191 2.16351 D1 -2.88584 -0.00022 -0.00158 -0.04680 -0.04839 -2.93423 D2 -0.70081 -0.00177 -0.00185 -0.05240 -0.05425 -0.75506 D3 1.36253 -0.00036 -0.00143 -0.05242 -0.05385 1.30868 D4 -0.84139 -0.00006 0.00012 -0.05298 -0.05286 -0.89425 D5 1.34364 -0.00161 -0.00014 -0.05857 -0.05872 1.28492 D6 -2.87621 -0.00021 0.00027 -0.05859 -0.05832 -2.93453 D7 1.25725 -0.00115 0.00022 -0.05286 -0.05264 1.20461 D8 -2.84091 -0.00270 -0.00004 -0.05846 -0.05850 -2.89941 D9 -0.77757 -0.00130 0.00038 -0.05848 -0.05810 -0.83567 D10 -1.34303 -0.00209 0.00325 0.01842 0.02169 -1.32134 D11 2.83701 -0.00200 0.00202 0.01916 0.02116 2.85817 D12 0.81653 -0.00096 0.00198 0.01980 0.02179 0.83832 D13 -3.06920 0.00015 0.00089 0.01269 0.01357 -3.05563 D14 -0.97605 0.00026 0.00095 0.01440 0.01535 -0.96070 D15 1.12575 0.00024 0.00091 0.01383 0.01473 1.14048 D16 1.03220 0.00003 0.00048 0.01757 0.01805 1.05025 D17 3.12534 0.00014 0.00054 0.01928 0.01983 -3.13801 D18 -1.05604 0.00012 0.00050 0.01871 0.01921 -1.03683 D19 -1.03150 -0.00020 0.00042 0.01306 0.01348 -1.01802 D20 1.06164 -0.00010 0.00048 0.01477 0.01526 1.07690 D21 -3.11974 -0.00012 0.00044 0.01419 0.01464 -3.10510 D22 -3.10913 0.00050 0.00129 -0.00437 -0.00308 -3.11221 D23 -1.01379 -0.00010 0.00093 -0.00914 -0.00821 -1.02200 D24 1.08438 -0.00002 0.00107 -0.00838 -0.00731 1.07707 D25 -0.95810 0.00029 0.00133 -0.00592 -0.00459 -0.96269 D26 1.13723 -0.00030 0.00096 -0.01069 -0.00972 1.12752 D27 -3.04777 -0.00022 0.00110 -0.00993 -0.00882 -3.05660 D28 1.10682 0.00005 0.00129 -0.00045 0.00083 1.10765 D29 -3.08103 -0.00055 0.00093 -0.00522 -0.00429 -3.08532 D30 -0.98286 -0.00047 0.00107 -0.00447 -0.00340 -0.98625 D31 3.08138 -0.00009 -0.00297 0.00448 0.00147 3.08285 D32 -0.04541 -0.00157 -0.00229 -0.02289 -0.02514 -0.07055 D33 -3.12527 -0.00163 0.00074 -0.03010 -0.02939 3.12852 Item Value Threshold Converged? Maximum Force 0.005656 0.000450 NO RMS Force 0.001307 0.000300 NO Maximum Displacement 0.110340 0.001800 NO RMS Displacement 0.036011 0.001200 NO Predicted change in Energy=-3.078542D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.244664 0.052255 0.189136 2 6 0 -0.020822 0.188258 1.705173 3 6 0 1.468817 -0.023129 2.015627 4 1 0 1.643484 -0.018356 3.096612 5 1 0 1.833193 -0.980416 1.622960 6 1 0 2.077719 0.775825 1.574416 7 6 0 -0.540981 1.526739 2.245284 8 1 0 -0.339671 1.603970 3.319458 9 1 0 -0.053765 2.374109 1.747418 10 1 0 -1.620199 1.623634 2.091837 11 1 0 -0.587082 -0.615265 2.199930 12 8 0 -1.553566 0.501539 -0.225409 13 6 0 -2.581718 -0.333039 0.048946 14 8 0 -3.724329 -0.054911 -0.188385 15 1 0 -2.259050 -1.292346 0.498872 16 1 0 0.452702 0.686289 -0.365592 17 1 0 -0.098672 -0.985536 -0.135400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538496 0.000000 3 C 2.505547 1.536259 0.000000 4 H 3.467493 2.179153 1.095016 0.000000 5 H 2.727591 2.193155 1.096975 1.770084 0.000000 6 H 2.799289 2.183164 1.097158 1.770978 1.773846 7 C 2.547480 1.534215 2.548357 2.807840 3.508535 8 H 3.495106 2.170674 2.760083 2.571868 3.778690 9 H 2.802801 2.186507 2.852532 3.228756 3.850836 10 H 2.825173 2.183534 3.501379 3.789107 4.350499 11 H 2.146189 1.100493 2.147397 2.477047 2.514749 12 O 1.444620 2.484873 3.798989 4.639746 4.133134 13 C 2.372747 3.094031 4.513392 5.219159 4.731602 14 O 3.501725 4.166612 5.641582 6.293326 5.918073 15 H 2.441647 2.942280 4.220006 4.858094 4.255271 16 H 1.093637 2.181818 2.684393 3.728451 2.939048 17 H 1.097108 2.184390 2.830223 3.796899 2.612270 6 7 8 9 10 6 H 0.000000 7 C 2.805624 0.000000 8 H 3.094313 1.095600 0.000000 9 H 2.669769 1.096944 1.773744 0.000000 10 H 3.828982 1.094371 1.774033 1.770750 0.000000 11 H 3.070434 2.142979 2.497911 3.070106 2.468133 12 O 4.062122 2.860191 3.905763 3.106118 2.575494 13 C 5.026629 3.528071 4.413053 4.074802 2.987724 14 O 6.120568 4.307908 5.149055 4.808380 3.527646 15 H 4.923585 3.734830 4.475307 4.457022 3.383579 16 H 2.532258 2.917266 3.879381 2.751374 3.348805 17 H 3.280631 3.489243 4.324311 3.851523 3.752785 11 12 13 14 15 11 H 0.000000 12 O 2.839650 0.000000 13 C 2.947025 1.352364 0.000000 14 O 3.982508 2.241254 1.199684 0.000000 15 H 2.479418 2.059202 1.107618 2.037305 0.000000 16 H 3.058937 2.019627 3.227782 4.245983 3.466395 17 H 2.414417 2.082357 2.573957 3.743563 2.272371 16 17 16 H 0.000000 17 H 1.775387 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 -0.243923 -0.875845 0.436614 2 6 0 -1.187819 0.064061 -0.333197 3 6 0 -2.609525 -0.517459 -0.307196 4 1 0 -3.285961 0.086036 -0.921435 5 1 0 -2.635039 -1.544076 -0.692892 6 1 0 -3.007966 -0.531453 0.714960 7 6 0 -1.138543 1.498484 0.208855 8 1 0 -1.842405 2.133672 -0.340193 9 1 0 -1.408936 1.532801 1.271398 10 1 0 -0.137306 1.927665 0.104095 11 1 0 -0.851891 0.090268 -1.380837 12 8 0 1.046405 -0.281208 0.698126 13 6 0 1.893501 -0.215338 -0.354004 14 8 0 2.971454 0.306997 -0.287481 15 1 0 1.495744 -0.699212 -1.267499 16 1 0 -0.646816 -1.106339 1.426862 17 1 0 -0.104438 -1.819088 -0.106049 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8559962 1.3437180 1.2257063 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 312.8689095382 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= 3.70D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/324306/Gau-24256.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.007673 0.001115 -0.002003 Ang= 0.92 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) = -347.001308661 A.U. after 11 cycles NFock= 11 Conv=0.54D-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 -0.001270344 0.001712451 0.002536549 2 6 0.000445377 -0.000326310 -0.001220485 3 6 -0.000805184 -0.000364791 -0.000065107 4 1 0.000117026 0.000047287 0.000069114 5 1 0.000107590 0.000039111 0.000042128 6 1 0.000071600 0.000072837 0.000052868 7 6 0.000697454 -0.000154358 0.000048224 8 1 -0.000068100 0.000334429 0.000085175 9 1 0.000210673 0.000130371 0.000029865 10 1 0.000838713 0.000973712 0.000235110 11 1 0.000054891 0.000022558 0.000020390 12 8 -0.001465598 -0.004042604 0.001688586 13 6 0.002650741 0.001482008 -0.002405655 14 8 -0.002123267 0.000220489 0.000018806 15 1 -0.000040647 -0.000121314 -0.000645011 16 1 -0.000567652 0.000297228 -0.000108451 17 1 0.001146728 -0.000323104 -0.000382106 ------------------------------------------------------------------- Cartesian Forces: Max 0.004042604 RMS 0.001078741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004375019 RMS 0.001069659 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 DE= -4.75D-04 DEPred=-3.08D-04 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 1.83D-01 DXNew= 2.0182D+00 5.4875D-01 Trust test= 1.54D+00 RLast= 1.83D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 0 -1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00238 0.00294 0.00415 0.00883 Eigenvalues --- 0.03148 0.03410 0.04634 0.04996 0.05362 Eigenvalues --- 0.05399 0.05444 0.05459 0.05569 0.06247 Eigenvalues --- 0.11687 0.13712 0.15259 0.15815 0.15919 Eigenvalues --- 0.16005 0.16018 0.16149 0.16238 0.17261 Eigenvalues --- 0.17564 0.21484 0.24493 0.28194 0.28588 Eigenvalues --- 0.29579 0.33355 0.33818 0.34510 0.34770 Eigenvalues --- 0.34797 0.34810 0.34812 0.34813 0.34823 Eigenvalues --- 0.34942 0.35166 0.38474 0.66582 0.93805 RFO step: Lambda=-9.01268682D-04 EMin= 2.30767162D-03 Quartic linear search produced a step of 1.13890. Iteration 1 RMS(Cart)= 0.10238384 RMS(Int)= 0.00550225 Iteration 2 RMS(Cart)= 0.00688970 RMS(Int)= 0.00005054 Iteration 3 RMS(Cart)= 0.00004433 RMS(Int)= 0.00004069 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90734 -0.00040 -0.00444 -0.00468 -0.00912 2.89822 R2 2.72994 0.00051 0.00253 -0.00172 0.00081 2.73075 R3 2.06667 -0.00014 -0.00072 -0.00012 -0.00084 2.06584 R4 2.07323 0.00057 -0.00064 0.00083 0.00018 2.07342 R5 2.90311 -0.00044 0.00080 -0.00236 -0.00156 2.90154 R6 2.89925 0.00069 -0.00310 0.00063 -0.00247 2.89678 R7 2.07963 -0.00004 -0.00013 0.00153 0.00140 2.08103 R8 2.06928 0.00009 -0.00007 0.00020 0.00013 2.06941 R9 2.07298 -0.00001 0.00051 0.00075 0.00126 2.07424 R10 2.07333 0.00007 0.00019 0.00020 0.00039 2.07372 R11 2.07038 0.00009 0.00017 0.00056 0.00073 2.07111 R12 2.07292 0.00018 0.00020 0.00073 0.00092 2.07385 R13 2.06806 -0.00078 0.00161 -0.00037 0.00123 2.06930 R14 2.55560 -0.00195 0.00418 -0.00502 -0.00084 2.55475 R15 2.26707 0.00207 0.00338 0.00170 0.00508 2.27216 R16 2.09309 -0.00017 0.00317 0.00472 0.00789 2.10098 A1 1.96828 0.00438 -0.00719 -0.01666 -0.02382 1.94446 A2 1.93457 -0.00180 0.00552 0.00900 0.01452 1.94909 A3 1.93451 -0.00008 -0.00066 0.00078 0.00013 1.93464 A4 1.82543 -0.00097 -0.00331 0.00446 0.00124 1.82667 A5 1.90697 -0.00191 0.00808 0.00462 0.01266 1.91962 A6 1.88968 0.00019 -0.00236 -0.00155 -0.00395 1.88573 A7 1.90503 0.00003 0.00360 0.00569 0.00927 1.91430 A8 1.95487 0.00090 -0.00293 0.00182 -0.00109 1.95378 A9 1.87927 -0.00028 -0.00431 -0.00948 -0.01382 1.86545 A10 1.95806 -0.00140 -0.00563 -0.00497 -0.01058 1.94748 A11 1.88348 0.00003 0.00563 0.00444 0.01012 1.89360 A12 1.87997 0.00074 0.00399 0.00227 0.00626 1.88623 A13 1.93218 0.00010 0.00124 0.00168 0.00291 1.93508 A14 1.94962 0.00016 0.00422 0.00501 0.00923 1.95884 A15 1.93550 0.00000 -0.00261 -0.00333 -0.00592 1.92958 A16 1.87988 -0.00010 -0.00128 -0.00140 -0.00272 1.87716 A17 1.88104 -0.00011 -0.00034 -0.00091 -0.00125 1.87979 A18 1.88303 -0.00007 -0.00140 -0.00126 -0.00265 1.88038 A19 1.92236 0.00028 -0.00435 -0.00035 -0.00473 1.91762 A20 1.94288 -0.00044 -0.00378 -0.00340 -0.00721 1.93567 A21 1.94145 0.00145 0.00250 0.00212 0.00463 1.94608 A22 1.88486 -0.00020 -0.00039 -0.00230 -0.00276 1.88210 A23 1.88855 -0.00059 0.00484 0.00349 0.00833 1.89688 A24 1.88176 -0.00056 0.00148 0.00052 0.00201 1.88377 A25 2.02494 0.00418 0.00425 -0.01856 -0.01431 2.01063 A26 2.14229 0.00062 0.00668 0.01382 0.02036 2.16265 A27 1.97732 -0.00026 -0.00880 -0.01841 -0.02734 1.94998 A28 2.16351 -0.00036 0.00217 0.00500 0.00704 2.17054 D1 -2.93423 -0.00047 -0.05511 -0.04439 -0.09947 -3.03370 D2 -0.75506 -0.00162 -0.06178 -0.04533 -0.10708 -0.86214 D3 1.30868 -0.00037 -0.06133 -0.04746 -0.10870 1.19998 D4 -0.89425 -0.00009 -0.06020 -0.04346 -0.10372 -0.99797 D5 1.28492 -0.00123 -0.06687 -0.04441 -0.11134 1.17358 D6 -2.93453 0.00002 -0.06642 -0.04654 -0.11295 -3.04748 D7 1.20461 -0.00109 -0.05995 -0.03893 -0.09891 1.10570 D8 -2.89941 -0.00224 -0.06662 -0.03987 -0.10652 -3.00593 D9 -0.83567 -0.00099 -0.06617 -0.04200 -0.10814 -0.94381 D10 -1.32134 -0.00252 0.02471 -0.10110 -0.07631 -1.39765 D11 2.85817 -0.00212 0.02410 -0.10574 -0.08167 2.77650 D12 0.83832 -0.00097 0.02482 -0.10836 -0.08359 0.75473 D13 -3.05563 0.00013 0.01546 0.00117 0.01659 -3.03904 D14 -0.96070 0.00018 0.01748 0.00388 0.02134 -0.93937 D15 1.14048 0.00020 0.01677 0.00338 0.02012 1.16059 D16 1.05025 -0.00007 0.02056 -0.00187 0.01868 1.06893 D17 -3.13801 -0.00002 0.02258 0.00084 0.02343 -3.11458 D18 -1.03683 0.00000 0.02188 0.00034 0.02221 -1.01462 D19 -1.01802 -0.00017 0.01535 -0.00457 0.01081 -1.00721 D20 1.07690 -0.00012 0.01738 -0.00187 0.01556 1.09246 D21 -3.10510 -0.00010 0.01667 -0.00236 0.01434 -3.09076 D22 -3.11221 0.00048 -0.00351 0.00270 -0.00086 -3.11307 D23 -1.02200 0.00012 -0.00935 -0.00261 -0.01196 -1.03396 D24 1.07707 0.00010 -0.00833 -0.00282 -0.01118 1.06589 D25 -0.96269 0.00014 -0.00523 0.00782 0.00258 -0.96011 D26 1.12752 -0.00021 -0.01107 0.00252 -0.00852 1.11900 D27 -3.05660 -0.00024 -0.01005 0.00231 -0.00774 -3.06433 D28 1.10765 -0.00017 0.00095 0.01181 0.01276 1.12041 D29 -3.08532 -0.00053 -0.00489 0.00651 0.00166 -3.08367 D30 -0.98625 -0.00055 -0.00387 0.00629 0.00244 -0.98381 D31 3.08285 -0.00080 0.00168 -0.09673 -0.09506 2.98779 D32 -0.07055 -0.00098 -0.02863 -0.05895 -0.08757 -0.15812 D33 3.12852 -0.00020 -0.03347 0.04170 0.00822 3.13674 Item Value Threshold Converged? Maximum Force 0.004375 0.000450 NO RMS Force 0.001070 0.000300 NO Maximum Displacement 0.372557 0.001800 NO RMS Displacement 0.103505 0.001200 NO Predicted change in Energy=-7.408407D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.272004 0.102682 0.194048 2 6 0 -0.045595 0.223934 1.706059 3 6 0 1.426739 -0.063768 2.033185 4 1 0 1.588916 -0.084864 3.115988 5 1 0 1.761101 -1.028172 1.629520 6 1 0 2.074240 0.716727 1.613921 7 6 0 -0.486019 1.590327 2.243468 8 1 0 -0.282847 1.650841 3.318755 9 1 0 0.065664 2.401168 1.750983 10 1 0 -1.554976 1.761009 2.078311 11 1 0 -0.667321 -0.548291 2.185472 12 8 0 -1.610357 0.505587 -0.172894 13 6 0 -2.568348 -0.426234 0.031168 14 8 0 -3.746672 -0.210884 -0.073122 15 1 0 -2.132197 -1.412467 0.301724 16 1 0 0.382842 0.774267 -0.367402 17 1 0 -0.081771 -0.922242 -0.148301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533669 0.000000 3 C 2.509155 1.535431 0.000000 4 H 3.469284 2.180569 1.095084 0.000000 5 H 2.733666 2.199495 1.097642 1.768916 0.000000 6 H 2.810330 2.178309 1.097366 1.770394 1.772844 7 C 2.541459 1.532909 2.537497 2.805872 3.504714 8 H 3.487221 2.166366 2.741397 2.560720 3.769396 9 H 2.796624 2.180538 2.829854 3.219300 3.827484 10 H 2.818956 2.186185 3.496065 3.790525 4.356296 11 H 2.132091 1.101232 2.154771 2.484196 2.537046 12 O 1.445049 2.461355 3.796695 4.626091 4.119203 13 C 2.362092 3.097138 4.483322 5.188014 4.654158 14 O 3.499003 4.129471 5.587697 6.217299 5.822587 15 H 2.401580 3.000646 4.181264 4.850700 4.131403 16 H 1.093195 2.187616 2.748607 3.785066 3.022595 17 H 1.097205 2.180293 2.787734 3.761380 2.562820 6 7 8 9 10 6 H 0.000000 7 C 2.777487 0.000000 8 H 3.055304 1.095985 0.000000 9 H 2.624977 1.097433 1.772670 0.000000 10 H 3.804916 1.095024 1.780211 1.772969 0.000000 11 H 3.072962 2.147073 2.503664 3.070075 2.476345 12 O 4.100431 2.877429 3.907109 3.178612 2.578192 13 C 5.036377 3.646489 4.510652 4.229656 3.162555 14 O 6.131035 4.386662 5.193163 4.968308 3.649734 15 H 4.893817 3.936628 4.680431 4.634087 3.682445 16 H 2.605720 2.870107 3.846982 2.689789 3.272661 17 H 3.231103 3.492417 4.322229 3.830675 3.785230 11 12 13 14 15 11 H 0.000000 12 O 2.749884 0.000000 13 C 2.875731 1.351917 0.000000 14 O 3.833732 2.255467 1.202373 0.000000 15 H 2.537946 2.043651 1.111793 2.047155 0.000000 16 H 3.060909 2.020609 3.210854 4.255586 3.399258 17 H 2.434996 2.091859 2.541908 3.734057 2.155711 16 17 16 H 0.000000 17 H 1.772572 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 -0.227744 -0.803000 0.545513 2 6 0 -1.165240 0.045248 -0.322656 3 6 0 -2.557465 -0.600926 -0.364117 4 1 0 -3.213747 -0.069288 -1.061156 5 1 0 -2.518697 -1.650988 -0.681427 6 1 0 -3.027069 -0.568333 0.627157 7 6 0 -1.232497 1.499116 0.158545 8 1 0 -1.932138 2.066253 -0.465988 9 1 0 -1.588247 1.552388 1.195349 10 1 0 -0.251006 1.982577 0.113617 11 1 0 -0.747944 0.041643 -1.341756 12 8 0 1.051312 -0.155902 0.728394 13 6 0 1.914262 -0.284291 -0.304328 14 8 0 2.955108 0.311972 -0.386857 15 1 0 1.544906 -1.009773 -1.061517 16 1 0 -0.620339 -0.930916 1.557729 17 1 0 -0.084975 -1.799006 0.107964 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6992586 1.3406219 1.2319995 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 312.6888951626 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= 3.80D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/324306/Gau-24256.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999208 0.038586 0.003298 -0.009154 Ang= 4.56 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) = -347.002024119 A.U. after 14 cycles NFock= 14 Conv=0.26D-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 -0.001089916 0.003853593 0.001358518 2 6 0.001232756 -0.000958459 -0.000920054 3 6 0.000382263 -0.000711014 -0.000702651 4 1 -0.000166619 0.000333675 0.000040994 5 1 -0.000624247 0.000211075 0.000028402 6 1 0.000333369 -0.000129325 0.000198237 7 6 0.000299298 0.000167152 0.000295553 8 1 -0.000925116 0.000772156 -0.000052730 9 1 -0.000041133 0.000151685 0.000145955 10 1 0.001290465 0.000437625 0.000446779 11 1 0.000759912 0.000154656 0.000599879 12 8 -0.002586135 -0.003667009 0.000246632 13 6 -0.000143356 -0.001601031 0.000486586 14 8 0.004590860 0.000424663 -0.000999856 15 1 -0.003408403 0.000584790 -0.001036293 16 1 0.000436916 0.000593074 0.000510832 17 1 -0.000340914 -0.000617305 -0.000646781 ------------------------------------------------------------------- Cartesian Forces: Max 0.004590860 RMS 0.001312124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008243503 RMS 0.001714576 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 9 10 11 DE= -7.15D-04 DEPred=-7.41D-04 R= 9.66D-01 TightC=F SS= 1.41D+00 RLast= 3.81D-01 DXNew= 2.0182D+00 1.1434D+00 Trust test= 9.66D-01 RLast= 3.81D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 0 -1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00197 0.00241 0.00244 0.00529 0.00878 Eigenvalues --- 0.03227 0.03471 0.04611 0.04967 0.05301 Eigenvalues --- 0.05385 0.05418 0.05489 0.05578 0.06248 Eigenvalues --- 0.11574 0.13729 0.15390 0.15764 0.15932 Eigenvalues --- 0.16006 0.16024 0.16150 0.16265 0.17221 Eigenvalues --- 0.17763 0.21624 0.24887 0.28187 0.28591 Eigenvalues --- 0.29819 0.33461 0.34268 0.34546 0.34771 Eigenvalues --- 0.34797 0.34810 0.34812 0.34813 0.34823 Eigenvalues --- 0.34932 0.36186 0.38518 0.63070 1.05863 RFO step: Lambda=-8.73164604D-04 EMin= 1.96848076D-03 Quartic linear search produced a step of 0.06357. Iteration 1 RMS(Cart)= 0.09307394 RMS(Int)= 0.00324756 Iteration 2 RMS(Cart)= 0.00429177 RMS(Int)= 0.00003576 Iteration 3 RMS(Cart)= 0.00000820 RMS(Int)= 0.00003549 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003549 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89822 0.00049 -0.00058 -0.00630 -0.00688 2.89134 R2 2.73075 0.00058 0.00005 -0.00093 -0.00088 2.72987 R3 2.06584 0.00036 -0.00005 0.00061 0.00055 2.06639 R4 2.07342 0.00072 0.00001 0.00111 0.00112 2.07454 R5 2.90154 -0.00011 -0.00010 -0.00035 -0.00045 2.90109 R6 2.89678 0.00147 -0.00016 0.00280 0.00264 2.89942 R7 2.08103 -0.00028 0.00009 0.00049 0.00058 2.08161 R8 2.06941 0.00001 0.00001 -0.00010 -0.00009 2.06932 R9 2.07424 -0.00039 0.00008 -0.00011 -0.00003 2.07421 R10 2.07372 0.00003 0.00003 0.00008 0.00011 2.07383 R11 2.07111 -0.00018 0.00005 -0.00014 -0.00010 2.07101 R12 2.07385 0.00002 0.00006 0.00050 0.00056 2.07441 R13 2.06930 -0.00126 0.00008 -0.00080 -0.00072 2.06858 R14 2.55475 -0.00056 -0.00005 -0.00214 -0.00220 2.55256 R15 2.27216 -0.00434 0.00032 -0.00138 -0.00106 2.27110 R16 2.10098 -0.00211 0.00050 0.00046 0.00096 2.10194 A1 1.94446 0.00625 -0.00151 -0.00340 -0.00491 1.93955 A2 1.94909 -0.00304 0.00092 0.00064 0.00157 1.95066 A3 1.93464 0.00000 0.00001 0.00184 0.00184 1.93648 A4 1.82667 -0.00089 0.00008 0.00401 0.00410 1.83076 A5 1.91962 -0.00337 0.00080 -0.00312 -0.00232 1.91730 A6 1.88573 0.00081 -0.00025 0.00012 -0.00013 1.88560 A7 1.91430 -0.00054 0.00059 0.00166 0.00224 1.91654 A8 1.95378 0.00016 -0.00007 -0.00172 -0.00179 1.95199 A9 1.86545 0.00047 -0.00088 -0.00344 -0.00432 1.86113 A10 1.94748 0.00014 -0.00067 -0.00326 -0.00393 1.94355 A11 1.89360 -0.00042 0.00064 0.00256 0.00321 1.89681 A12 1.88623 0.00020 0.00040 0.00437 0.00477 1.89100 A13 1.93508 -0.00033 0.00018 -0.00152 -0.00133 1.93375 A14 1.95884 -0.00079 0.00059 0.00201 0.00259 1.96143 A15 1.92958 0.00077 -0.00038 0.00044 0.00006 1.92964 A16 1.87716 0.00048 -0.00017 0.00010 -0.00008 1.87708 A17 1.87979 -0.00021 -0.00008 -0.00100 -0.00108 1.87871 A18 1.88038 0.00009 -0.00017 -0.00012 -0.00029 1.88010 A19 1.91762 0.00136 -0.00030 0.00432 0.00401 1.92164 A20 1.93567 -0.00007 -0.00046 -0.00451 -0.00497 1.93070 A21 1.94608 0.00063 0.00029 0.00245 0.00273 1.94881 A22 1.88210 -0.00051 -0.00018 -0.00150 -0.00167 1.88043 A23 1.89688 -0.00106 0.00053 -0.00049 0.00002 1.89690 A24 1.88377 -0.00044 0.00013 -0.00041 -0.00028 1.88348 A25 2.01063 0.00824 -0.00091 0.00948 0.00857 2.01920 A26 2.16265 -0.00432 0.00129 -0.00217 -0.00105 2.16160 A27 1.94998 0.00514 -0.00174 0.00291 0.00099 1.95097 A28 2.17054 -0.00083 0.00045 -0.00088 -0.00061 2.16994 D1 -3.03370 -0.00099 -0.00632 -0.11371 -0.12003 3.12946 D2 -0.86214 -0.00109 -0.00681 -0.11791 -0.12472 -0.98686 D3 1.19998 -0.00047 -0.00691 -0.11569 -0.12259 1.07739 D4 -0.99797 -0.00003 -0.00659 -0.11046 -0.11706 -1.11504 D5 1.17358 -0.00014 -0.00708 -0.11467 -0.12175 1.05183 D6 -3.04748 0.00049 -0.00718 -0.11244 -0.11962 3.11608 D7 1.10570 -0.00106 -0.00629 -0.10861 -0.11490 0.99080 D8 -3.00593 -0.00117 -0.00677 -0.11281 -0.11959 -3.12552 D9 -0.94381 -0.00055 -0.00687 -0.11059 -0.11746 -1.06127 D10 -1.39765 -0.00235 -0.00485 -0.00885 -0.01370 -1.41135 D11 2.77650 -0.00152 -0.00519 -0.01025 -0.01544 2.76106 D12 0.75473 -0.00041 -0.00531 -0.01106 -0.01637 0.73836 D13 -3.03904 -0.00005 0.00105 -0.00553 -0.00448 -3.04352 D14 -0.93937 -0.00021 0.00136 -0.00509 -0.00374 -0.94311 D15 1.16059 -0.00008 0.00128 -0.00359 -0.00231 1.15828 D16 1.06893 0.00004 0.00119 -0.00222 -0.00103 1.06790 D17 -3.11458 -0.00011 0.00149 -0.00179 -0.00030 -3.11488 D18 -1.01462 0.00002 0.00141 -0.00028 0.00113 -1.01349 D19 -1.00721 -0.00002 0.00069 -0.00728 -0.00659 -1.01380 D20 1.09246 -0.00017 0.00099 -0.00685 -0.00585 1.08661 D21 -3.09076 -0.00005 0.00091 -0.00534 -0.00442 -3.09519 D22 -3.11307 0.00022 -0.00005 -0.02248 -0.02254 -3.13561 D23 -1.03396 0.00041 -0.00076 -0.02441 -0.02517 -1.05913 D24 1.06589 0.00023 -0.00071 -0.02636 -0.02708 1.03882 D25 -0.96011 -0.00027 0.00016 -0.02400 -0.02383 -0.98394 D26 1.11900 -0.00008 -0.00054 -0.02593 -0.02646 1.09254 D27 -3.06433 -0.00026 -0.00049 -0.02787 -0.02837 -3.09270 D28 1.12041 -0.00058 0.00081 -0.02001 -0.01920 1.10121 D29 -3.08367 -0.00039 0.00011 -0.02194 -0.02183 -3.10550 D30 -0.98381 -0.00056 0.00016 -0.02389 -0.02373 -1.00755 D31 2.98779 0.00075 -0.00604 0.15742 0.15138 3.13917 D32 -0.15812 -0.00022 -0.00557 0.12318 0.11760 -0.04052 D33 3.13674 -0.00107 0.00052 -0.03853 -0.03799 3.09875 Item Value Threshold Converged? Maximum Force 0.008244 0.000450 NO RMS Force 0.001715 0.000300 NO Maximum Displacement 0.373367 0.001800 NO RMS Displacement 0.093137 0.001200 NO Predicted change in Energy=-5.149134D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.300912 0.164849 0.196829 2 6 0 -0.063965 0.256108 1.705643 3 6 0 1.393021 -0.106059 2.026333 4 1 0 1.555288 -0.142881 3.108652 5 1 0 1.681331 -1.082026 1.615062 6 1 0 2.077046 0.645931 1.612860 7 6 0 -0.430458 1.639691 2.258349 8 1 0 -0.244438 1.675446 3.337787 9 1 0 0.182591 2.418976 1.787294 10 1 0 -1.482131 1.882175 2.075517 11 1 0 -0.724445 -0.490559 2.174305 12 8 0 -1.669816 0.484890 -0.135578 13 6 0 -2.562570 -0.514524 0.033834 14 8 0 -3.737616 -0.408461 -0.195019 15 1 0 -2.071653 -1.453577 0.372052 16 1 0 0.299819 0.894733 -0.352815 17 1 0 -0.049697 -0.835093 -0.180222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530030 0.000000 3 C 2.507964 1.535193 0.000000 4 H 3.466827 2.179359 1.095035 0.000000 5 H 2.737767 2.201106 1.097624 1.768811 0.000000 6 H 2.809140 2.178187 1.097424 1.769704 1.772690 7 C 2.538071 1.534308 2.535064 2.800672 3.504456 8 H 3.485787 2.170480 2.752262 2.568623 3.778891 9 H 2.800794 2.178407 2.810353 3.192710 3.812205 10 H 2.806058 2.189085 3.495997 3.793960 4.359587 11 H 2.125877 1.101540 2.157174 2.488185 2.539753 12 O 1.444583 2.453812 3.795267 4.617404 4.092695 13 C 2.367111 3.103521 4.447875 5.152609 4.564322 14 O 3.506161 4.189258 5.599043 6.244967 5.752831 15 H 2.405313 2.955046 4.068957 4.728806 3.970895 16 H 1.093489 2.185733 2.803037 3.825519 3.112666 17 H 1.097798 2.178856 2.735290 3.724490 2.506088 6 7 8 9 10 6 H 0.000000 7 C 2.773407 0.000000 8 H 3.069945 1.095933 0.000000 9 H 2.600592 1.097728 1.771784 0.000000 10 H 3.796063 1.094643 1.779873 1.772717 0.000000 11 H 3.074928 2.152081 2.505129 3.072114 2.492732 12 O 4.137867 2.932654 3.938705 3.296898 2.622322 13 C 5.036468 3.759655 4.591929 4.383601 3.328661 14 O 6.179843 4.599047 5.387549 5.224174 3.935678 15 H 4.812405 3.977429 4.682423 4.699063 3.791645 16 H 2.661637 2.811839 3.811335 2.630043 3.169729 17 H 3.151446 3.495163 4.326329 3.809731 3.811007 11 12 13 14 15 11 H 0.000000 12 O 2.679699 0.000000 13 C 2.821505 1.350755 0.000000 14 O 3.834011 2.253310 1.201814 0.000000 15 H 2.447548 2.043725 1.112300 2.046771 0.000000 16 H 3.058511 2.023519 3.213841 4.245480 3.415241 17 H 2.473417 2.090248 2.542266 3.712544 2.185368 16 17 16 H 0.000000 17 H 1.773203 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 -0.205568 -0.675976 0.656460 2 6 0 -1.167309 0.016769 -0.311089 3 6 0 -2.500206 -0.743763 -0.353455 4 1 0 -3.165079 -0.320928 -1.113887 5 1 0 -2.366824 -1.808274 -0.585412 6 1 0 -3.014380 -0.674469 0.613583 7 6 0 -1.377397 1.492667 0.051801 8 1 0 -2.074166 1.958640 -0.654210 9 1 0 -1.807704 1.586081 1.057344 10 1 0 -0.435851 2.050754 0.035275 11 1 0 -0.701335 -0.032227 -1.308013 12 8 0 1.065728 0.008248 0.706096 13 6 0 1.922501 -0.274390 -0.299187 14 8 0 3.016361 0.212426 -0.403294 15 1 0 1.507394 -1.038511 -0.992739 16 1 0 -0.577745 -0.652476 1.684395 17 1 0 -0.053149 -1.725823 0.374061 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7267371 1.3101947 1.2133771 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 311.9358037376 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= 3.82D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/324306/Gau-24256.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998520 0.052932 0.002473 -0.012215 Ang= 6.23 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) = -347.002317481 A.U. after 12 cycles NFock= 12 Conv=0.90D-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 -0.002127567 0.001948695 0.002233485 2 6 0.001825664 -0.000307522 0.000135728 3 6 0.000700776 -0.000459112 -0.000232892 4 1 0.000014081 0.000437643 0.000110035 5 1 -0.000861169 0.000292995 -0.000004273 6 1 0.000384395 -0.000225613 0.000163437 7 6 0.000415803 -0.000333934 -0.000017924 8 1 -0.000906439 0.000659390 -0.000062874 9 1 -0.000075315 0.000107616 0.000228961 10 1 0.000700196 -0.000130619 0.000258798 11 1 0.001368188 0.000405144 0.000839983 12 8 -0.002515759 -0.001265408 -0.001445728 13 6 0.002070025 -0.003891803 -0.003913246 14 8 0.003120159 0.001781751 0.002115010 15 1 -0.003755096 0.000812143 -0.000400436 16 1 0.000107556 0.000354368 0.000341333 17 1 -0.000465499 -0.000185735 -0.000349397 ------------------------------------------------------------------- Cartesian Forces: Max 0.003913246 RMS 0.001410034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006960258 RMS 0.001686773 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 11 12 DE= -2.93D-04 DEPred=-5.15D-04 R= 5.70D-01 TightC=F SS= 1.41D+00 RLast= 4.17D-01 DXNew= 2.0182D+00 1.2508D+00 Trust test= 5.70D-01 RLast= 4.17D-01 DXMaxT set to 1.25D+00 ITU= 1 1 1 1 1 1 1 0 -1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00220 0.00240 0.00343 0.00614 0.01004 Eigenvalues --- 0.03458 0.03876 0.04644 0.04980 0.05268 Eigenvalues --- 0.05375 0.05389 0.05496 0.05597 0.06287 Eigenvalues --- 0.11554 0.13729 0.15263 0.15810 0.15950 Eigenvalues --- 0.16011 0.16021 0.16129 0.16194 0.17212 Eigenvalues --- 0.17479 0.21901 0.24633 0.28215 0.28652 Eigenvalues --- 0.29279 0.32504 0.33908 0.34539 0.34775 Eigenvalues --- 0.34800 0.34810 0.34812 0.34817 0.34828 Eigenvalues --- 0.34917 0.35167 0.38418 0.55223 0.87795 RFO step: Lambda=-6.47861641D-04 EMin= 2.19949238D-03 Quartic linear search produced a step of -0.25177. Iteration 1 RMS(Cart)= 0.03702054 RMS(Int)= 0.00153275 Iteration 2 RMS(Cart)= 0.00173838 RMS(Int)= 0.00001244 Iteration 3 RMS(Cart)= 0.00000263 RMS(Int)= 0.00001228 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001228 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89134 0.00197 0.00173 -0.00194 -0.00021 2.89113 R2 2.72987 0.00130 0.00022 -0.00079 -0.00057 2.72929 R3 2.06639 0.00012 -0.00014 0.00088 0.00074 2.06713 R4 2.07454 0.00019 -0.00028 0.00077 0.00049 2.07502 R5 2.90109 0.00022 0.00011 0.00047 0.00058 2.90168 R6 2.89942 0.00039 -0.00067 -0.00017 -0.00084 2.89858 R7 2.08161 -0.00074 -0.00015 -0.00087 -0.00102 2.08059 R8 2.06932 0.00010 0.00002 0.00012 0.00014 2.06946 R9 2.07421 -0.00049 0.00001 -0.00106 -0.00105 2.07315 R10 2.07383 0.00002 -0.00003 0.00006 0.00004 2.07387 R11 2.07101 -0.00020 0.00002 -0.00066 -0.00064 2.07038 R12 2.07441 -0.00006 -0.00014 0.00020 0.00005 2.07446 R13 2.06858 -0.00075 0.00018 0.00047 0.00065 2.06923 R14 2.55256 -0.00026 0.00055 0.00054 0.00110 2.55365 R15 2.27110 -0.00330 0.00027 0.00161 0.00188 2.27298 R16 2.10194 -0.00246 -0.00024 -0.00156 -0.00180 2.10014 A1 1.93955 0.00696 0.00124 0.00098 0.00220 1.94175 A2 1.95066 -0.00301 -0.00040 -0.00511 -0.00550 1.94515 A3 1.93648 -0.00015 -0.00046 0.00396 0.00348 1.93996 A4 1.83076 -0.00191 -0.00103 -0.00312 -0.00415 1.82661 A5 1.91730 -0.00301 0.00059 0.00473 0.00530 1.92260 A6 1.88560 0.00083 0.00003 -0.00179 -0.00174 1.88385 A7 1.91654 -0.00012 -0.00056 0.00246 0.00190 1.91845 A8 1.95199 -0.00064 0.00045 -0.00621 -0.00577 1.94622 A9 1.86113 0.00083 0.00109 0.00357 0.00464 1.86578 A10 1.94355 0.00067 0.00099 0.00727 0.00827 1.95182 A11 1.89681 -0.00067 -0.00081 -0.00367 -0.00447 1.89234 A12 1.89100 -0.00007 -0.00120 -0.00370 -0.00489 1.88612 A13 1.93375 -0.00009 0.00034 -0.00170 -0.00137 1.93238 A14 1.96143 -0.00118 -0.00065 -0.00345 -0.00410 1.95733 A15 1.92964 0.00090 -0.00002 0.00502 0.00500 1.93464 A16 1.87708 0.00057 0.00002 0.00148 0.00149 1.87857 A17 1.87871 -0.00034 0.00027 -0.00195 -0.00168 1.87703 A18 1.88010 0.00017 0.00007 0.00061 0.00069 1.88078 A19 1.92164 0.00127 -0.00101 0.00869 0.00768 1.92932 A20 1.93070 0.00020 0.00125 0.00023 0.00147 1.93218 A21 1.94881 -0.00024 -0.00069 -0.00610 -0.00678 1.94203 A22 1.88043 -0.00045 0.00042 -0.00036 0.00004 1.88047 A23 1.89690 -0.00073 -0.00001 -0.00363 -0.00361 1.89329 A24 1.88348 -0.00009 0.00007 0.00111 0.00118 1.88467 A25 2.01920 0.00678 -0.00216 0.01292 0.01077 2.02996 A26 2.16160 -0.00440 0.00027 -0.00635 -0.00605 2.15555 A27 1.95097 0.00529 -0.00025 0.01268 0.01247 1.96345 A28 2.16994 -0.00086 0.00015 -0.00680 -0.00661 2.16333 D1 3.12946 -0.00009 0.03022 -0.03211 -0.00188 3.12758 D2 -0.98686 0.00024 0.03140 -0.02533 0.00608 -0.98078 D3 1.07739 0.00031 0.03086 -0.03105 -0.00019 1.07720 D4 -1.11504 0.00009 0.02947 -0.03862 -0.00914 -1.12417 D5 1.05183 0.00041 0.03065 -0.03184 -0.00118 1.05065 D6 3.11608 0.00048 0.03012 -0.03756 -0.00745 3.10863 D7 0.99080 -0.00101 0.02893 -0.04164 -0.01271 0.97809 D8 -3.12552 -0.00068 0.03011 -0.03486 -0.00476 -3.13027 D9 -1.06127 -0.00061 0.02957 -0.04059 -0.01103 -1.07230 D10 -1.41135 -0.00274 0.00345 -0.04605 -0.04261 -1.45395 D11 2.76106 -0.00174 0.00389 -0.03854 -0.03466 2.72640 D12 0.73836 -0.00028 0.00412 -0.03704 -0.03291 0.70545 D13 -3.04352 -0.00037 0.00113 -0.01948 -0.01835 -3.06186 D14 -0.94311 -0.00051 0.00094 -0.02114 -0.02018 -0.96329 D15 1.15828 -0.00047 0.00058 -0.01919 -0.01860 1.13968 D16 1.06790 0.00007 0.00026 -0.01841 -0.01816 1.04974 D17 -3.11488 -0.00007 0.00007 -0.02007 -0.02000 -3.13487 D18 -1.01349 -0.00002 -0.00029 -0.01812 -0.01842 -1.03190 D19 -1.01380 0.00018 0.00166 -0.01593 -0.01427 -1.02807 D20 1.08661 0.00003 0.00147 -0.01758 -0.01611 1.07050 D21 -3.09519 0.00008 0.00111 -0.01564 -0.01453 -3.10971 D22 -3.13561 -0.00009 0.00567 -0.03560 -0.02992 3.11765 D23 -1.05913 0.00028 0.00634 -0.03039 -0.02404 -1.08317 D24 1.03882 0.00014 0.00682 -0.03289 -0.02606 1.01276 D25 -0.98394 -0.00022 0.00600 -0.03158 -0.02559 -1.00953 D26 1.09254 0.00014 0.00666 -0.02637 -0.01971 1.07283 D27 -3.09270 0.00000 0.00714 -0.02887 -0.02173 -3.11442 D28 1.10121 -0.00069 0.00483 -0.03407 -0.02926 1.07195 D29 -3.10550 -0.00032 0.00550 -0.02887 -0.02337 -3.12887 D30 -1.00755 -0.00046 0.00598 -0.03136 -0.02539 -1.03294 D31 3.13917 -0.00221 -0.03811 -0.03608 -0.07418 3.06499 D32 -0.04052 -0.00099 -0.02961 -0.04948 -0.07910 -0.11962 D33 3.09875 0.00148 0.00956 -0.01465 -0.00507 3.09368 Item Value Threshold Converged? Maximum Force 0.006960 0.000450 NO RMS Force 0.001687 0.000300 NO Maximum Displacement 0.245779 0.001800 NO RMS Displacement 0.037021 0.001200 NO Predicted change in Energy=-3.725814D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.305783 0.160684 0.211450 2 6 0 -0.055412 0.259784 1.717485 3 6 0 1.403321 -0.103540 2.030311 4 1 0 1.576227 -0.115565 3.111619 5 1 0 1.676526 -1.091380 1.639050 6 1 0 2.091198 0.631534 1.593420 7 6 0 -0.426817 1.645847 2.259360 8 1 0 -0.264491 1.691556 3.341900 9 1 0 0.193720 2.423212 1.794917 10 1 0 -1.475940 1.884053 2.055396 11 1 0 -0.710019 -0.482228 2.200297 12 8 0 -1.676568 0.479003 -0.113463 13 6 0 -2.571226 -0.525642 0.014528 14 8 0 -3.754790 -0.385357 -0.147470 15 1 0 -2.087089 -1.499787 0.241991 16 1 0 0.287404 0.894585 -0.341802 17 1 0 -0.048865 -0.837140 -0.168107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529918 0.000000 3 C 2.509802 1.535502 0.000000 4 H 3.468322 2.178701 1.095111 0.000000 5 H 2.745042 2.198045 1.097066 1.769388 0.000000 6 H 2.806610 2.182092 1.097443 1.768694 1.772701 7 C 2.532645 1.533865 2.542091 2.800197 3.507313 8 H 3.484966 2.175410 2.779250 2.589780 3.796311 9 H 2.806403 2.179102 2.811231 3.176542 3.817769 10 H 2.781978 2.184109 3.498757 3.798658 4.354835 11 H 2.128909 1.100999 2.153720 2.488347 2.526195 12 O 1.444281 2.455316 3.797478 4.619019 4.096418 13 C 2.375301 3.137878 4.476447 5.192447 4.582851 14 O 3.510361 4.192811 5.606092 6.254134 5.761017 15 H 2.435395 3.066086 4.162999 4.854969 4.035265 16 H 1.093878 2.182008 2.805075 3.821987 3.130094 17 H 1.098055 2.181454 2.734969 3.730710 2.511459 6 7 8 9 10 6 H 0.000000 7 C 2.795122 0.000000 8 H 3.119311 1.095597 0.000000 9 H 2.617467 1.097757 1.771563 0.000000 10 H 3.808766 1.094989 1.777571 1.773783 0.000000 11 H 3.074993 2.147649 2.495414 3.069635 2.491368 12 O 4.139176 2.924669 3.924765 3.304518 2.591981 13 C 5.056694 3.788551 4.616102 4.417063 3.342367 14 O 6.183878 4.581923 5.354574 5.220312 3.898204 15 H 4.881288 4.089167 4.807907 4.796206 3.887456 16 H 2.658563 2.800097 3.809122 2.628886 3.136077 17 H 3.136854 3.492945 4.331391 3.813424 3.792809 11 12 13 14 15 11 H 0.000000 12 O 2.685454 0.000000 13 C 2.871160 1.351335 0.000000 14 O 3.846040 2.251062 1.202808 0.000000 15 H 2.601290 2.051946 1.111345 2.043248 0.000000 16 H 3.058224 2.020404 3.211819 4.244449 3.422287 17 H 2.484436 2.093952 2.548076 3.733418 2.182117 16 17 16 H 0.000000 17 H 1.772603 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 -0.210227 -0.674765 0.648973 2 6 0 -1.176508 0.019233 -0.312961 3 6 0 -2.510211 -0.740612 -0.353448 4 1 0 -3.183209 -0.302531 -1.098046 5 1 0 -2.375623 -1.798979 -0.608985 6 1 0 -3.016620 -0.692788 0.618994 7 6 0 -1.372077 1.495622 0.054149 8 1 0 -2.046992 1.982760 -0.658254 9 1 0 -1.815100 1.591571 1.053947 10 1 0 -0.418988 2.034715 0.053546 11 1 0 -0.719677 -0.026155 -1.313683 12 8 0 1.062303 0.006767 0.695079 13 6 0 1.944392 -0.305071 -0.280001 14 8 0 3.009433 0.238442 -0.410494 15 1 0 1.594516 -1.145893 -0.916941 16 1 0 -0.578770 -0.642838 1.678403 17 1 0 -0.065644 -1.727972 0.374062 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7170683 1.3075132 1.2075265 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 311.6124383334 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-13362/324306/Gau-24256.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000288 0.000367 0.000365 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) = -347.002827974 A.U. after 12 cycles NFock= 12 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 -0.001438034 0.002434680 0.000767529 2 6 0.001092537 -0.000426307 0.000608691 3 6 0.000351558 0.000167969 -0.000109401 4 1 -0.000020702 0.000251834 0.000066623 5 1 -0.000528645 0.000042849 -0.000034421 6 1 0.000132944 -0.000084256 -0.000003614 7 6 0.000087740 0.000202776 -0.000100346 8 1 -0.000348766 0.000167550 0.000074194 9 1 -0.000124610 0.000124338 0.000136274 10 1 0.000961919 0.000112827 0.000287069 11 1 0.000738912 -0.000246549 0.000309887 12 8 -0.002178772 -0.002632118 0.000138252 13 6 -0.000623635 -0.002110046 -0.004535647 14 8 0.004447820 0.000970771 0.001669696 15 1 -0.001875277 0.001394691 0.000528102 16 1 0.000400595 0.000059273 0.000334949 17 1 -0.001075586 -0.000430283 -0.000137837 ------------------------------------------------------------------- Cartesian Forces: Max 0.004535647 RMS 0.001259128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005501206 RMS 0.001207339 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 12 13 DE= -5.10D-04 DEPred=-3.73D-04 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 1.60D-01 DXNew= 2.1036D+00 4.8114D-01 Trust test= 1.37D+00 RLast= 1.60D-01 DXMaxT set to 1.25D+00 ITU= 1 1 1 1 1 1 1 1 0 -1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00214 0.00240 0.00368 0.00470 0.01090 Eigenvalues --- 0.03446 0.03969 0.04541 0.04974 0.05290 Eigenvalues --- 0.05379 0.05428 0.05465 0.05556 0.06760 Eigenvalues --- 0.11555 0.14125 0.14509 0.15822 0.15870 Eigenvalues --- 0.16007 0.16033 0.16104 0.16270 0.16973 Eigenvalues --- 0.17537 0.21609 0.24575 0.25764 0.28365 Eigenvalues --- 0.28672 0.30698 0.33772 0.34613 0.34774 Eigenvalues --- 0.34793 0.34802 0.34812 0.34816 0.34819 Eigenvalues --- 0.34887 0.35001 0.39118 0.46056 0.80259 RFO step: Lambda=-5.79474038D-04 EMin= 2.14350941D-03 Quartic linear search produced a step of 0.62983. Iteration 1 RMS(Cart)= 0.06380560 RMS(Int)= 0.00200801 Iteration 2 RMS(Cart)= 0.00316303 RMS(Int)= 0.00002378 Iteration 3 RMS(Cart)= 0.00000815 RMS(Int)= 0.00002341 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89113 0.00161 -0.00013 0.00165 0.00152 2.89264 R2 2.72929 0.00019 -0.00036 -0.00390 -0.00426 2.72503 R3 2.06713 0.00008 0.00046 0.00061 0.00108 2.06821 R4 2.07502 0.00019 0.00031 0.00037 0.00068 2.07570 R5 2.90168 -0.00017 0.00037 -0.00069 -0.00032 2.90135 R6 2.89858 0.00055 -0.00053 -0.00022 -0.00075 2.89784 R7 2.08059 -0.00014 -0.00064 0.00077 0.00012 2.08071 R8 2.06946 0.00006 0.00009 0.00024 0.00033 2.06979 R9 2.07315 -0.00016 -0.00066 -0.00039 -0.00105 2.07210 R10 2.07387 0.00003 0.00002 0.00025 0.00027 2.07414 R11 2.07038 0.00002 -0.00040 0.00002 -0.00038 2.07000 R12 2.07446 -0.00003 0.00003 0.00022 0.00025 2.07471 R13 2.06923 -0.00095 0.00041 -0.00153 -0.00112 2.06811 R14 2.55365 -0.00169 0.00069 -0.00584 -0.00515 2.54851 R15 2.27298 -0.00449 0.00118 -0.00350 -0.00231 2.27066 R16 2.10014 -0.00193 -0.00114 -0.00301 -0.00414 2.09599 A1 1.94175 0.00550 0.00138 0.00747 0.00884 1.95059 A2 1.94515 -0.00222 -0.00347 -0.00206 -0.00554 1.93961 A3 1.93996 -0.00032 0.00219 -0.00246 -0.00027 1.93969 A4 1.82661 -0.00100 -0.00262 0.00746 0.00484 1.83145 A5 1.92260 -0.00296 0.00334 -0.01137 -0.00804 1.91455 A6 1.88385 0.00079 -0.00110 0.00115 0.00005 1.88390 A7 1.91845 -0.00027 0.00120 -0.00079 0.00042 1.91887 A8 1.94622 0.00033 -0.00364 -0.00197 -0.00561 1.94060 A9 1.86578 0.00023 0.00292 0.00085 0.00377 1.86955 A10 1.95182 -0.00028 0.00521 -0.00144 0.00378 1.95560 A11 1.89234 -0.00017 -0.00282 -0.00041 -0.00323 1.88911 A12 1.88612 0.00019 -0.00308 0.00400 0.00093 1.88705 A13 1.93238 -0.00005 -0.00086 -0.00080 -0.00167 1.93071 A14 1.95733 -0.00073 -0.00259 -0.00458 -0.00717 1.95017 A15 1.93464 0.00036 0.00315 0.00364 0.00680 1.94145 A16 1.87857 0.00036 0.00094 0.00178 0.00271 1.88128 A17 1.87703 -0.00010 -0.00106 -0.00075 -0.00181 1.87523 A18 1.88078 0.00020 0.00043 0.00082 0.00127 1.88206 A19 1.92932 0.00028 0.00484 0.00152 0.00635 1.93567 A20 1.93218 0.00020 0.00093 0.00162 0.00253 1.93471 A21 1.94203 0.00034 -0.00427 -0.00173 -0.00599 1.93605 A22 1.88047 -0.00017 0.00003 -0.00020 -0.00021 1.88026 A23 1.89329 -0.00038 -0.00228 -0.00150 -0.00376 1.88953 A24 1.88467 -0.00030 0.00074 0.00024 0.00098 1.88565 A25 2.02996 0.00335 0.00678 0.00598 0.01276 2.04273 A26 2.15555 -0.00261 -0.00381 -0.00419 -0.00809 2.14746 A27 1.96345 0.00243 0.00786 0.00355 0.01131 1.97475 A28 2.16333 0.00024 -0.00416 0.00175 -0.00251 2.16082 D1 3.12758 -0.00039 -0.00118 -0.03220 -0.03337 3.09421 D2 -0.98078 -0.00072 0.00383 -0.03603 -0.03219 -1.01297 D3 1.07720 -0.00017 -0.00012 -0.03177 -0.03190 1.04530 D4 -1.12417 0.00045 -0.00575 -0.01949 -0.02525 -1.14942 D5 1.05065 0.00012 -0.00074 -0.02333 -0.02408 1.02658 D6 3.10863 0.00066 -0.00469 -0.01907 -0.02378 3.08485 D7 0.97809 -0.00028 -0.00801 -0.02112 -0.02912 0.94897 D8 -3.13027 -0.00061 -0.00300 -0.02495 -0.02795 3.12497 D9 -1.07230 -0.00006 -0.00695 -0.02069 -0.02765 -1.09995 D10 -1.45395 -0.00167 -0.02683 -0.09970 -0.12651 -1.58047 D11 2.72640 -0.00134 -0.02183 -0.10573 -0.12758 2.59882 D12 0.70545 -0.00034 -0.02072 -0.10572 -0.12644 0.57901 D13 -3.06186 -0.00004 -0.01156 -0.02331 -0.03487 -3.09673 D14 -0.96329 -0.00011 -0.01271 -0.02468 -0.03738 -1.00066 D15 1.13968 -0.00011 -0.01172 -0.02422 -0.03593 1.10375 D16 1.04974 -0.00006 -0.01144 -0.01916 -0.03061 1.01912 D17 -3.13487 -0.00014 -0.01259 -0.02053 -0.03312 3.11519 D18 -1.03190 -0.00014 -0.01160 -0.02006 -0.03167 -1.06358 D19 -1.02807 -0.00001 -0.00899 -0.02296 -0.03196 -1.06003 D20 1.07050 -0.00009 -0.01014 -0.02433 -0.03447 1.03604 D21 -3.10971 -0.00009 -0.00915 -0.02386 -0.03302 3.14045 D22 3.11765 0.00017 -0.01885 -0.02012 -0.03898 3.07868 D23 -1.08317 0.00027 -0.01514 -0.01835 -0.03347 -1.11664 D24 1.01276 0.00024 -0.01641 -0.01811 -0.03450 0.97826 D25 -1.00953 -0.00015 -0.01612 -0.02368 -0.03982 -1.04935 D26 1.07283 -0.00005 -0.01241 -0.02191 -0.03431 1.03852 D27 -3.11442 -0.00008 -0.01368 -0.02166 -0.03535 3.13342 D28 1.07195 -0.00040 -0.01843 -0.02248 -0.04093 1.03102 D29 -3.12887 -0.00031 -0.01472 -0.02071 -0.03543 3.11889 D30 -1.03294 -0.00033 -0.01599 -0.02047 -0.03646 -1.06940 D31 3.06499 -0.00100 -0.04672 0.05915 0.01238 3.07737 D32 -0.11962 0.00023 -0.04982 0.08708 0.03731 -0.08231 D33 3.09368 0.00141 -0.00319 0.03113 0.02790 3.12158 Item Value Threshold Converged? Maximum Force 0.005501 0.000450 NO RMS Force 0.001207 0.000300 NO Maximum Displacement 0.269354 0.001800 NO RMS Displacement 0.062838 0.001200 NO Predicted change in Energy=-4.048872D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.342323 0.171915 0.248987 2 6 0 -0.051501 0.277263 1.748130 3 6 0 1.408753 -0.106648 2.026537 4 1 0 1.616625 -0.079085 3.101562 5 1 0 1.638821 -1.116532 1.666624 6 1 0 2.102851 0.590120 1.539258 7 6 0 -0.391217 1.674161 2.281797 8 1 0 -0.241916 1.725438 3.365761 9 1 0 0.250347 2.435772 1.819516 10 1 0 -1.432721 1.932254 2.066478 11 1 0 -0.702220 -0.451103 2.256452 12 8 0 -1.722555 0.463851 -0.049631 13 6 0 -2.582168 -0.575286 -0.052942 14 8 0 -3.764547 -0.446887 -0.224102 15 1 0 -2.083399 -1.554175 0.099455 16 1 0 0.231443 0.912207 -0.317208 17 1 0 -0.082878 -0.823647 -0.135794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530720 0.000000 3 C 2.510687 1.535330 0.000000 4 H 3.469533 2.177477 1.095285 0.000000 5 H 2.755852 2.192372 1.096510 1.770830 0.000000 6 H 2.796170 2.186947 1.097587 1.767780 1.773192 7 C 2.528132 1.533470 2.544863 2.788784 3.505347 8 H 3.483933 2.179495 2.806202 2.603897 3.808022 9 H 2.818310 2.180681 2.801547 3.136059 3.817080 10 H 2.755183 2.179016 3.497526 3.796761 4.346188 11 H 2.132509 1.101065 2.151214 2.495927 2.504230 12 O 1.442026 2.461540 3.800136 4.623301 4.091697 13 C 2.380416 3.221021 4.524523 5.275128 4.589837 14 O 3.509751 4.266241 5.651918 6.336587 5.763649 15 H 2.456235 3.193886 4.243125 4.987857 4.062323 16 H 1.094448 2.179182 2.813764 3.819605 3.167347 17 H 1.098413 2.182236 2.723000 3.731375 2.509729 6 7 8 9 10 6 H 0.000000 7 C 2.819021 0.000000 8 H 3.181664 1.095398 0.000000 9 H 2.629971 1.097889 1.771375 0.000000 10 H 3.818317 1.094397 1.774521 1.774045 0.000000 11 H 3.076839 2.148048 2.485916 3.071212 2.500022 12 O 4.144181 2.944973 3.930495 3.357755 2.591935 13 C 5.083569 3.912963 4.738949 4.538250 3.478639 14 O 6.213790 4.707200 5.478599 5.348408 4.042831 15 H 4.918915 4.248323 4.981533 4.932003 4.055582 16 H 2.655631 2.779048 3.801272 2.624347 3.080892 17 H 3.095472 3.489822 4.334052 3.815506 3.777177 11 12 13 14 15 11 H 0.000000 12 O 2.682581 0.000000 13 C 2.980424 1.348612 0.000000 14 O 3.940941 2.242681 1.201583 0.000000 15 H 2.788738 2.055447 1.109152 2.038881 0.000000 16 H 3.058442 2.022554 3.193568 4.221817 3.408099 17 H 2.499043 2.086532 2.512966 3.701950 2.142685 16 17 16 H 0.000000 17 H 1.773385 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 -0.193288 -0.602336 0.655545 2 6 0 -1.206171 0.006753 -0.317175 3 6 0 -2.502236 -0.816261 -0.307027 4 1 0 -3.218534 -0.416822 -1.032985 5 1 0 -2.318122 -1.866867 -0.561319 6 1 0 -2.983160 -0.788416 0.679196 7 6 0 -1.460540 1.485088 0.001188 8 1 0 -2.136505 1.932839 -0.735349 9 1 0 -1.922338 1.597855 0.990828 10 1 0 -0.524700 2.052443 -0.002749 11 1 0 -0.766125 -0.055800 -1.324543 12 8 0 1.063404 0.104454 0.630805 13 6 0 1.995921 -0.333200 -0.239611 14 8 0 3.054317 0.213795 -0.395805 15 1 0 1.691900 -1.254196 -0.777715 16 1 0 -0.541882 -0.521788 1.689862 17 1 0 -0.024425 -1.665512 0.437253 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8441102 1.2785402 1.1753120 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 310.6700294201 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-13362/324306/Gau-24256.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999587 0.027735 0.000429 -0.007483 Ang= 3.29 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) = -347.003312572 A.U. after 13 cycles NFock= 13 Conv=0.30D-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 0.000085533 0.000723272 -0.000250372 2 6 0.000008489 0.000041584 0.000383686 3 6 0.000113802 0.000238248 -0.000090979 4 1 -0.000041559 -0.000025274 -0.000036347 5 1 0.000109211 -0.000169907 0.000067693 6 1 -0.000242298 0.000047023 -0.000147276 7 6 -0.000334467 0.000390491 0.000128079 8 1 0.000113288 -0.000142122 0.000174236 9 1 -0.000121792 -0.000055473 -0.000018709 10 1 0.000414885 0.000394288 0.000159892 11 1 0.000383336 -0.000166485 -0.000194779 12 8 -0.000164744 -0.001065274 0.000145776 13 6 -0.001847999 -0.000641840 -0.001254988 14 8 0.001575948 0.000130013 0.000506191 15 1 -0.000077557 0.000679730 -0.000052418 16 1 0.000389512 -0.000115981 0.000268484 17 1 -0.000363587 -0.000262296 0.000211830 ------------------------------------------------------------------- Cartesian Forces: Max 0.001847999 RMS 0.000488613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001607681 RMS 0.000440849 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 12 13 14 DE= -4.85D-04 DEPred=-4.05D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 2.85D-01 DXNew= 2.1036D+00 8.5485D-01 Trust test= 1.20D+00 RLast= 2.85D-01 DXMaxT set to 1.25D+00 ITU= 1 1 1 1 1 1 1 1 1 0 -1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00223 0.00240 0.00351 0.00405 0.01052 Eigenvalues --- 0.03425 0.03869 0.04528 0.04971 0.05320 Eigenvalues --- 0.05415 0.05442 0.05464 0.05547 0.06754 Eigenvalues --- 0.11548 0.14057 0.15181 0.15803 0.15857 Eigenvalues --- 0.16008 0.16033 0.16098 0.16245 0.17073 Eigenvalues --- 0.18165 0.21954 0.23569 0.25719 0.28409 Eigenvalues --- 0.28730 0.30547 0.33744 0.34615 0.34780 Eigenvalues --- 0.34801 0.34811 0.34812 0.34817 0.34836 Eigenvalues --- 0.34873 0.35001 0.38912 0.44080 0.78960 RFO step: Lambda=-1.19174068D-04 EMin= 2.22515634D-03 Quartic linear search produced a step of 0.41729. Iteration 1 RMS(Cart)= 0.04638226 RMS(Int)= 0.00144048 Iteration 2 RMS(Cart)= 0.00203928 RMS(Int)= 0.00001056 Iteration 3 RMS(Cart)= 0.00000258 RMS(Int)= 0.00001031 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89264 0.00053 0.00063 -0.00042 0.00022 2.89286 R2 2.72503 0.00045 -0.00178 0.00010 -0.00167 2.72336 R3 2.06821 -0.00002 0.00045 0.00019 0.00063 2.06884 R4 2.07570 0.00008 0.00028 0.00012 0.00040 2.07610 R5 2.90135 -0.00012 -0.00014 -0.00049 -0.00063 2.90073 R6 2.89784 0.00068 -0.00031 0.00265 0.00234 2.90018 R7 2.08071 -0.00021 0.00005 -0.00027 -0.00022 2.08049 R8 2.06979 -0.00004 0.00014 -0.00028 -0.00014 2.06964 R9 2.07210 0.00016 -0.00044 0.00069 0.00025 2.07235 R10 2.07414 -0.00006 0.00011 -0.00027 -0.00015 2.07399 R11 2.07000 0.00018 -0.00016 0.00056 0.00040 2.07040 R12 2.07471 -0.00010 0.00010 -0.00030 -0.00020 2.07451 R13 2.06811 -0.00033 -0.00047 -0.00033 -0.00080 2.06731 R14 2.54851 0.00009 -0.00215 0.00322 0.00108 2.54958 R15 2.27066 -0.00161 -0.00097 -0.00110 -0.00206 2.26860 R16 2.09599 -0.00064 -0.00173 -0.00006 -0.00179 2.09420 A1 1.95059 0.00156 0.00369 -0.00594 -0.00226 1.94833 A2 1.93961 -0.00089 -0.00231 0.00015 -0.00217 1.93744 A3 1.93969 -0.00023 -0.00011 -0.00258 -0.00271 1.93698 A4 1.83145 -0.00002 0.00202 0.00805 0.01008 1.84154 A5 1.91455 -0.00078 -0.00336 -0.00093 -0.00430 1.91026 A6 1.88390 0.00034 0.00002 0.00204 0.00206 1.88596 A7 1.91887 -0.00047 0.00017 -0.00418 -0.00400 1.91486 A8 1.94060 0.00078 -0.00234 0.00450 0.00216 1.94277 A9 1.86955 -0.00009 0.00157 -0.00214 -0.00057 1.86898 A10 1.95560 -0.00045 0.00158 -0.00183 -0.00026 1.95534 A11 1.88911 0.00019 -0.00135 0.00148 0.00013 1.88924 A12 1.88705 0.00006 0.00039 0.00221 0.00260 1.88965 A13 1.93071 -0.00001 -0.00070 -0.00050 -0.00120 1.92951 A14 1.95017 0.00022 -0.00299 0.00337 0.00038 1.95055 A15 1.94145 -0.00040 0.00284 -0.00365 -0.00080 1.94064 A16 1.88128 -0.00009 0.00113 -0.00082 0.00030 1.88158 A17 1.87523 0.00019 -0.00075 0.00128 0.00053 1.87575 A18 1.88206 0.00009 0.00053 0.00034 0.00088 1.88293 A19 1.93567 -0.00034 0.00265 -0.00261 0.00004 1.93571 A20 1.93471 -0.00011 0.00106 -0.00165 -0.00059 1.93411 A21 1.93605 0.00075 -0.00250 0.00478 0.00229 1.93834 A22 1.88026 0.00012 -0.00009 -0.00035 -0.00045 1.87981 A23 1.88953 -0.00012 -0.00157 0.00106 -0.00050 1.88903 A24 1.88565 -0.00032 0.00041 -0.00130 -0.00089 1.88477 A25 2.04273 0.00153 0.00533 0.00011 0.00544 2.04816 A26 2.14746 -0.00025 -0.00338 0.00160 -0.00182 2.14564 A27 1.97475 -0.00012 0.00472 -0.00478 -0.00010 1.97465 A28 2.16082 0.00038 -0.00105 0.00299 0.00190 2.16272 D1 3.09421 -0.00004 -0.01392 0.01776 0.00384 3.09806 D2 -1.01297 -0.00041 -0.01343 0.01558 0.00215 -1.01082 D3 1.04530 0.00004 -0.01331 0.01946 0.00615 1.05145 D4 -1.14942 0.00035 -0.01054 0.02416 0.01362 -1.13581 D5 1.02658 -0.00002 -0.01005 0.02198 0.01193 1.03850 D6 3.08485 0.00043 -0.00992 0.02585 0.01592 3.10077 D7 0.94897 0.00003 -0.01215 0.02510 0.01295 0.96192 D8 3.12497 -0.00034 -0.01166 0.02292 0.01126 3.13623 D9 -1.09995 0.00011 -0.01154 0.02680 0.01526 -1.08469 D10 -1.58047 -0.00063 -0.05279 -0.05261 -0.10540 -1.68586 D11 2.59882 -0.00039 -0.05324 -0.05456 -0.10781 2.49101 D12 0.57901 -0.00041 -0.05276 -0.06073 -0.11348 0.46553 D13 -3.09673 0.00015 -0.01455 -0.00958 -0.02413 -3.12086 D14 -1.00066 0.00018 -0.01560 -0.00871 -0.02430 -1.02497 D15 1.10375 0.00017 -0.01499 -0.00849 -0.02348 1.08027 D16 1.01912 -0.00019 -0.01277 -0.01102 -0.02380 0.99533 D17 3.11519 -0.00016 -0.01382 -0.01015 -0.02397 3.09122 D18 -1.06358 -0.00017 -0.01322 -0.00993 -0.02315 -1.08673 D19 -1.06003 -0.00012 -0.01334 -0.01360 -0.02694 -1.08697 D20 1.03604 -0.00008 -0.01438 -0.01274 -0.02712 1.00892 D21 3.14045 -0.00009 -0.01378 -0.01251 -0.02629 3.11416 D22 3.07868 0.00034 -0.01626 0.00802 -0.00824 3.07043 D23 -1.11664 0.00019 -0.01397 0.00479 -0.00917 -1.12581 D24 0.97826 0.00021 -0.01440 0.00523 -0.00916 0.96909 D25 -1.04935 -0.00003 -0.01662 0.00457 -0.01205 -1.06140 D26 1.03852 -0.00018 -0.01432 0.00134 -0.01298 1.02554 D27 3.13342 -0.00016 -0.01475 0.00178 -0.01297 3.12045 D28 1.03102 -0.00003 -0.01708 0.00672 -0.01036 1.02066 D29 3.11889 -0.00018 -0.01478 0.00349 -0.01129 3.10760 D30 -1.06940 -0.00016 -0.01521 0.00393 -0.01128 -1.08068 D31 3.07737 -0.00036 0.00517 -0.01448 -0.00934 3.06803 D32 -0.08231 -0.00017 0.01557 -0.02607 -0.01048 -0.09278 D33 3.12158 0.00020 0.01164 -0.01291 -0.00129 3.12029 Item Value Threshold Converged? Maximum Force 0.001608 0.000450 NO RMS Force 0.000441 0.000300 NO Maximum Displacement 0.275516 0.001800 NO RMS Displacement 0.046233 0.001200 NO Predicted change in Energy=-1.002596D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.362319 0.161061 0.277821 2 6 0 -0.048211 0.283216 1.771097 3 6 0 1.416698 -0.098616 2.024998 4 1 0 1.650731 -0.036228 3.093088 5 1 0 1.633625 -1.121142 1.693319 6 1 0 2.100389 0.578928 1.497720 7 6 0 -0.376769 1.686997 2.297194 8 1 0 -0.217916 1.745964 3.379621 9 1 0 0.265400 2.441172 1.823943 10 1 0 -1.417806 1.951070 2.089127 11 1 0 -0.689318 -0.441162 2.296785 12 8 0 -1.745559 0.455039 0.000131 13 6 0 -2.593040 -0.589825 -0.101493 14 8 0 -3.776112 -0.457954 -0.256840 15 1 0 -2.082299 -1.571770 -0.046342 16 1 0 0.213987 0.886751 -0.305101 17 1 0 -0.120086 -0.843882 -0.094186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530835 0.000000 3 C 2.506982 1.534998 0.000000 4 H 3.466558 2.176261 1.095208 0.000000 5 H 2.762512 2.192451 1.096643 1.771069 0.000000 6 H 2.779873 2.186014 1.097507 1.767995 1.773799 7 C 2.531117 1.534708 2.545394 2.777357 3.505994 8 H 3.486249 2.180776 2.812374 2.598106 3.806851 9 H 2.825497 2.181265 2.795789 3.109242 3.818270 10 H 2.756631 2.181437 3.498533 3.791201 4.348146 11 H 2.132091 1.100950 2.150932 2.504776 2.494516 12 O 1.441141 2.459031 3.795588 4.619796 4.095133 13 C 2.384077 3.277949 4.565221 5.340544 4.622591 14 O 3.510417 4.308029 5.683413 6.391440 5.788626 15 H 2.462949 3.298723 4.324767 5.113651 4.127660 16 H 1.094784 2.177980 2.801218 3.803132 3.168705 17 H 1.098624 2.180549 2.721776 3.734543 2.519435 6 7 8 9 10 6 H 0.000000 7 C 2.829008 0.000000 8 H 3.205942 1.095609 0.000000 9 H 2.634684 1.097784 1.771170 0.000000 10 H 3.822333 1.093975 1.774028 1.773050 0.000000 11 H 3.075964 2.150988 2.485614 3.072933 2.509301 12 O 4.129096 2.944114 3.926975 3.363774 2.590258 13 C 5.094285 3.981139 4.818223 4.589654 3.554735 14 O 6.219877 4.762293 5.544534 5.391513 4.107136 15 H 4.950203 4.361256 5.120596 5.011323 4.172791 16 H 2.627438 2.785915 3.808144 2.636607 3.086721 17 H 3.080432 3.491408 4.334075 3.823532 3.776597 11 12 13 14 15 11 H 0.000000 12 O 2.682059 0.000000 13 C 3.065615 1.349182 0.000000 14 O 4.006192 2.241146 1.200492 0.000000 15 H 2.951087 2.055117 1.108203 2.038112 0.000000 16 H 3.057633 2.029621 3.178228 4.210873 3.374049 17 H 2.490572 2.082847 2.485980 3.679935 2.093416 16 17 16 H 0.000000 17 H 1.775156 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 -0.185353 -0.586821 0.633020 2 6 0 -1.224776 0.004391 -0.322766 3 6 0 -2.505651 -0.840532 -0.281751 4 1 0 -3.251903 -0.441518 -0.977004 5 1 0 -2.313344 -1.884039 -0.558765 6 1 0 -2.952760 -0.834803 0.720537 7 6 0 -1.498517 1.480730 -0.005251 8 1 0 -2.188112 1.916595 -0.736578 9 1 0 -1.953474 1.588303 0.988013 10 1 0 -0.572894 2.063694 -0.017824 11 1 0 -0.803127 -0.057879 -1.337865 12 8 0 1.056719 0.142398 0.584191 13 6 0 2.032260 -0.347291 -0.208789 14 8 0 3.077594 0.217076 -0.381844 15 1 0 1.774990 -1.325137 -0.662379 16 1 0 -0.524048 -0.519007 1.671885 17 1 0 0.002391 -1.644870 0.404417 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9398459 1.2638236 1.1559014 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 310.1419127476 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-13362/324306/Gau-24256.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.006548 -0.000043 -0.003323 Ang= 0.84 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) = -347.003442374 A.U. after 13 cycles NFock= 13 Conv=0.55D-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 -0.000191935 0.000231034 -0.000044332 2 6 -0.000395682 0.000105915 0.000231440 3 6 0.000124190 0.000231934 0.000205058 4 1 0.000107362 -0.000137967 0.000010750 5 1 0.000112091 -0.000017111 0.000005375 6 1 -0.000080572 0.000059821 -0.000054640 7 6 0.000054500 -0.000060098 -0.000023646 8 1 0.000168775 -0.000224211 0.000026092 9 1 -0.000022123 0.000002831 -0.000084499 10 1 0.000112944 0.000128904 0.000033785 11 1 0.000195573 0.000118992 -0.000131275 12 8 0.000170316 -0.001013040 0.000216349 13 6 -0.000719223 0.000471493 -0.001089387 14 8 -0.000073870 -0.000053871 0.000209159 15 1 0.000167860 0.000186981 0.000293044 16 1 0.000012213 -0.000002991 0.000039558 17 1 0.000257581 -0.000028615 0.000157168 ------------------------------------------------------------------- Cartesian Forces: Max 0.001089387 RMS 0.000280018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001742675 RMS 0.000293082 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 DE= -1.30D-04 DEPred=-1.00D-04 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 2.09D-01 DXNew= 2.1036D+00 6.2816D-01 Trust test= 1.29D+00 RLast= 2.09D-01 DXMaxT set to 1.25D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 0 Eigenvalues --- 0.00224 0.00237 0.00256 0.00389 0.01209 Eigenvalues --- 0.03304 0.03719 0.04495 0.04995 0.05322 Eigenvalues --- 0.05410 0.05443 0.05473 0.05560 0.06760 Eigenvalues --- 0.11441 0.14274 0.15215 0.15831 0.15856 Eigenvalues --- 0.16023 0.16033 0.16115 0.16223 0.17082 Eigenvalues --- 0.17955 0.22094 0.23460 0.25731 0.28421 Eigenvalues --- 0.28969 0.30380 0.33783 0.34624 0.34781 Eigenvalues --- 0.34798 0.34810 0.34815 0.34820 0.34839 Eigenvalues --- 0.34873 0.35039 0.38563 0.42408 0.79469 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 RFO step: Lambda=-1.66868545D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.36314 -0.36314 Iteration 1 RMS(Cart)= 0.03152076 RMS(Int)= 0.00053649 Iteration 2 RMS(Cart)= 0.00089999 RMS(Int)= 0.00000962 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89286 0.00031 0.00008 -0.00035 -0.00027 2.89259 R2 2.72336 0.00043 -0.00061 -0.00070 -0.00131 2.72206 R3 2.06884 -0.00002 0.00023 0.00048 0.00071 2.06955 R4 2.07610 0.00003 0.00015 0.00022 0.00036 2.07646 R5 2.90073 0.00024 -0.00023 0.00113 0.00091 2.90163 R6 2.90018 -0.00022 0.00085 -0.00242 -0.00157 2.89861 R7 2.08049 -0.00025 -0.00008 -0.00096 -0.00104 2.07945 R8 2.06964 0.00003 -0.00005 0.00015 0.00010 2.06975 R9 2.07235 0.00004 0.00009 -0.00015 -0.00006 2.07229 R10 2.07399 0.00001 -0.00006 0.00021 0.00015 2.07414 R11 2.07040 0.00004 0.00014 -0.00002 0.00013 2.07053 R12 2.07451 0.00003 -0.00007 0.00029 0.00022 2.07473 R13 2.06731 -0.00008 -0.00029 0.00040 0.00011 2.06742 R14 2.54958 -0.00003 0.00039 -0.00089 -0.00049 2.54909 R15 2.26860 0.00004 -0.00075 0.00122 0.00047 2.26908 R16 2.09420 -0.00008 -0.00065 0.00042 -0.00024 2.09397 A1 1.94833 0.00095 -0.00082 0.00309 0.00226 1.95059 A2 1.93744 -0.00033 -0.00079 -0.00263 -0.00342 1.93402 A3 1.93698 -0.00036 -0.00098 -0.00184 -0.00284 1.93414 A4 1.84154 -0.00032 0.00366 -0.00138 0.00229 1.84382 A5 1.91026 -0.00009 -0.00156 0.00447 0.00291 1.91316 A6 1.88596 0.00013 0.00075 -0.00173 -0.00099 1.88497 A7 1.91486 -0.00008 -0.00145 -0.00184 -0.00329 1.91157 A8 1.94277 0.00042 0.00078 0.00054 0.00132 1.94408 A9 1.86898 -0.00010 -0.00021 0.00233 0.00212 1.87109 A10 1.95534 -0.00045 -0.00009 -0.00161 -0.00170 1.95364 A11 1.88924 0.00015 0.00005 0.00010 0.00015 1.88939 A12 1.88965 0.00007 0.00095 0.00070 0.00164 1.89129 A13 1.92951 0.00021 -0.00043 0.00132 0.00089 1.93040 A14 1.95055 0.00013 0.00014 0.00023 0.00037 1.95092 A15 1.94064 -0.00022 -0.00029 -0.00005 -0.00034 1.94030 A16 1.88158 -0.00016 0.00011 -0.00075 -0.00064 1.88094 A17 1.87575 0.00002 0.00019 -0.00043 -0.00024 1.87552 A18 1.88293 0.00000 0.00032 -0.00042 -0.00010 1.88283 A19 1.93571 -0.00040 0.00001 -0.00118 -0.00116 1.93454 A20 1.93411 -0.00005 -0.00022 -0.00015 -0.00037 1.93374 A21 1.93834 0.00030 0.00083 0.00037 0.00120 1.93954 A22 1.87981 0.00016 -0.00016 0.00015 -0.00002 1.87979 A23 1.88903 0.00010 -0.00018 0.00061 0.00043 1.88945 A24 1.88477 -0.00010 -0.00032 0.00025 -0.00007 1.88470 A25 2.04816 0.00174 0.00197 0.01087 0.01285 2.06101 A26 2.14564 0.00027 -0.00066 0.00116 0.00045 2.14610 A27 1.97465 -0.00041 -0.00004 -0.00108 -0.00116 1.97349 A28 2.16272 0.00015 0.00069 0.00024 0.00088 2.16360 D1 3.09806 0.00024 0.00140 0.00319 0.00459 3.10265 D2 -1.01082 -0.00010 0.00078 0.00018 0.00096 -1.00986 D3 1.05145 0.00016 0.00223 0.00274 0.00498 1.05643 D4 -1.13581 0.00024 0.00494 0.00174 0.00668 -1.12913 D5 1.03850 -0.00010 0.00433 -0.00127 0.00305 1.04155 D6 3.10077 0.00016 0.00578 0.00129 0.00706 3.10784 D7 0.96192 -0.00006 0.00470 -0.00343 0.00128 0.96320 D8 3.13623 -0.00040 0.00409 -0.00644 -0.00235 3.13388 D9 -1.08469 -0.00014 0.00554 -0.00388 0.00167 -1.08302 D10 -1.68586 -0.00024 -0.03827 -0.04009 -0.07837 -1.76423 D11 2.49101 -0.00018 -0.03915 -0.03777 -0.07692 2.41409 D12 0.46553 -0.00011 -0.04121 -0.03718 -0.07839 0.38715 D13 -3.12086 0.00010 -0.00876 0.00710 -0.00166 -3.12251 D14 -1.02497 0.00013 -0.00883 0.00721 -0.00161 -1.02658 D15 1.08027 0.00008 -0.00853 0.00680 -0.00172 1.07855 D16 0.99533 -0.00006 -0.00864 0.00889 0.00025 0.99557 D17 3.09122 -0.00003 -0.00871 0.00900 0.00029 3.09151 D18 -1.08673 -0.00009 -0.00841 0.00859 0.00018 -1.08655 D19 -1.08697 0.00002 -0.00978 0.00894 -0.00084 -1.08781 D20 1.00892 0.00005 -0.00985 0.00905 -0.00080 1.00812 D21 3.11416 0.00000 -0.00955 0.00864 -0.00091 3.11325 D22 3.07043 0.00017 -0.00299 0.00971 0.00672 3.07715 D23 -1.12581 0.00008 -0.00333 0.00902 0.00569 -1.12012 D24 0.96909 0.00011 -0.00333 0.00948 0.00616 0.97525 D25 -1.06140 0.00005 -0.00438 0.00653 0.00216 -1.05924 D26 1.02554 -0.00005 -0.00471 0.00584 0.00113 1.02668 D27 3.12045 -0.00001 -0.00471 0.00631 0.00160 3.12204 D28 1.02066 0.00001 -0.00376 0.00613 0.00237 1.02303 D29 3.10760 -0.00009 -0.00410 0.00545 0.00135 3.10894 D30 -1.08068 -0.00005 -0.00410 0.00591 0.00181 -1.07888 D31 3.06803 -0.00008 -0.00339 0.01568 0.01229 3.08032 D32 -0.09278 0.00019 -0.00381 0.03322 0.02941 -0.06338 D33 3.12029 0.00030 -0.00047 0.01943 0.01896 3.13926 Item Value Threshold Converged? Maximum Force 0.001743 0.000450 NO RMS Force 0.000293 0.000300 YES Maximum Displacement 0.140535 0.001800 NO RMS Displacement 0.031482 0.001200 NO Predicted change in Energy=-4.372499D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.376671 0.148405 0.301342 2 6 0 -0.045135 0.285418 1.789405 3 6 0 1.424991 -0.090376 2.024350 4 1 0 1.676341 -0.017029 3.087855 5 1 0 1.639804 -1.115535 1.699606 6 1 0 2.098393 0.583743 1.479567 7 6 0 -0.366415 1.693220 2.306760 8 1 0 -0.187591 1.762317 3.385534 9 1 0 0.266625 2.443221 1.814679 10 1 0 -1.411264 1.954863 2.115080 11 1 0 -0.675945 -0.435331 2.331140 12 8 0 -1.761552 0.440561 0.033675 13 6 0 -2.606557 -0.595878 -0.143378 14 8 0 -3.787318 -0.455029 -0.309954 15 1 0 -2.097587 -1.579887 -0.120710 16 1 0 0.197041 0.867478 -0.292931 17 1 0 -0.135764 -0.860540 -0.061139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530693 0.000000 3 C 2.504348 1.535477 0.000000 4 H 3.465094 2.177366 1.095262 0.000000 5 H 2.760228 2.193115 1.096610 1.770674 0.000000 6 H 2.775550 2.186255 1.097586 1.767949 1.773772 7 C 2.531454 1.533878 2.543641 2.776312 3.504662 8 H 3.486073 2.179255 2.808152 2.594017 3.803125 9 H 2.823154 2.180354 2.793723 3.108231 3.816229 10 H 2.761036 2.181609 3.497939 3.790507 4.348446 11 H 2.133164 1.100398 2.151057 2.506161 2.494836 12 O 1.440450 2.460233 3.794567 4.621310 4.094629 13 C 2.392514 3.327644 4.605209 5.396215 4.658134 14 O 3.517148 4.354252 5.722772 6.448916 5.824797 15 H 2.475212 3.367561 4.385029 5.194222 4.182973 16 H 1.095158 2.175676 2.791977 3.794785 3.159764 17 H 1.098817 2.178520 2.716316 3.729799 2.513541 6 7 8 9 10 6 H 0.000000 7 C 2.826741 0.000000 8 H 3.201167 1.095677 0.000000 9 H 2.631602 1.097900 1.771307 0.000000 10 H 3.821196 1.094032 1.774402 1.773146 0.000000 11 H 3.075815 2.151077 2.485939 3.072658 2.510060 12 O 4.124353 2.946604 3.931839 3.360971 2.597703 13 C 5.114881 4.032540 4.885253 4.617931 3.610490 14 O 6.238833 4.812977 5.615273 5.417414 4.163413 15 H 4.984820 4.427505 5.206934 5.051795 4.238427 16 H 2.614842 2.785269 3.805231 2.632457 3.093149 17 H 3.074279 3.490249 4.331469 3.820399 3.780122 11 12 13 14 15 11 H 0.000000 12 O 2.687763 0.000000 13 C 3.142654 1.348920 0.000000 14 O 4.081226 2.241404 1.200743 0.000000 15 H 3.056574 2.054012 1.108079 2.038703 0.000000 16 H 3.056985 2.031014 3.166060 4.198146 3.359252 17 H 2.489095 2.084476 2.486287 3.682417 2.090396 16 17 16 H 0.000000 17 H 1.774974 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 -0.181044 -0.577966 0.608374 2 6 0 -1.242989 0.003853 -0.327991 3 6 0 -2.514759 -0.853648 -0.257383 4 1 0 -3.280723 -0.463700 -0.936234 5 1 0 -2.318883 -1.895755 -0.537023 6 1 0 -2.939302 -0.850469 0.754768 7 6 0 -1.526293 1.476559 -0.006029 8 1 0 -2.238496 1.902031 -0.721745 9 1 0 -1.959452 1.579819 0.997512 10 1 0 -0.608746 2.071377 -0.040761 11 1 0 -0.842945 -0.056532 -1.351316 12 8 0 1.053240 0.161565 0.541035 13 6 0 2.062655 -0.352801 -0.191149 14 8 0 3.105895 0.217962 -0.357472 15 1 0 1.827454 -1.348963 -0.615625 16 1 0 -0.506282 -0.515283 1.652243 17 1 0 0.008868 -1.634730 0.374750 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0532037 1.2479010 1.1374241 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 309.6065384914 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= 3.97D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/324306/Gau-24256.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003340 -0.000249 -0.001961 Ang= 0.44 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) = -347.003482519 A.U. after 12 cycles NFock= 12 Conv=0.80D-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 0.000042418 -0.000273033 -0.000374530 2 6 -0.000202853 -0.000079188 0.000074705 3 6 0.000120459 0.000196724 0.000205810 4 1 -0.000001150 -0.000094139 -0.000007552 5 1 0.000089992 -0.000045712 -0.000031397 6 1 -0.000090120 0.000028726 -0.000027306 7 6 -0.000041505 0.000240562 0.000095723 8 1 0.000087098 -0.000117687 -0.000001253 9 1 -0.000075857 -0.000005019 -0.000033116 10 1 0.000120465 0.000057804 0.000022266 11 1 -0.000060591 0.000016658 -0.000107343 12 8 -0.000212745 -0.000031887 -0.000179185 13 6 -0.000506627 0.000109991 0.001095228 14 8 0.000648968 0.000027929 -0.000341117 15 1 0.000259497 0.000058130 -0.000398365 16 1 -0.000025766 -0.000039768 -0.000017891 17 1 -0.000151684 -0.000050092 0.000025322 ------------------------------------------------------------------- Cartesian Forces: Max 0.001095228 RMS 0.000237180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000746498 RMS 0.000169592 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 Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 DE= -4.01D-05 DEPred=-4.37D-05 R= 9.18D-01 TightC=F SS= 1.41D+00 RLast= 1.42D-01 DXNew= 2.1036D+00 4.2560D-01 Trust test= 9.18D-01 RLast= 1.42D-01 DXMaxT set to 1.25D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 0 Eigenvalues --- 0.00156 0.00239 0.00245 0.00389 0.01229 Eigenvalues --- 0.03397 0.04480 0.04794 0.05042 0.05328 Eigenvalues --- 0.05418 0.05462 0.05486 0.05562 0.06733 Eigenvalues --- 0.11481 0.14248 0.15481 0.15838 0.15907 Eigenvalues --- 0.16016 0.16052 0.16115 0.16300 0.17047 Eigenvalues --- 0.17639 0.22712 0.22986 0.25727 0.28418 Eigenvalues --- 0.28976 0.30246 0.33829 0.34640 0.34782 Eigenvalues --- 0.34783 0.34811 0.34816 0.34817 0.34837 Eigenvalues --- 0.34872 0.35022 0.38114 0.43950 0.78979 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 RFO step: Lambda=-5.64244896D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.77537 0.48018 -0.25555 Iteration 1 RMS(Cart)= 0.01103129 RMS(Int)= 0.00008398 Iteration 2 RMS(Cart)= 0.00011971 RMS(Int)= 0.00000139 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89259 0.00019 0.00012 0.00063 0.00074 2.89333 R2 2.72206 -0.00018 -0.00013 -0.00028 -0.00042 2.72164 R3 2.06955 -0.00003 0.00000 0.00007 0.00008 2.06963 R4 2.07646 0.00001 0.00002 -0.00006 -0.00004 2.07642 R5 2.90163 0.00011 -0.00036 0.00080 0.00043 2.90206 R6 2.89861 0.00017 0.00095 -0.00056 0.00039 2.89900 R7 2.07945 -0.00003 0.00018 -0.00025 -0.00007 2.07938 R8 2.06975 -0.00001 -0.00006 0.00003 -0.00003 2.06972 R9 2.07229 0.00007 0.00008 0.00005 0.00012 2.07242 R10 2.07414 -0.00003 -0.00007 0.00001 -0.00006 2.07408 R11 2.07053 0.00000 0.00007 -0.00008 0.00000 2.07052 R12 2.07473 -0.00003 -0.00010 0.00005 -0.00005 2.07468 R13 2.06742 -0.00011 -0.00023 -0.00021 -0.00044 2.06699 R14 2.54909 -0.00045 0.00039 -0.00047 -0.00008 2.54901 R15 2.26908 -0.00059 -0.00063 -0.00021 -0.00084 2.26823 R16 2.09397 0.00006 -0.00041 0.00051 0.00010 2.09407 A1 1.95059 -0.00018 -0.00109 -0.00099 -0.00208 1.94851 A2 1.93402 0.00006 0.00021 0.00068 0.00089 1.93491 A3 1.93414 0.00008 -0.00005 -0.00033 -0.00039 1.93375 A4 1.84382 0.00007 0.00206 0.00019 0.00226 1.84608 A5 1.91316 -0.00004 -0.00175 0.00047 -0.00129 1.91188 A6 1.88497 0.00000 0.00075 0.00005 0.00080 1.88577 A7 1.91157 0.00007 -0.00028 0.00070 0.00042 1.91199 A8 1.94408 0.00022 0.00026 0.00093 0.00119 1.94527 A9 1.87109 -0.00015 -0.00062 -0.00064 -0.00127 1.86983 A10 1.95364 -0.00030 0.00032 -0.00193 -0.00162 1.95202 A11 1.88939 0.00011 0.00000 0.00120 0.00120 1.89058 A12 1.89129 0.00005 0.00030 -0.00020 0.00009 1.89138 A13 1.93040 0.00005 -0.00051 0.00096 0.00045 1.93086 A14 1.95092 0.00011 0.00001 0.00029 0.00031 1.95123 A15 1.94030 -0.00016 -0.00013 -0.00067 -0.00080 1.93950 A16 1.88094 -0.00007 0.00022 -0.00050 -0.00028 1.88067 A17 1.87552 0.00006 0.00019 0.00024 0.00043 1.87594 A18 1.88283 0.00000 0.00025 -0.00035 -0.00011 1.88273 A19 1.93454 -0.00021 0.00027 -0.00156 -0.00129 1.93325 A20 1.93374 0.00002 -0.00007 0.00020 0.00014 1.93388 A21 1.93954 0.00015 0.00032 0.00017 0.00049 1.94002 A22 1.87979 0.00008 -0.00011 0.00045 0.00034 1.88013 A23 1.88945 0.00005 -0.00022 0.00076 0.00054 1.88999 A24 1.88470 -0.00008 -0.00021 0.00004 -0.00017 1.88452 A25 2.06101 -0.00075 -0.00150 -0.00023 -0.00173 2.05928 A26 2.14610 0.00002 -0.00057 0.00020 -0.00036 2.14573 A27 1.97349 -0.00021 0.00024 -0.00089 -0.00065 1.97283 A28 2.16360 0.00019 0.00029 0.00068 0.00097 2.16457 D1 3.10265 0.00005 -0.00005 0.00305 0.00300 3.10565 D2 -1.00986 -0.00013 0.00033 0.00173 0.00206 -1.00779 D3 1.05643 -0.00004 0.00045 0.00161 0.00207 1.05850 D4 -1.12913 0.00007 0.00198 0.00310 0.00507 -1.12405 D5 1.04155 -0.00011 0.00236 0.00177 0.00413 1.04569 D6 3.10784 -0.00002 0.00248 0.00166 0.00414 3.11198 D7 0.96320 0.00017 0.00302 0.00338 0.00641 0.96961 D8 3.13388 -0.00001 0.00340 0.00206 0.00546 3.13934 D9 -1.08302 0.00008 0.00352 0.00195 0.00547 -1.07755 D10 -1.76423 -0.00005 -0.00933 -0.01604 -0.02537 -1.78961 D11 2.41409 -0.00007 -0.01027 -0.01643 -0.02670 2.38739 D12 0.38715 -0.00009 -0.01139 -0.01682 -0.02821 0.35894 D13 -3.12251 0.00009 -0.00579 0.01315 0.00736 -3.11515 D14 -1.02658 0.00010 -0.00585 0.01337 0.00753 -1.01905 D15 1.07855 0.00008 -0.00561 0.01266 0.00705 1.08560 D16 0.99557 -0.00004 -0.00614 0.01280 0.00666 1.00224 D17 3.09151 -0.00002 -0.00619 0.01302 0.00683 3.09834 D18 -1.08655 -0.00005 -0.00596 0.01231 0.00635 -1.08020 D19 -1.08781 0.00002 -0.00669 0.01344 0.00675 -1.08107 D20 1.00812 0.00003 -0.00675 0.01366 0.00691 1.01503 D21 3.11325 0.00000 -0.00652 0.01295 0.00643 3.11968 D22 3.07715 0.00002 -0.00362 0.00997 0.00635 3.08350 D23 -1.12012 -0.00001 -0.00362 0.00964 0.00602 -1.11409 D24 0.97525 -0.00001 -0.00372 0.00994 0.00622 0.98147 D25 -1.05924 0.00005 -0.00356 0.01015 0.00659 -1.05266 D26 1.02668 0.00002 -0.00357 0.00983 0.00626 1.03293 D27 3.12204 0.00003 -0.00367 0.01013 0.00645 3.12849 D28 1.02303 0.00004 -0.00318 0.01033 0.00715 1.03018 D29 3.10894 0.00001 -0.00319 0.01001 0.00682 3.11577 D30 -1.07888 0.00002 -0.00329 0.01031 0.00702 -1.07186 D31 3.08032 0.00024 -0.00515 0.00857 0.00342 3.08375 D32 -0.06338 -0.00024 -0.00928 0.00453 -0.00475 -0.06813 D33 3.13926 -0.00053 -0.00459 -0.00449 -0.00908 3.13017 Item Value Threshold Converged? Maximum Force 0.000746 0.000450 NO RMS Force 0.000170 0.000300 YES Maximum Displacement 0.061937 0.001800 NO RMS Displacement 0.011030 0.001200 NO Predicted change in Energy=-1.278518D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.381687 0.143489 0.307343 2 6 0 -0.044723 0.286410 1.794035 3 6 0 1.426531 -0.087902 2.025759 4 1 0 1.679754 -0.017576 3.089007 5 1 0 1.642822 -1.111695 1.697483 6 1 0 2.097393 0.589145 1.481537 7 6 0 -0.362852 1.696204 2.308513 8 1 0 -0.173234 1.768815 3.385210 9 1 0 0.264541 2.444940 1.807416 10 1 0 -1.409524 1.956162 2.126026 11 1 0 -0.674555 -0.432167 2.339708 12 8 0 -1.766932 0.438495 0.045947 13 6 0 -2.608316 -0.597106 -0.151720 14 8 0 -3.788602 -0.456459 -0.318616 15 1 0 -2.094562 -1.578948 -0.153486 16 1 0 0.193014 0.856648 -0.293142 17 1 0 -0.147676 -0.868835 -0.050137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531086 0.000000 3 C 2.505224 1.535706 0.000000 4 H 3.465997 2.177884 1.095246 0.000000 5 H 2.758009 2.193588 1.096677 1.770537 0.000000 6 H 2.779061 2.185856 1.097555 1.768189 1.773731 7 C 2.532975 1.534084 2.542612 2.778211 3.504339 8 H 3.486890 2.178503 2.802633 2.590848 3.800503 9 H 2.822146 2.180613 2.795207 3.115973 3.815940 10 H 2.765834 2.181965 3.497350 3.790332 4.348818 11 H 2.132524 1.100363 2.152125 2.505216 2.498890 12 O 1.440229 2.458647 3.794068 4.620374 4.093542 13 C 2.391045 3.337450 4.613100 5.406081 4.664389 14 O 3.515513 4.362543 5.729707 6.458129 5.830468 15 H 2.472467 3.387364 4.401184 5.215084 4.196719 16 H 1.095198 2.176695 2.791244 3.796524 3.152603 17 H 1.098796 2.178569 2.719803 3.730733 2.513770 6 7 8 9 10 6 H 0.000000 7 C 2.821751 0.000000 8 H 3.189254 1.095674 0.000000 9 H 2.628597 1.097873 1.771503 0.000000 10 H 3.818713 1.093801 1.774558 1.772826 0.000000 11 H 3.076236 2.151300 2.487713 3.072942 2.507978 12 O 4.125121 2.944907 3.931959 3.354918 2.599574 13 C 5.120392 4.044024 4.902762 4.620126 3.625522 14 O 6.243299 4.824057 5.633920 5.419049 4.178161 15 H 4.994638 4.448245 5.236543 5.059859 4.261743 16 H 2.616812 2.789705 3.807422 2.634413 3.103133 17 H 3.084164 3.491269 4.331219 3.821194 3.782665 11 12 13 14 15 11 H 0.000000 12 O 2.685643 0.000000 13 C 3.158140 1.348877 0.000000 14 O 4.094456 2.240758 1.200297 0.000000 15 H 3.089910 2.053580 1.108134 2.038878 0.000000 16 H 3.057061 2.032541 3.159248 4.192632 3.344344 17 H 2.485888 2.083346 2.477681 3.674027 2.074923 16 17 16 H 0.000000 17 H 1.775503 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 -0.177903 -0.576657 0.601977 2 6 0 -1.246511 0.003071 -0.328732 3 6 0 -2.516360 -0.857145 -0.251894 4 1 0 -3.284246 -0.473253 -0.931997 5 1 0 -2.318585 -1.900538 -0.525602 6 1 0 -2.939020 -0.848928 0.760982 7 6 0 -1.533722 1.474912 -0.005298 8 1 0 -2.255803 1.894753 -0.714407 9 1 0 -1.956834 1.577275 1.002582 10 1 0 -0.620038 2.074542 -0.050325 11 1 0 -0.850298 -0.055814 -1.353596 12 8 0 1.051579 0.169883 0.529115 13 6 0 2.068714 -0.353779 -0.185506 14 8 0 3.110668 0.217933 -0.353406 15 1 0 1.842964 -1.361804 -0.586607 16 1 0 -0.499013 -0.520093 1.647515 17 1 0 0.017588 -1.631070 0.362499 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0811928 1.2451799 1.1338002 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 309.5371822808 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= 3.98D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/324306/Gau-24256.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001149 -0.000125 -0.000655 Ang= 0.15 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) = -347.003494463 A.U. after 11 cycles NFock= 11 Conv=0.68D-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 0.000069527 -0.000068268 0.000005884 2 6 -0.000041708 -0.000036857 -0.000055257 3 6 -0.000010072 0.000056595 0.000053404 4 1 -0.000026968 -0.000037855 -0.000010933 5 1 0.000072770 -0.000034636 -0.000013318 6 1 -0.000043416 0.000012507 -0.000010864 7 6 0.000020223 0.000051720 0.000006630 8 1 0.000035135 -0.000037142 0.000001749 9 1 -0.000032340 -0.000008577 -0.000008885 10 1 -0.000016840 0.000070840 0.000005254 11 1 0.000018651 0.000012633 -0.000036513 12 8 0.000003017 -0.000208182 0.000045092 13 6 -0.000043867 0.000244013 0.000090904 14 8 -0.000134960 -0.000051907 -0.000072472 15 1 0.000070184 0.000016164 -0.000011920 16 1 -0.000017937 0.000008662 -0.000003885 17 1 0.000078602 0.000010289 0.000015130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244013 RMS 0.000062715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000254243 RMS 0.000057008 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 DE= -1.19D-05 DEPred=-1.28D-05 R= 9.34D-01 TightC=F SS= 1.41D+00 RLast= 5.74D-02 DXNew= 2.1036D+00 1.7209D-01 Trust test= 9.34D-01 RLast= 5.74D-02 DXMaxT set to 1.25D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 0 Eigenvalues --- 0.00165 0.00238 0.00241 0.00387 0.01252 Eigenvalues --- 0.03394 0.04484 0.04908 0.05077 0.05340 Eigenvalues --- 0.05405 0.05466 0.05472 0.05575 0.06711 Eigenvalues --- 0.11462 0.14312 0.14975 0.15828 0.15894 Eigenvalues --- 0.15968 0.16044 0.16122 0.16428 0.17062 Eigenvalues --- 0.17567 0.22891 0.23258 0.26236 0.28406 Eigenvalues --- 0.29040 0.30641 0.33789 0.34686 0.34769 Eigenvalues --- 0.34782 0.34812 0.34813 0.34821 0.34860 Eigenvalues --- 0.34888 0.35051 0.38028 0.44466 0.80939 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 RFO step: Lambda=-5.72541484D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.30102 -0.14909 -0.21560 0.06367 Iteration 1 RMS(Cart)= 0.00557280 RMS(Int)= 0.00001788 Iteration 2 RMS(Cart)= 0.00003183 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89333 -0.00006 0.00017 -0.00053 -0.00036 2.89298 R2 2.72164 0.00009 -0.00022 0.00021 -0.00001 2.72163 R3 2.06963 0.00000 0.00009 0.00003 0.00012 2.06975 R4 2.07642 0.00000 0.00002 0.00000 0.00002 2.07644 R5 2.90206 -0.00001 0.00031 -0.00029 0.00002 2.90208 R6 2.89900 0.00007 -0.00027 0.00056 0.00029 2.89929 R7 2.07938 -0.00004 -0.00016 0.00001 -0.00016 2.07922 R8 2.06972 -0.00002 0.00002 -0.00009 -0.00007 2.06964 R9 2.07242 0.00005 0.00001 0.00017 0.00018 2.07260 R10 2.07408 -0.00002 0.00001 -0.00006 -0.00004 2.07403 R11 2.07052 0.00000 -0.00001 0.00003 0.00002 2.07054 R12 2.07468 -0.00002 0.00003 -0.00009 -0.00006 2.07462 R13 2.06699 0.00003 -0.00006 0.00013 0.00007 2.06705 R14 2.54901 -0.00010 -0.00017 -0.00019 -0.00036 2.54865 R15 2.26823 0.00014 -0.00005 0.00014 0.00009 2.26832 R16 2.09407 0.00002 0.00011 0.00000 0.00011 2.09418 A1 1.94851 -0.00008 -0.00014 -0.00090 -0.00104 1.94747 A2 1.93491 0.00002 -0.00011 0.00005 -0.00006 1.93485 A3 1.93375 -0.00001 -0.00038 0.00020 -0.00017 1.93357 A4 1.84608 0.00000 0.00038 0.00022 0.00060 1.84668 A5 1.91188 0.00010 0.00033 0.00042 0.00074 1.91262 A6 1.88577 -0.00001 -0.00004 0.00004 0.00000 1.88576 A7 1.91199 0.00004 -0.00012 0.00015 0.00003 1.91201 A8 1.94527 0.00004 0.00042 0.00001 0.00043 1.94570 A9 1.86983 -0.00004 -0.00002 -0.00027 -0.00029 1.86954 A10 1.95202 -0.00009 -0.00073 -0.00009 -0.00082 1.95120 A11 1.89058 0.00002 0.00038 -0.00012 0.00026 1.89084 A12 1.89138 0.00003 0.00011 0.00031 0.00042 1.89180 A13 1.93086 -0.00002 0.00035 -0.00057 -0.00022 1.93063 A14 1.95123 0.00010 0.00013 0.00073 0.00086 1.95208 A15 1.93950 -0.00007 -0.00024 -0.00035 -0.00060 1.93891 A16 1.88067 -0.00003 -0.00020 -0.00003 -0.00023 1.88044 A17 1.87594 0.00004 0.00006 0.00021 0.00027 1.87622 A18 1.88273 -0.00001 -0.00010 0.00001 -0.00009 1.88264 A19 1.93325 -0.00008 -0.00057 -0.00003 -0.00060 1.93265 A20 1.93388 -0.00001 0.00002 -0.00016 -0.00014 1.93374 A21 1.94002 0.00011 0.00018 0.00070 0.00089 1.94091 A22 1.88013 0.00003 0.00013 -0.00014 -0.00001 1.88012 A23 1.88999 0.00000 0.00026 -0.00004 0.00022 1.89021 A24 1.88452 -0.00005 -0.00001 -0.00035 -0.00036 1.88417 A25 2.05928 0.00025 0.00109 0.00060 0.00169 2.06097 A26 2.14573 0.00015 0.00007 0.00049 0.00056 2.14630 A27 1.97283 -0.00015 -0.00037 -0.00038 -0.00075 1.97209 A28 2.16457 -0.00001 0.00031 -0.00012 0.00018 2.16475 D1 3.10565 0.00006 0.00136 -0.00026 0.00110 3.10675 D2 -1.00779 0.00000 0.00063 -0.00026 0.00037 -1.00743 D3 1.05850 0.00004 0.00099 -0.00005 0.00094 1.05944 D4 -1.12405 0.00001 0.00168 -0.00052 0.00115 -1.12290 D5 1.04569 -0.00004 0.00095 -0.00053 0.00042 1.04611 D6 3.11198 -0.00001 0.00131 -0.00031 0.00099 3.11297 D7 0.96961 0.00000 0.00130 -0.00030 0.00099 0.97060 D8 3.13934 -0.00005 0.00057 -0.00031 0.00026 3.13960 D9 -1.07755 -0.00002 0.00093 -0.00010 0.00083 -1.07672 D10 -1.78961 -0.00002 -0.01283 -0.00122 -0.01406 -1.80366 D11 2.38739 0.00001 -0.01286 -0.00092 -0.01378 2.37361 D12 0.35894 -0.00002 -0.01318 -0.00128 -0.01446 0.34448 D13 -3.11515 0.00002 0.00350 0.00170 0.00520 -3.10996 D14 -1.01905 0.00003 0.00357 0.00176 0.00533 -1.01373 D15 1.08560 0.00003 0.00335 0.00203 0.00538 1.09098 D16 1.00224 0.00000 0.00356 0.00164 0.00520 1.00743 D17 3.09834 0.00001 0.00363 0.00170 0.00533 3.10366 D18 -1.08020 0.00001 0.00341 0.00197 0.00539 -1.07481 D19 -1.08107 0.00000 0.00362 0.00139 0.00501 -1.07605 D20 1.01503 0.00001 0.00369 0.00145 0.00514 1.02017 D21 3.11968 0.00001 0.00347 0.00173 0.00520 3.12488 D22 3.08350 0.00002 0.00346 0.00004 0.00350 3.08700 D23 -1.11409 -0.00001 0.00326 -0.00026 0.00300 -1.11109 D24 0.98147 0.00000 0.00339 -0.00035 0.00304 0.98451 D25 -1.05266 0.00003 0.00308 0.00017 0.00325 -1.04941 D26 1.03293 0.00001 0.00288 -0.00013 0.00275 1.03568 D27 3.12849 0.00001 0.00301 -0.00022 0.00279 3.13128 D28 1.03018 0.00002 0.00317 0.00017 0.00334 1.03352 D29 3.11577 -0.00001 0.00298 -0.00014 0.00284 3.11861 D30 -1.07186 0.00000 0.00311 -0.00022 0.00288 -1.06898 D31 3.08375 0.00005 0.00349 -0.00001 0.00349 3.08723 D32 -0.06813 0.00001 0.00370 -0.00046 0.00325 -0.06489 D33 3.13017 -0.00005 0.00023 -0.00050 -0.00027 3.12990 Item Value Threshold Converged? Maximum Force 0.000254 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.025664 0.001800 NO RMS Displacement 0.005572 0.001200 NO Predicted change in Energy=-1.228448D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.383813 0.140377 0.310943 2 6 0 -0.044222 0.286515 1.796530 3 6 0 1.427678 -0.086477 2.026333 4 1 0 1.681169 -0.018851 3.089654 5 1 0 1.646115 -1.108951 1.695057 6 1 0 2.096788 0.593497 1.483653 7 6 0 -0.361059 1.697456 2.309114 8 1 0 -0.165802 1.772339 3.384657 9 1 0 0.263466 2.445311 1.803210 10 1 0 -1.408670 1.957038 2.131323 11 1 0 -0.672831 -0.431224 2.344537 12 8 0 -1.769574 0.435747 0.052745 13 6 0 -2.610584 -0.597503 -0.157159 14 8 0 -3.790484 -0.455560 -0.326006 15 1 0 -2.096313 -1.579095 -0.167067 16 1 0 0.190293 0.851902 -0.292163 17 1 0 -0.150765 -0.872901 -0.044480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530897 0.000000 3 C 2.505100 1.535715 0.000000 4 H 3.465651 2.177703 1.095209 0.000000 5 H 2.756302 2.194279 1.096773 1.770437 0.000000 6 H 2.780998 2.185419 1.097532 1.768318 1.773732 7 C 2.533318 1.534236 2.542038 2.779505 3.504530 8 H 3.486911 2.178211 2.799896 2.589728 3.799950 9 H 2.821091 2.180623 2.795555 3.120403 3.815258 10 H 2.768460 2.182762 3.497405 3.790731 4.349980 11 H 2.132080 1.100278 2.152264 2.503311 2.501730 12 O 1.440223 2.457620 3.793440 4.619210 4.092702 13 C 2.392090 3.344339 4.619127 5.412557 4.670307 14 O 3.516568 4.369246 5.735759 6.465016 5.836799 15 H 2.473405 3.398131 4.411057 5.225894 4.206461 16 H 1.095264 2.176533 2.790538 3.797052 3.148556 17 H 1.098804 2.178283 2.719965 3.729367 2.512068 6 7 8 9 10 6 H 0.000000 7 C 2.818000 0.000000 8 H 3.181634 1.095685 0.000000 9 H 2.625339 1.097843 1.771479 0.000000 10 H 3.816668 1.093838 1.774734 1.772599 0.000000 11 H 3.076031 2.151682 2.488899 3.073133 2.508130 12 O 4.125669 2.943981 3.931946 3.351974 2.600974 13 C 5.125436 4.050889 4.913000 4.621896 3.634202 14 O 6.247829 4.831179 5.645430 5.420620 4.187139 15 H 5.002713 4.458516 5.251069 5.064227 4.273135 16 H 2.618209 2.790267 3.806969 2.633419 3.106653 17 H 3.088205 3.491470 4.330878 3.820482 3.784838 11 12 13 14 15 11 H 0.000000 12 O 2.684547 0.000000 13 C 3.168756 1.348689 0.000000 14 O 4.105137 2.240972 1.200342 0.000000 15 H 3.106777 2.052964 1.108194 2.039070 0.000000 16 H 3.056728 2.033034 3.156566 4.190130 3.339755 17 H 2.484962 2.083880 2.477751 3.674369 2.073378 16 17 16 H 0.000000 17 H 1.775560 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 -0.177155 -0.576281 0.597923 2 6 0 -1.248964 0.002676 -0.329267 3 6 0 -2.518008 -0.858380 -0.248453 4 1 0 -3.286234 -0.477933 -0.930047 5 1 0 -2.320196 -1.903075 -0.517511 6 1 0 -2.940050 -0.845685 0.764610 7 6 0 -1.537363 1.474186 -0.004668 8 1 0 -2.264709 1.891599 -0.709834 9 1 0 -1.954966 1.575877 1.005542 10 1 0 -0.625654 2.076473 -0.054854 11 1 0 -0.855655 -0.055891 -1.355177 12 8 0 1.050496 0.172879 0.521268 13 6 0 2.073048 -0.354184 -0.182687 14 8 0 3.114921 0.218119 -0.349397 15 1 0 1.851448 -1.366179 -0.576201 16 1 0 -0.495561 -0.520993 1.644423 17 1 0 0.018884 -1.630271 0.356999 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1007992 1.2429865 1.1311749 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 309.4714576967 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= 3.98D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/324306/Gau-24256.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000485 -0.000034 -0.000259 Ang= 0.06 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) = -347.003495928 A.U. after 10 cycles NFock= 10 Conv=0.59D-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 0.000003572 -0.000009120 0.000016777 2 6 -0.000002132 -0.000028463 -0.000029312 3 6 0.000008842 0.000028771 0.000025523 4 1 0.000003644 -0.000004647 0.000001828 5 1 -0.000001147 0.000006379 -0.000001480 6 1 0.000003776 -0.000003706 -0.000002553 7 6 0.000010801 -0.000007932 0.000007529 8 1 -0.000000079 -0.000003044 0.000002232 9 1 0.000003617 -0.000004183 -0.000007671 10 1 0.000000429 -0.000008957 0.000003816 11 1 -0.000001965 0.000009267 0.000007588 12 8 -0.000032084 0.000000704 -0.000016480 13 6 0.000060587 0.000020341 0.000018478 14 8 -0.000023751 0.000005237 -0.000005015 15 1 -0.000004432 -0.000007566 0.000000935 16 1 -0.000027794 0.000003612 -0.000012525 17 1 -0.000001884 0.000003309 -0.000009671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060587 RMS 0.000015198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039092 RMS 0.000011354 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 Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 DE= -1.47D-06 DEPred=-1.23D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 3.11D-02 DXNew= 2.1036D+00 9.3289D-02 Trust test= 1.19D+00 RLast= 3.11D-02 DXMaxT set to 1.25D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 0 Eigenvalues --- 0.00158 0.00229 0.00242 0.00384 0.01242 Eigenvalues --- 0.03392 0.04474 0.04892 0.05136 0.05340 Eigenvalues --- 0.05403 0.05461 0.05480 0.05587 0.06652 Eigenvalues --- 0.11493 0.14235 0.14511 0.15805 0.15909 Eigenvalues --- 0.16003 0.16044 0.16126 0.16489 0.17036 Eigenvalues --- 0.17836 0.22806 0.23110 0.26119 0.28450 Eigenvalues --- 0.29278 0.30613 0.33732 0.34668 0.34769 Eigenvalues --- 0.34783 0.34811 0.34814 0.34821 0.34870 Eigenvalues --- 0.34912 0.35033 0.37764 0.44544 0.80732 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-2.39639401D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.92306 0.12838 -0.03236 -0.04360 0.02452 Iteration 1 RMS(Cart)= 0.00044493 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89298 0.00001 0.00006 0.00000 0.00005 2.89303 R2 2.72163 0.00000 0.00000 0.00004 0.00003 2.72166 R3 2.06975 -0.00001 -0.00001 -0.00001 -0.00002 2.06973 R4 2.07644 0.00000 -0.00001 0.00000 -0.00001 2.07643 R5 2.90208 0.00001 0.00005 -0.00003 0.00002 2.90210 R6 2.89929 -0.00002 -0.00009 0.00004 -0.00005 2.89924 R7 2.07922 0.00000 -0.00001 0.00000 0.00000 2.07922 R8 2.06964 0.00000 0.00001 0.00000 0.00001 2.06965 R9 2.07260 -0.00001 -0.00001 0.00000 -0.00001 2.07259 R10 2.07403 0.00000 0.00001 -0.00001 0.00000 2.07403 R11 2.07054 0.00000 -0.00001 0.00001 0.00000 2.07055 R12 2.07462 0.00000 0.00001 -0.00001 0.00000 2.07463 R13 2.06705 0.00000 -0.00001 0.00000 -0.00001 2.06705 R14 2.54865 -0.00004 -0.00001 -0.00008 -0.00009 2.54856 R15 2.26832 0.00002 0.00001 0.00003 0.00004 2.26836 R16 2.09418 0.00000 0.00004 -0.00002 0.00002 2.09420 A1 1.94747 0.00001 0.00007 -0.00004 0.00003 1.94750 A2 1.93485 0.00002 0.00004 0.00008 0.00012 1.93497 A3 1.93357 0.00000 0.00001 0.00010 0.00011 1.93368 A4 1.84668 -0.00003 -0.00013 -0.00013 -0.00026 1.84642 A5 1.91262 0.00000 0.00004 -0.00005 -0.00001 1.91261 A6 1.88576 0.00000 -0.00003 0.00002 0.00000 1.88576 A7 1.91201 0.00004 0.00005 0.00020 0.00026 1.91227 A8 1.94570 -0.00001 0.00000 -0.00003 -0.00003 1.94567 A9 1.86954 -0.00001 0.00001 0.00005 0.00006 1.86960 A10 1.95120 -0.00003 -0.00005 -0.00016 -0.00020 1.95100 A11 1.89084 0.00000 0.00004 -0.00002 0.00002 1.89086 A12 1.89180 0.00001 -0.00006 -0.00004 -0.00010 1.89170 A13 1.93063 0.00000 0.00009 -0.00008 0.00001 1.93064 A14 1.95208 0.00000 -0.00005 0.00003 -0.00002 1.95206 A15 1.93891 0.00001 0.00002 0.00002 0.00004 1.93894 A16 1.88044 0.00000 -0.00002 -0.00002 -0.00003 1.88041 A17 1.87622 0.00000 -0.00002 0.00005 0.00004 1.87626 A18 1.88264 0.00000 -0.00002 -0.00001 -0.00003 1.88261 A19 1.93265 0.00000 -0.00004 0.00004 0.00000 1.93264 A20 1.93374 -0.00001 0.00003 -0.00009 -0.00007 1.93367 A21 1.94091 -0.00001 -0.00008 0.00007 -0.00001 1.94090 A22 1.88012 0.00001 0.00003 0.00002 0.00005 1.88017 A23 1.89021 0.00000 0.00003 -0.00003 0.00001 1.89021 A24 1.88417 0.00001 0.00004 -0.00001 0.00002 1.88419 A25 2.06097 -0.00002 -0.00011 0.00003 -0.00007 2.06089 A26 2.14630 -0.00001 -0.00001 -0.00002 -0.00003 2.14627 A27 1.97209 0.00001 0.00000 0.00006 0.00006 1.97215 A28 2.16475 0.00000 0.00001 -0.00004 -0.00004 2.16472 D1 3.10675 0.00002 0.00006 0.00013 0.00019 3.10695 D2 -1.00743 0.00000 0.00004 0.00005 0.00009 -1.00733 D3 1.05944 0.00000 -0.00002 0.00002 0.00000 1.05943 D4 -1.12290 0.00000 -0.00003 0.00000 -0.00004 -1.12293 D5 1.04611 -0.00001 -0.00005 -0.00008 -0.00014 1.04597 D6 3.11297 -0.00001 -0.00012 -0.00011 -0.00023 3.11274 D7 0.97060 0.00001 -0.00004 0.00015 0.00011 0.97071 D8 3.13960 0.00000 -0.00006 0.00007 0.00001 3.13961 D9 -1.07672 0.00000 -0.00013 0.00004 -0.00009 -1.07681 D10 -1.80366 0.00000 0.00086 -0.00017 0.00069 -1.80297 D11 2.37361 -0.00001 0.00086 -0.00017 0.00069 2.37430 D12 0.34448 0.00001 0.00095 -0.00011 0.00084 0.34532 D13 -3.10996 0.00000 0.00054 -0.00032 0.00022 -3.10973 D14 -1.01373 -0.00001 0.00054 -0.00037 0.00017 -1.01356 D15 1.09098 -0.00001 0.00049 -0.00035 0.00015 1.09113 D16 1.00743 0.00000 0.00053 -0.00031 0.00022 1.00766 D17 3.10366 0.00000 0.00053 -0.00037 0.00017 3.10383 D18 -1.07481 0.00000 0.00048 -0.00034 0.00015 -1.07467 D19 -1.07605 0.00001 0.00061 -0.00016 0.00045 -1.07560 D20 1.02017 0.00001 0.00061 -0.00021 0.00040 1.02057 D21 3.12488 0.00001 0.00056 -0.00018 0.00037 3.12526 D22 3.08700 -0.00001 0.00039 0.00009 0.00047 3.08747 D23 -1.11109 -0.00001 0.00041 0.00008 0.00050 -1.11060 D24 0.98451 -0.00001 0.00043 0.00005 0.00048 0.98498 D25 -1.04941 0.00001 0.00043 0.00021 0.00063 -1.04877 D26 1.03568 0.00001 0.00045 0.00021 0.00066 1.03634 D27 3.13128 0.00001 0.00047 0.00017 0.00064 3.13192 D28 1.03352 0.00000 0.00041 0.00006 0.00047 1.03399 D29 3.11861 0.00000 0.00043 0.00006 0.00050 3.11910 D30 -1.06898 0.00000 0.00045 0.00002 0.00048 -1.06850 D31 3.08723 0.00001 0.00037 0.00011 0.00048 3.08771 D32 -0.06489 0.00001 0.00032 0.00012 0.00044 -0.06445 D33 3.12990 0.00000 -0.00005 0.00001 -0.00004 3.12986 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002388 0.001800 NO RMS Displacement 0.000445 0.001200 YES Predicted change in Energy=-4.184021D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.383723 0.140406 0.310668 2 6 0 -0.044199 0.286375 1.796314 3 6 0 1.427703 -0.086416 2.026508 4 1 0 1.680831 -0.019048 3.089936 5 1 0 1.646404 -1.108772 1.695059 6 1 0 2.096903 0.593765 1.484202 7 6 0 -0.361091 1.697240 2.308995 8 1 0 -0.165440 1.772167 3.384465 9 1 0 0.263125 2.445155 1.802792 10 1 0 -1.408815 1.956620 2.131595 11 1 0 -0.672867 -0.431347 2.344276 12 8 0 -1.769458 0.435900 0.052369 13 6 0 -2.610574 -0.597334 -0.156879 14 8 0 -3.790410 -0.455275 -0.326227 15 1 0 -2.096544 -1.579070 -0.165803 16 1 0 0.190238 0.852052 -0.292418 17 1 0 -0.150688 -0.872798 -0.044969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530924 0.000000 3 C 2.505359 1.535728 0.000000 4 H 3.465854 2.177721 1.095213 0.000000 5 H 2.756520 2.194271 1.096767 1.770414 0.000000 6 H 2.781407 2.185456 1.097529 1.768343 1.773709 7 C 2.533290 1.534211 2.541853 2.779381 3.504377 8 H 3.486907 2.178188 2.799372 2.589192 3.799563 9 H 2.820765 2.180555 2.795558 3.120725 3.815162 10 H 2.768614 2.182730 3.497267 3.790461 4.349891 11 H 2.132152 1.100277 2.152289 2.503176 2.501880 12 O 1.440241 2.457686 3.793663 4.619338 4.092988 13 C 2.392012 3.343977 4.619080 5.412243 4.670450 14 O 3.516531 4.369133 5.735864 6.464901 5.837089 15 H 2.473333 3.397338 4.410733 5.225138 4.206382 16 H 1.095255 2.176638 2.790961 3.797500 3.148860 17 H 1.098801 2.178381 2.720429 3.729742 2.512553 6 7 8 9 10 6 H 0.000000 7 C 2.817743 0.000000 8 H 3.180853 1.095687 0.000000 9 H 2.625240 1.097845 1.771517 0.000000 10 H 3.816615 1.093835 1.774736 1.772615 0.000000 11 H 3.076070 2.151588 2.488965 3.073035 2.507835 12 O 4.125992 2.943949 3.932092 3.351489 2.601121 13 C 5.125641 4.050405 4.912670 4.621168 3.633733 14 O 6.248087 4.830936 5.645453 5.419997 4.186899 15 H 5.002872 4.457648 5.250177 5.063377 4.272249 16 H 2.618867 2.790279 3.806913 2.633095 3.106908 17 H 3.088824 3.491491 4.330944 3.820245 3.784959 11 12 13 14 15 11 H 0.000000 12 O 2.684673 0.000000 13 C 3.168286 1.348642 0.000000 14 O 4.105026 2.240932 1.200364 0.000000 15 H 3.105579 2.052971 1.108202 2.039077 0.000000 16 H 3.056832 2.032847 3.156523 4.189965 3.340024 17 H 2.485164 2.083885 2.477789 3.674372 2.073590 16 17 16 H 0.000000 17 H 1.775548 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 -0.177104 -0.576393 0.598075 2 6 0 -1.248871 0.002569 -0.329205 3 6 0 -2.518212 -0.858082 -0.248501 4 1 0 -3.286152 -0.477571 -0.930388 5 1 0 -2.320643 -1.902884 -0.517302 6 1 0 -2.940498 -0.845092 0.764454 7 6 0 -1.537138 1.474100 -0.004704 8 1 0 -2.264801 1.891399 -0.709615 9 1 0 -1.954274 1.575869 1.005694 10 1 0 -0.625455 2.076378 -0.055386 11 1 0 -0.855562 -0.055990 -1.355114 12 8 0 1.050596 0.172730 0.521510 13 6 0 2.072820 -0.354061 -0.183034 14 8 0 3.114900 0.218029 -0.349337 15 1 0 1.850855 -1.365635 -0.577448 16 1 0 -0.495357 -0.520925 1.644604 17 1 0 0.018953 -1.630416 0.357326 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1011849 1.2429893 1.1312371 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 309.4735894691 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= 3.98D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/324306/Gau-24256.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000020 -0.000009 0.000026 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) = -347.003495971 A.U. after 7 cycles NFock= 7 Conv=0.57D-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 0.000010035 0.000001297 0.000017152 2 6 0.000004182 -0.000011475 -0.000012921 3 6 0.000000187 0.000003392 -0.000001286 4 1 -0.000000982 0.000000181 -0.000002174 5 1 0.000002810 0.000000645 -0.000003587 6 1 0.000001256 -0.000000324 -0.000002061 7 6 -0.000001723 0.000005317 0.000001310 8 1 -0.000000567 -0.000001394 -0.000000129 9 1 0.000000397 0.000000542 0.000000212 10 1 -0.000000446 -0.000001017 0.000002389 11 1 0.000001386 -0.000002689 -0.000001236 12 8 -0.000013256 0.000003235 -0.000003328 13 6 0.000005970 0.000004595 0.000002361 14 8 -0.000000314 -0.000003006 0.000004638 15 1 -0.000004101 -0.000001407 0.000000444 16 1 -0.000004996 0.000000660 0.000000394 17 1 0.000000163 0.000001448 -0.000002176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017152 RMS 0.000004756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014633 RMS 0.000002951 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 14 15 16 17 18 19 DE= -4.24D-08 DEPred=-4.18D-08 R= 1.01D+00 Trust test= 1.01D+00 RLast= 2.41D-03 DXMaxT set to 1.25D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 0 Eigenvalues --- 0.00158 0.00219 0.00248 0.00385 0.01291 Eigenvalues --- 0.03390 0.04531 0.04947 0.05148 0.05341 Eigenvalues --- 0.05402 0.05443 0.05490 0.05583 0.06637 Eigenvalues --- 0.11368 0.13574 0.14363 0.15769 0.15896 Eigenvalues --- 0.16002 0.16056 0.16132 0.16699 0.16998 Eigenvalues --- 0.17396 0.22648 0.23289 0.26109 0.28516 Eigenvalues --- 0.29829 0.31741 0.33791 0.34661 0.34766 Eigenvalues --- 0.34780 0.34812 0.34813 0.34825 0.34873 Eigenvalues --- 0.34984 0.35132 0.37643 0.44917 0.80894 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.67904855D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.05449 -0.03762 -0.03645 0.00909 0.01049 Iteration 1 RMS(Cart)= 0.00048247 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89303 -0.00001 -0.00002 -0.00003 -0.00005 2.89298 R2 2.72166 0.00001 0.00002 0.00003 0.00005 2.72171 R3 2.06973 0.00000 -0.00001 -0.00001 -0.00002 2.06972 R4 2.07643 0.00000 0.00000 0.00000 0.00000 2.07643 R5 2.90210 0.00000 -0.00002 0.00001 -0.00001 2.90210 R6 2.89924 0.00001 0.00001 0.00002 0.00003 2.89927 R7 2.07922 0.00000 0.00001 0.00000 0.00001 2.07923 R8 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 R9 2.07259 0.00000 0.00000 0.00000 0.00000 2.07259 R10 2.07403 0.00000 0.00000 0.00000 0.00000 2.07403 R11 2.07055 0.00000 0.00000 0.00000 0.00000 2.07054 R12 2.07463 0.00000 0.00000 0.00001 0.00000 2.07463 R13 2.06705 0.00000 0.00001 -0.00001 0.00000 2.06705 R14 2.54856 0.00000 0.00000 -0.00001 -0.00002 2.54854 R15 2.26836 0.00000 0.00002 -0.00001 0.00000 2.26836 R16 2.09420 0.00000 0.00000 0.00000 0.00000 2.09420 A1 1.94750 0.00000 0.00000 0.00002 0.00002 1.94753 A2 1.93497 0.00000 0.00002 0.00000 0.00002 1.93499 A3 1.93368 0.00000 0.00004 -0.00001 0.00003 1.93371 A4 1.84642 0.00000 -0.00007 -0.00002 -0.00009 1.84633 A5 1.91261 0.00000 0.00001 -0.00001 0.00000 1.91261 A6 1.88576 0.00000 -0.00001 0.00001 0.00000 1.88576 A7 1.91227 0.00001 0.00004 0.00002 0.00006 1.91233 A8 1.94567 -0.00001 -0.00003 -0.00001 -0.00004 1.94563 A9 1.86960 0.00000 0.00000 -0.00001 -0.00001 1.86959 A10 1.95100 0.00000 0.00002 -0.00003 -0.00001 1.95099 A11 1.89086 0.00000 -0.00002 0.00001 -0.00001 1.89086 A12 1.89170 0.00000 -0.00002 0.00003 0.00001 1.89171 A13 1.93064 0.00000 -0.00002 -0.00001 -0.00003 1.93061 A14 1.95206 0.00000 0.00000 0.00000 0.00001 1.95207 A15 1.93894 0.00000 0.00001 0.00001 0.00002 1.93897 A16 1.88041 0.00000 0.00001 0.00000 0.00000 1.88041 A17 1.87626 0.00000 0.00000 0.00001 0.00001 1.87627 A18 1.88261 0.00000 0.00000 -0.00001 -0.00001 1.88260 A19 1.93264 0.00000 0.00003 -0.00002 0.00001 1.93265 A20 1.93367 0.00000 0.00000 0.00000 -0.00001 1.93366 A21 1.94090 0.00000 -0.00001 0.00001 0.00000 1.94090 A22 1.88017 0.00000 0.00000 0.00001 0.00001 1.88018 A23 1.89021 0.00000 -0.00001 0.00000 -0.00001 1.89020 A24 1.88419 0.00000 0.00000 0.00000 0.00000 1.88419 A25 2.06089 0.00000 -0.00008 0.00000 -0.00008 2.06082 A26 2.14627 0.00000 0.00001 -0.00001 0.00000 2.14627 A27 1.97215 0.00000 0.00002 0.00002 0.00003 1.97218 A28 2.16472 0.00000 -0.00003 0.00000 -0.00003 2.16469 D1 3.10695 0.00000 -0.00008 0.00007 -0.00001 3.10694 D2 -1.00733 0.00000 -0.00004 0.00004 0.00000 -1.00734 D3 1.05943 0.00000 -0.00008 0.00005 -0.00002 1.05941 D4 -1.12293 0.00000 -0.00015 0.00007 -0.00008 -1.12302 D5 1.04597 0.00000 -0.00011 0.00003 -0.00008 1.04589 D6 3.11274 0.00000 -0.00015 0.00005 -0.00010 3.11264 D7 0.97071 0.00000 -0.00012 0.00007 -0.00004 0.97066 D8 3.13961 0.00000 -0.00008 0.00004 -0.00004 3.13957 D9 -1.07681 0.00000 -0.00012 0.00005 -0.00006 -1.07687 D10 -1.80297 0.00000 0.00112 0.00009 0.00121 -1.80177 D11 2.37430 0.00000 0.00113 0.00008 0.00122 2.37552 D12 0.34532 0.00000 0.00118 0.00009 0.00126 0.34658 D13 -3.10973 0.00000 -0.00003 0.00009 0.00006 -3.10968 D14 -1.01356 0.00000 -0.00003 0.00008 0.00004 -1.01352 D15 1.09113 0.00000 -0.00002 0.00007 0.00005 1.09118 D16 1.00766 0.00000 -0.00003 0.00011 0.00008 1.00773 D17 3.10383 0.00000 -0.00004 0.00010 0.00006 3.10389 D18 -1.07467 0.00000 -0.00003 0.00010 0.00007 -1.07460 D19 -1.07560 0.00000 -0.00001 0.00009 0.00007 -1.07553 D20 1.02057 0.00000 -0.00002 0.00008 0.00006 1.02063 D21 3.12526 0.00000 -0.00001 0.00007 0.00007 3.12533 D22 3.08747 0.00000 -0.00011 -0.00006 -0.00017 3.08731 D23 -1.11060 0.00000 -0.00010 -0.00006 -0.00016 -1.11076 D24 0.98498 0.00000 -0.00011 -0.00005 -0.00016 0.98482 D25 -1.04877 0.00000 -0.00006 -0.00006 -0.00012 -1.04889 D26 1.03634 0.00000 -0.00005 -0.00006 -0.00011 1.03623 D27 3.13192 0.00000 -0.00006 -0.00005 -0.00012 3.13181 D28 1.03399 0.00000 -0.00008 -0.00005 -0.00013 1.03386 D29 3.11910 0.00000 -0.00007 -0.00005 -0.00012 3.11898 D30 -1.06850 0.00000 -0.00008 -0.00004 -0.00012 -1.06862 D31 3.08771 0.00000 -0.00011 -0.00014 -0.00025 3.08747 D32 -0.06445 0.00000 -0.00014 -0.00011 -0.00025 -0.06470 D33 3.12986 0.00000 -0.00003 0.00003 0.00000 3.12985 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002384 0.001800 NO RMS Displacement 0.000483 0.001200 YES Predicted change in Energy=-6.381866D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.383493 0.140575 0.310338 2 6 0 -0.044228 0.286306 1.796042 3 6 0 1.427623 -0.086496 2.026523 4 1 0 1.680454 -0.019323 3.090033 5 1 0 1.646433 -1.108785 1.694940 6 1 0 2.096959 0.593791 1.484521 7 6 0 -0.361245 1.697116 2.308838 8 1 0 -0.165955 1.771877 3.384384 9 1 0 0.263168 2.445082 1.802948 10 1 0 -1.408901 1.956562 2.131133 11 1 0 -0.673007 -0.431500 2.343774 12 8 0 -1.769208 0.436096 0.051815 13 6 0 -2.610458 -0.597237 -0.156334 14 8 0 -3.790324 -0.455220 -0.325520 15 1 0 -2.096548 -1.579041 -0.164542 16 1 0 0.190487 0.852364 -0.292545 17 1 0 -0.150363 -0.872547 -0.045466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530900 0.000000 3 C 2.505393 1.535724 0.000000 4 H 3.465855 2.177693 1.095212 0.000000 5 H 2.756560 2.194273 1.096768 1.770415 0.000000 6 H 2.781503 2.185469 1.097528 1.768348 1.773701 7 C 2.533243 1.534225 2.541854 2.779381 3.504386 8 H 3.486865 2.178203 2.799433 2.589260 3.799630 9 H 2.820781 2.180563 2.795501 3.120669 3.815109 10 H 2.768495 2.182745 3.497270 3.790478 4.349906 11 H 2.132123 1.100281 2.152283 2.503112 2.501900 12 O 1.440268 2.457706 3.793718 4.619344 4.093057 13 C 2.391970 3.343345 4.618638 5.411544 4.670120 14 O 3.516501 4.368538 5.735419 6.464164 5.836757 15 H 2.473286 3.396384 4.410015 5.224052 4.205796 16 H 1.095246 2.176627 2.791064 3.797587 3.148964 17 H 1.098800 2.178384 2.720488 3.729777 2.512627 6 7 8 9 10 6 H 0.000000 7 C 2.817729 0.000000 8 H 3.180904 1.095685 0.000000 9 H 2.625160 1.097847 1.771522 0.000000 10 H 3.816583 1.093835 1.774728 1.772617 0.000000 11 H 3.076078 2.151610 2.488944 3.073051 2.507907 12 O 4.126107 2.943923 3.932015 3.351573 2.601000 13 C 5.125499 4.049703 4.911719 4.620846 3.632924 14 O 6.247942 4.830215 5.644413 5.419680 4.186050 15 H 5.002610 4.456691 5.248877 5.062889 4.271238 16 H 2.619057 2.790199 3.806883 2.633083 3.106688 17 H 3.088926 3.491474 4.330946 3.820249 3.784885 11 12 13 14 15 11 H 0.000000 12 O 2.684670 0.000000 13 C 3.167290 1.348632 0.000000 14 O 4.104066 2.240923 1.200365 0.000000 15 H 3.104024 2.052983 1.108201 2.039060 0.000000 16 H 3.056813 2.032798 3.156769 4.190193 3.340456 17 H 2.485185 2.083907 2.477934 3.674494 2.073873 16 17 16 H 0.000000 17 H 1.775540 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 -0.177206 -0.576528 0.598409 2 6 0 -1.248627 0.002561 -0.329152 3 6 0 -2.518159 -0.857835 -0.248821 4 1 0 -3.285776 -0.477185 -0.930993 5 1 0 -2.320716 -1.902689 -0.517514 6 1 0 -2.940792 -0.844730 0.763986 7 6 0 -1.536709 1.474158 -0.004717 8 1 0 -2.263992 1.891643 -0.709905 9 1 0 -1.954226 1.575975 1.005521 10 1 0 -0.624877 2.076243 -0.055013 11 1 0 -0.855037 -0.056075 -1.354953 12 8 0 1.050665 0.172397 0.522160 13 6 0 2.072449 -0.354007 -0.183293 14 8 0 3.114545 0.218038 -0.349650 15 1 0 1.850153 -1.365232 -0.578411 16 1 0 -0.495661 -0.520918 1.644859 17 1 0 0.018749 -1.630601 0.357797 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0997571 1.2431763 1.1314658 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 309.4799577071 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= 3.98D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/324306/Gau-24256.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000049 0.000005 0.000034 Ang= -0.01 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) = -347.003495963 A.U. after 7 cycles NFock= 7 Conv=0.70D-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 0.000002761 0.000002186 0.000003091 2 6 0.000000333 -0.000000660 -0.000003195 3 6 0.000000055 0.000000313 -0.000001932 4 1 0.000001562 0.000000129 -0.000002305 5 1 0.000001946 0.000000377 -0.000003029 6 1 -0.000000297 0.000001222 -0.000002290 7 6 -0.000000775 0.000000758 0.000002916 8 1 0.000001281 -0.000001101 0.000000825 9 1 -0.000000592 -0.000000804 0.000000987 10 1 -0.000000364 -0.000001501 0.000002027 11 1 0.000002813 -0.000000881 0.000000619 12 8 0.000000776 0.000000947 -0.000000179 13 6 -0.000001301 -0.000001192 0.000003036 14 8 -0.000004201 -0.000001686 0.000001973 15 1 -0.000000336 -0.000000415 -0.000000142 16 1 -0.000002353 0.000001085 -0.000000763 17 1 -0.000001309 0.000001224 -0.000001638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004201 RMS 0.000001696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003685 RMS 0.000000821 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 14 15 16 17 18 19 20 DE= 7.37D-09 DEPred=-6.38D-09 R=-1.16D+00 Trust test=-1.16D+00 RLast= 2.22D-03 DXMaxT set to 6.25D-01 ITU= -1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 0 Eigenvalues --- 0.00145 0.00218 0.00249 0.00386 0.01291 Eigenvalues --- 0.03389 0.04572 0.04922 0.05162 0.05342 Eigenvalues --- 0.05397 0.05437 0.05503 0.05580 0.06652 Eigenvalues --- 0.11114 0.13725 0.14366 0.15780 0.15892 Eigenvalues --- 0.15961 0.16125 0.16157 0.16744 0.17069 Eigenvalues --- 0.17619 0.22632 0.23316 0.26119 0.28536 Eigenvalues --- 0.30145 0.31644 0.33789 0.34661 0.34766 Eigenvalues --- 0.34791 0.34813 0.34817 0.34842 0.34876 Eigenvalues --- 0.34992 0.35102 0.37666 0.45467 0.81059 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.05815390D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.09270 -0.08427 -0.01214 0.00251 0.00120 Iteration 1 RMS(Cart)= 0.00010852 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89298 0.00000 0.00000 0.00000 0.00000 2.89298 R2 2.72171 0.00000 0.00001 0.00000 0.00001 2.72172 R3 2.06972 0.00000 0.00000 0.00000 0.00000 2.06971 R4 2.07643 0.00000 0.00000 0.00000 0.00000 2.07643 R5 2.90210 0.00000 0.00000 0.00000 0.00000 2.90209 R6 2.89927 0.00000 0.00000 0.00000 0.00001 2.89927 R7 2.07923 0.00000 0.00000 0.00000 0.00000 2.07923 R8 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 R9 2.07259 0.00000 0.00000 0.00000 0.00000 2.07259 R10 2.07403 0.00000 0.00000 0.00000 0.00000 2.07403 R11 2.07054 0.00000 0.00000 0.00000 0.00000 2.07054 R12 2.07463 0.00000 0.00000 0.00000 0.00000 2.07463 R13 2.06705 0.00000 0.00000 0.00000 0.00000 2.06705 R14 2.54854 0.00000 0.00000 0.00001 0.00001 2.54855 R15 2.26836 0.00000 0.00000 0.00000 0.00001 2.26837 R16 2.09420 0.00000 0.00000 0.00000 0.00000 2.09420 A1 1.94753 0.00000 0.00001 0.00001 0.00001 1.94754 A2 1.93499 0.00000 0.00000 0.00001 0.00001 1.93501 A3 1.93371 0.00000 0.00001 0.00000 0.00001 1.93372 A4 1.84633 0.00000 -0.00002 -0.00001 -0.00002 1.84631 A5 1.91261 0.00000 0.00000 -0.00001 -0.00001 1.91260 A6 1.88576 0.00000 0.00000 0.00000 0.00000 1.88576 A7 1.91233 0.00000 0.00001 -0.00001 0.00000 1.91234 A8 1.94563 0.00000 -0.00001 0.00001 0.00000 1.94563 A9 1.86959 0.00000 0.00000 0.00001 0.00001 1.86960 A10 1.95099 0.00000 0.00000 0.00000 0.00000 1.95099 A11 1.89086 0.00000 0.00000 -0.00001 -0.00002 1.89084 A12 1.89171 0.00000 0.00000 0.00000 -0.00001 1.89171 A13 1.93061 0.00000 0.00000 0.00000 -0.00001 1.93060 A14 1.95207 0.00000 0.00000 0.00001 0.00001 1.95207 A15 1.93897 0.00000 0.00001 -0.00001 0.00000 1.93897 A16 1.88041 0.00000 0.00000 0.00000 0.00000 1.88041 A17 1.87627 0.00000 0.00000 0.00000 0.00000 1.87627 A18 1.88260 0.00000 0.00000 0.00000 0.00000 1.88260 A19 1.93265 0.00000 0.00000 0.00000 0.00001 1.93266 A20 1.93366 0.00000 0.00000 -0.00001 -0.00001 1.93366 A21 1.94090 0.00000 0.00000 0.00000 0.00000 1.94090 A22 1.88018 0.00000 0.00000 0.00000 0.00000 1.88018 A23 1.89020 0.00000 0.00000 0.00000 0.00000 1.89020 A24 1.88419 0.00000 0.00000 0.00000 0.00000 1.88419 A25 2.06082 0.00000 -0.00001 0.00000 -0.00001 2.06081 A26 2.14627 0.00000 0.00000 0.00001 0.00000 2.14627 A27 1.97218 0.00000 0.00001 0.00000 0.00000 1.97218 A28 2.16469 0.00000 -0.00001 0.00000 -0.00001 2.16468 D1 3.10694 0.00000 -0.00001 0.00003 0.00003 3.10697 D2 -1.00734 0.00000 0.00000 0.00004 0.00003 -1.00730 D3 1.05941 0.00000 -0.00001 0.00005 0.00004 1.05945 D4 -1.12302 0.00000 -0.00002 0.00003 0.00001 -1.12301 D5 1.04589 0.00000 -0.00002 0.00004 0.00002 1.04591 D6 3.11264 0.00000 -0.00002 0.00004 0.00002 3.11266 D7 0.97066 0.00000 -0.00001 0.00004 0.00002 0.97069 D8 3.13957 0.00000 -0.00001 0.00004 0.00003 3.13960 D9 -1.07687 0.00000 -0.00002 0.00005 0.00003 -1.07683 D10 -1.80177 0.00000 0.00020 0.00009 0.00029 -1.80147 D11 2.37552 0.00000 0.00020 0.00008 0.00028 2.37580 D12 0.34658 0.00000 0.00021 0.00009 0.00031 0.34689 D13 -3.10968 0.00000 -0.00002 0.00000 -0.00003 -3.10970 D14 -1.01352 0.00000 -0.00002 0.00000 -0.00002 -1.01354 D15 1.09118 0.00000 -0.00002 0.00000 -0.00002 1.09116 D16 1.00773 0.00000 -0.00002 -0.00002 -0.00003 1.00770 D17 3.10389 0.00000 -0.00002 -0.00001 -0.00003 3.10386 D18 -1.07460 0.00000 -0.00002 -0.00001 -0.00003 -1.07463 D19 -1.07553 0.00000 -0.00002 0.00000 -0.00002 -1.07555 D20 1.02063 0.00000 -0.00002 0.00000 -0.00002 1.02061 D21 3.12533 0.00000 -0.00002 0.00000 -0.00001 3.12531 D22 3.08731 0.00000 -0.00003 0.00002 -0.00002 3.08729 D23 -1.11076 0.00000 -0.00003 0.00001 -0.00002 -1.11078 D24 0.98482 0.00000 -0.00003 0.00001 -0.00002 0.98480 D25 -1.04889 0.00000 -0.00003 0.00002 -0.00001 -1.04890 D26 1.03623 0.00000 -0.00002 0.00001 -0.00001 1.03622 D27 3.13181 0.00000 -0.00002 0.00001 -0.00001 3.13179 D28 1.03386 0.00000 -0.00003 0.00000 -0.00003 1.03383 D29 3.11898 0.00000 -0.00003 -0.00001 -0.00003 3.11895 D30 -1.06862 0.00000 -0.00003 -0.00001 -0.00004 -1.06866 D31 3.08747 0.00000 -0.00004 0.00000 -0.00004 3.08743 D32 -0.06470 0.00000 -0.00003 -0.00003 -0.00006 -0.06475 D33 3.12985 0.00000 0.00001 -0.00003 -0.00002 3.12983 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000591 0.001800 YES RMS Displacement 0.000109 0.001200 YES Predicted change in Energy=-3.401610D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5309 -DE/DX = 0.0 ! ! R2 R(1,12) 1.4403 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0952 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0988 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5357 -DE/DX = 0.0 ! ! R6 R(2,7) 1.5342 -DE/DX = 0.0 ! ! R7 R(2,11) 1.1003 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0952 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0968 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0975 -DE/DX = 0.0 ! ! R11 R(7,8) 1.0957 -DE/DX = 0.0 ! ! R12 R(7,9) 1.0978 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0938 -DE/DX = 0.0 ! ! R14 R(12,13) 1.3486 -DE/DX = 0.0 ! ! R15 R(13,14) 1.2004 -DE/DX = 0.0 ! ! R16 R(13,15) 1.1082 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.5851 -DE/DX = 0.0 ! ! A2 A(2,1,16) 110.867 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.7936 -DE/DX = 0.0 ! ! A4 A(12,1,16) 105.7871 -DE/DX = 0.0 ! ! A5 A(12,1,17) 109.5844 -DE/DX = 0.0 ! ! A6 A(16,1,17) 108.046 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.5686 -DE/DX = 0.0 ! ! A8 A(1,2,7) 111.4762 -DE/DX = 0.0 ! ! A9 A(1,2,11) 107.1196 -DE/DX = 0.0 ! ! A10 A(3,2,7) 111.7834 -DE/DX = 0.0 ! ! A11 A(3,2,11) 108.3381 -DE/DX = 0.0 ! ! A12 A(7,2,11) 108.3871 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.6156 -DE/DX = 0.0 ! ! A14 A(2,3,5) 111.8453 -DE/DX = 0.0 ! ! A15 A(2,3,6) 111.0947 -DE/DX = 0.0 ! ! A16 A(4,3,5) 107.7395 -DE/DX = 0.0 ! ! A17 A(4,3,6) 107.5021 -DE/DX = 0.0 ! ! A18 A(5,3,6) 107.8649 -DE/DX = 0.0 ! ! A19 A(2,7,8) 110.7327 -DE/DX = 0.0 ! ! A20 A(2,7,9) 110.7908 -DE/DX = 0.0 ! ! A21 A(2,7,10) 111.2056 -DE/DX = 0.0 ! ! A22 A(8,7,9) 107.7264 -DE/DX = 0.0 ! ! A23 A(8,7,10) 108.3005 -DE/DX = 0.0 ! ! A24 A(9,7,10) 107.9562 -DE/DX = 0.0 ! ! A25 A(1,12,13) 118.0761 -DE/DX = 0.0 ! ! A26 A(12,13,14) 122.9721 -DE/DX = 0.0 ! ! A27 A(12,13,15) 112.9976 -DE/DX = 0.0 ! ! A28 A(14,13,15) 124.0273 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) 178.0146 -DE/DX = 0.0 ! ! D2 D(12,1,2,7) -57.7161 -DE/DX = 0.0 ! ! D3 D(12,1,2,11) 60.6997 -DE/DX = 0.0 ! ! D4 D(16,1,2,3) -64.3442 -DE/DX = 0.0 ! ! D5 D(16,1,2,7) 59.9251 -DE/DX = 0.0 ! ! D6 D(16,1,2,11) 178.3409 -DE/DX = 0.0 ! ! D7 D(17,1,2,3) 55.6148 -DE/DX = 0.0 ! ! D8 D(17,1,2,7) 179.8842 -DE/DX = 0.0 ! ! D9 D(17,1,2,11) -61.7 -DE/DX = 0.0 ! ! D10 D(2,1,12,13) -103.2336 -DE/DX = 0.0 ! ! D11 D(16,1,12,13) 136.107 -DE/DX = 0.0 ! ! D12 D(17,1,12,13) 19.8576 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -178.1713 -DE/DX = 0.0 ! ! D14 D(1,2,3,5) -58.0702 -DE/DX = 0.0 ! ! D15 D(1,2,3,6) 62.52 -DE/DX = 0.0 ! ! D16 D(7,2,3,4) 57.7387 -DE/DX = 0.0 ! ! D17 D(7,2,3,5) 177.8399 -DE/DX = 0.0 ! ! D18 D(7,2,3,6) -61.57 -DE/DX = 0.0 ! ! D19 D(11,2,3,4) -61.6234 -DE/DX = 0.0 ! ! D20 D(11,2,3,5) 58.4778 -DE/DX = 0.0 ! ! D21 D(11,2,3,6) 179.068 -DE/DX = 0.0 ! ! D22 D(1,2,7,8) 176.8896 -DE/DX = 0.0 ! ! D23 D(1,2,7,9) -63.6417 -DE/DX = 0.0 ! ! D24 D(1,2,7,10) 56.4261 -DE/DX = 0.0 ! ! D25 D(3,2,7,8) -60.0973 -DE/DX = 0.0 ! ! D26 D(3,2,7,9) 59.3714 -DE/DX = 0.0 ! ! D27 D(3,2,7,10) 179.4392 -DE/DX = 0.0 ! ! D28 D(11,2,7,8) 59.2359 -DE/DX = 0.0 ! ! D29 D(11,2,7,9) 178.7046 -DE/DX = 0.0 ! ! D30 D(11,2,7,10) -61.2276 -DE/DX = 0.0 ! ! D31 D(1,12,13,14) 176.8988 -DE/DX = 0.0 ! ! D32 D(1,12,13,15) -3.7068 -DE/DX = 0.0 ! ! D33 D(12,13,14,15) 179.3274 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.383493 0.140575 0.310338 2 6 0 -0.044228 0.286306 1.796042 3 6 0 1.427623 -0.086496 2.026523 4 1 0 1.680454 -0.019323 3.090033 5 1 0 1.646433 -1.108785 1.694940 6 1 0 2.096959 0.593791 1.484521 7 6 0 -0.361245 1.697116 2.308838 8 1 0 -0.165955 1.771877 3.384384 9 1 0 0.263168 2.445082 1.802948 10 1 0 -1.408901 1.956562 2.131133 11 1 0 -0.673007 -0.431500 2.343774 12 8 0 -1.769208 0.436096 0.051815 13 6 0 -2.610458 -0.597237 -0.156334 14 8 0 -3.790324 -0.455220 -0.325520 15 1 0 -2.096548 -1.579041 -0.164542 16 1 0 0.190487 0.852364 -0.292545 17 1 0 -0.150363 -0.872547 -0.045466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530900 0.000000 3 C 2.505393 1.535724 0.000000 4 H 3.465855 2.177693 1.095212 0.000000 5 H 2.756560 2.194273 1.096768 1.770415 0.000000 6 H 2.781503 2.185469 1.097528 1.768348 1.773701 7 C 2.533243 1.534225 2.541854 2.779381 3.504386 8 H 3.486865 2.178203 2.799433 2.589260 3.799630 9 H 2.820781 2.180563 2.795501 3.120669 3.815109 10 H 2.768495 2.182745 3.497270 3.790478 4.349906 11 H 2.132123 1.100281 2.152283 2.503112 2.501900 12 O 1.440268 2.457706 3.793718 4.619344 4.093057 13 C 2.391970 3.343345 4.618638 5.411544 4.670120 14 O 3.516501 4.368538 5.735419 6.464164 5.836757 15 H 2.473286 3.396384 4.410015 5.224052 4.205796 16 H 1.095246 2.176627 2.791064 3.797587 3.148964 17 H 1.098800 2.178384 2.720488 3.729777 2.512627 6 7 8 9 10 6 H 0.000000 7 C 2.817729 0.000000 8 H 3.180904 1.095685 0.000000 9 H 2.625160 1.097847 1.771522 0.000000 10 H 3.816583 1.093835 1.774728 1.772617 0.000000 11 H 3.076078 2.151610 2.488944 3.073051 2.507907 12 O 4.126107 2.943923 3.932015 3.351573 2.601000 13 C 5.125499 4.049703 4.911719 4.620846 3.632924 14 O 6.247942 4.830215 5.644413 5.419680 4.186050 15 H 5.002610 4.456691 5.248877 5.062889 4.271238 16 H 2.619057 2.790199 3.806883 2.633083 3.106688 17 H 3.088926 3.491474 4.330946 3.820249 3.784885 11 12 13 14 15 11 H 0.000000 12 O 2.684670 0.000000 13 C 3.167290 1.348632 0.000000 14 O 4.104066 2.240923 1.200365 0.000000 15 H 3.104024 2.052983 1.108201 2.039060 0.000000 16 H 3.056813 2.032798 3.156769 4.190193 3.340456 17 H 2.485185 2.083907 2.477934 3.674494 2.073873 16 17 16 H 0.000000 17 H 1.775540 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 -0.177206 -0.576528 0.598409 2 6 0 -1.248627 0.002561 -0.329152 3 6 0 -2.518159 -0.857835 -0.248821 4 1 0 -3.285776 -0.477185 -0.930993 5 1 0 -2.320716 -1.902689 -0.517514 6 1 0 -2.940792 -0.844730 0.763986 7 6 0 -1.536709 1.474158 -0.004717 8 1 0 -2.263992 1.891643 -0.709905 9 1 0 -1.954226 1.575975 1.005521 10 1 0 -0.624877 2.076243 -0.055013 11 1 0 -0.855037 -0.056075 -1.354953 12 8 0 1.050665 0.172397 0.522160 13 6 0 2.072449 -0.354007 -0.183293 14 8 0 3.114545 0.218038 -0.349650 15 1 0 1.850153 -1.365232 -0.578411 16 1 0 -0.495661 -0.520918 1.644859 17 1 0 0.018749 -1.630601 0.357797 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0997571 1.2431763 1.1314658 ********************************************************************** 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 -- -19.19860 -19.14104 -10.31772 -10.25581 -10.20711 Alpha occ. eigenvalues -- -10.19063 -10.18107 -1.10245 -1.02568 -0.81897 Alpha occ. eigenvalues -- -0.71369 -0.69507 -0.62005 -0.58523 -0.53554 Alpha occ. eigenvalues -- -0.49036 -0.47130 -0.45002 -0.42736 -0.41303 Alpha occ. eigenvalues -- -0.40557 -0.39403 -0.36756 -0.36022 -0.34591 Alpha occ. eigenvalues -- -0.34061 -0.29713 -0.27831 Alpha virt. eigenvalues -- 0.00672 0.07399 0.09822 0.11365 0.12354 Alpha virt. eigenvalues -- 0.13989 0.15273 0.15485 0.16344 0.16908 Alpha virt. eigenvalues -- 0.19481 0.19913 0.22166 0.23076 0.24823 Alpha virt. eigenvalues -- 0.29092 0.33506 0.47614 0.49166 0.49870 Alpha virt. eigenvalues -- 0.50759 0.51781 0.55470 0.58214 0.63664 Alpha virt. eigenvalues -- 0.66486 0.67579 0.69133 0.70010 0.72357 Alpha virt. eigenvalues -- 0.73237 0.80267 0.82792 0.84219 0.84664 Alpha virt. eigenvalues -- 0.86521 0.88045 0.88664 0.89255 0.92007 Alpha virt. eigenvalues -- 0.93358 0.94141 0.95751 0.97297 1.00846 Alpha virt. eigenvalues -- 1.04242 1.05687 1.09690 1.11746 1.27081 Alpha virt. eigenvalues -- 1.35311 1.38771 1.41603 1.44818 1.46646 Alpha virt. eigenvalues -- 1.51454 1.57639 1.62386 1.63223 1.71620 Alpha virt. eigenvalues -- 1.74712 1.78196 1.81487 1.84443 1.87018 Alpha virt. eigenvalues -- 1.87500 1.90525 1.93763 1.98583 2.00869 Alpha virt. eigenvalues -- 2.04615 2.07838 2.12069 2.17376 2.20054 Alpha virt. eigenvalues -- 2.23438 2.24351 2.26903 2.37241 2.44504 Alpha virt. eigenvalues -- 2.49034 2.50847 2.53063 2.64506 2.67108 Alpha virt. eigenvalues -- 2.71566 2.74642 2.83413 2.96758 3.10716 Alpha virt. eigenvalues -- 3.86030 3.97822 4.16154 4.25945 4.27790 Alpha virt. eigenvalues -- 4.35821 4.56713 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.917613 0.371358 -0.044361 0.004213 -0.004121 -0.006289 2 C 0.371358 4.927600 0.351998 -0.025279 -0.030815 -0.034531 3 C -0.044361 0.351998 5.121699 0.372303 0.370115 0.373690 4 H 0.004213 -0.025279 0.372303 0.555979 -0.028884 -0.030152 5 H -0.004121 -0.030815 0.370115 -0.028884 0.574286 -0.031537 6 H -0.006289 -0.034531 0.373690 -0.030152 -0.031537 0.572514 7 C -0.049251 0.381393 -0.050925 -0.003298 0.005040 -0.005221 8 H 0.004940 -0.030303 -0.003905 0.003788 -0.000032 -0.000227 9 H -0.005340 -0.036530 -0.005175 -0.000268 -0.000024 0.004864 10 H -0.007044 -0.028628 0.004965 -0.000044 -0.000166 -0.000024 11 H -0.045028 0.374565 -0.039886 -0.003923 -0.003232 0.005573 12 O 0.198326 -0.042478 0.002778 -0.000054 0.000013 -0.000001 13 C -0.012515 -0.003012 0.000040 -0.000004 -0.000015 0.000005 14 O 0.002793 -0.000060 0.000000 0.000000 0.000000 0.000000 15 H -0.001941 -0.000886 0.000001 0.000001 0.000000 -0.000001 16 H 0.373068 -0.045678 -0.000701 -0.000198 -0.000243 0.004989 17 H 0.353818 -0.041318 0.000004 -0.000121 0.004839 -0.000514 7 8 9 10 11 12 1 C -0.049251 0.004940 -0.005340 -0.007044 -0.045028 0.198326 2 C 0.381393 -0.030303 -0.036530 -0.028628 0.374565 -0.042478 3 C -0.050925 -0.003905 -0.005175 0.004965 -0.039886 0.002778 4 H -0.003298 0.003788 -0.000268 -0.000044 -0.003923 -0.000054 5 H 0.005040 -0.000032 -0.000024 -0.000166 -0.003232 0.000013 6 H -0.005221 -0.000227 0.004864 -0.000024 0.005573 -0.000001 7 C 5.100877 0.373073 0.372921 0.373343 -0.046664 -0.003380 8 H 0.373073 0.568893 -0.031048 -0.027874 -0.003740 0.000059 9 H 0.372921 -0.031048 0.577739 -0.028649 0.005633 -0.000124 10 H 0.373343 -0.027874 -0.028649 0.534976 -0.002228 0.008386 11 H -0.046664 -0.003740 0.005633 -0.002228 0.620581 0.000114 12 O -0.003380 0.000059 -0.000124 0.008386 0.000114 8.228244 13 C -0.000065 -0.000012 0.000009 0.000320 0.002296 0.237542 14 O 0.000008 0.000000 0.000000 -0.000030 -0.000101 -0.068411 15 H 0.000050 0.000003 0.000000 0.000065 0.000170 -0.094916 16 H -0.007722 -0.000045 0.005070 0.000213 0.006280 -0.034405 17 H 0.005804 -0.000143 -0.000058 0.000169 -0.005098 -0.031434 13 14 15 16 17 1 C -0.012515 0.002793 -0.001941 0.373068 0.353818 2 C -0.003012 -0.000060 -0.000886 -0.045678 -0.041318 3 C 0.000040 0.000000 0.000001 -0.000701 0.000004 4 H -0.000004 0.000000 0.000001 -0.000198 -0.000121 5 H -0.000015 0.000000 0.000000 -0.000243 0.004839 6 H 0.000005 0.000000 -0.000001 0.004989 -0.000514 7 C -0.000065 0.000008 0.000050 -0.007722 0.005804 8 H -0.000012 0.000000 0.000003 -0.000045 -0.000143 9 H 0.000009 0.000000 0.000000 0.005070 -0.000058 10 H 0.000320 -0.000030 0.000065 0.000213 0.000169 11 H 0.002296 -0.000101 0.000170 0.006280 -0.005098 12 O 0.237542 -0.068411 -0.094916 -0.034405 -0.031434 13 C 4.445119 0.600809 0.341794 0.002659 -0.011119 14 O 0.600809 7.931676 -0.063678 -0.000087 -0.000129 15 H 0.341794 -0.063678 0.699130 -0.000435 0.019183 16 H 0.002659 -0.000087 -0.000435 0.577252 -0.038153 17 H -0.011119 -0.000129 0.019183 -0.038153 0.602770 Mulliken charges: 1 1 C -0.050239 2 C -0.087397 3 C -0.452640 4 H 0.155941 5 H 0.144776 6 H 0.146861 7 C -0.445983 8 H 0.146570 9 H 0.140980 10 H 0.172247 11 H 0.134687 12 O -0.400259 13 C 0.396149 14 O -0.402790 15 H 0.101460 16 H 0.158135 17 H 0.141501 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.249397 2 C 0.047291 3 C -0.005062 7 C 0.013815 12 O -0.400259 13 C 0.497608 14 O -0.402790 Electronic spatial extent (au): = 1059.4635 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6303 Y= -2.0062 Z= 0.0473 Tot= 4.1480 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.9017 YY= -42.1660 ZZ= -42.4085 XY= -3.5906 XZ= 0.6555 YZ= -0.3466 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.7429 YY= 3.9928 ZZ= 3.7502 XY= -3.5906 XZ= 0.6555 YZ= -0.3466 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -27.8019 YYY= -0.7471 ZZZ= 1.9769 XYY= 6.6322 XXY= -6.6047 XXZ= 4.3400 XZZ= 3.0615 YZZ= 0.0582 YYZ= -0.5654 XYZ= 0.6644 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1150.5956 YYYY= -234.6911 ZZZZ= -103.1684 XXXY= -20.2844 XXXZ= 22.6592 YYYX= 2.2403 YYYZ= 0.4413 ZZZX= -3.8892 ZZZY= -0.8173 XXYY= -207.2438 XXZZ= -182.7383 YYZZ= -57.5141 XXYZ= -0.7819 YYXZ= -0.4043 ZZXY= -0.5251 N-N= 3.094799577071D+02 E-N=-1.427582081659D+03 KE= 3.437973865996D+02 B after Tr= 0.049030 -0.195972 -0.091543 Rot= 0.999303 0.014242 -0.009945 0.033031 Ang= 4.28 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,3,B4,2,A3,1,D2,0 H,3,B5,2,A4,1,D3,0 C,2,B6,1,A5,3,D4,0 H,7,B7,2,A6,1,D5,0 H,7,B8,2,A7,1,D6,0 H,7,B9,2,A8,1,D7,0 H,2,B10,1,A9,3,D8,0 O,1,B11,2,A10,3,D9,0 C,12,B12,1,A11,2,D10,0 O,13,B13,12,A12,1,D11,0 H,13,B14,12,A13,1,D12,0 H,1,B15,2,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 Variables: B1=1.53089991 B2=1.53572361 B3=1.09521183 B4=1.09676808 B5=1.09752832 B6=1.53422513 B7=1.09568451 B8=1.09784719 B9=1.09383453 B10=1.10028134 B11=1.44026751 B12=1.34863151 B13=1.20036466 B14=1.10820114 B15=1.09524645 B16=1.09880029 A1=109.56860508 A2=110.61558474 A3=111.84529416 A4=111.09473741 A5=111.47617454 A6=110.73274204 A7=110.79078754 A8=111.20557919 A9=107.11957743 A10=111.58510895 A11=118.07605142 A12=122.97210351 A13=112.99759654 A14=110.86696622 A15=110.79361805 D1=-178.17134152 D2=-58.07018408 D3=62.51995994 D4=124.26934501 D5=176.88960682 D6=-63.64172878 D7=56.42608542 D8=-117.31482454 D9=178.01457421 D10=-103.23355887 D11=176.89876614 D12=-3.70682388 D13=-64.34423696 D14=55.6148203 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\\Isobutyl formate\ \0,1\C,-0.3480199316,0.2303424843,0.3220691732\C,-0.0087543103,0.37607 3269,1.8077730139\C,1.4630963986,0.0032716501,2.0382539292\H,1.7159271 664,0.0704445947,3.1017638484\H,1.6819064351,-1.0190173708,1.706670539 \H,2.1324329902,0.6835587268,1.4962516852\C,-0.3257711427,1.7868840227 ,2.3205693734\H,-0.1304815857,1.8616450252,3.3961145\H,0.2986418272,2. 5348492837,1.8146791968\H,-1.3734269851,2.0463296328,2.1428639975\H,-0 .6375337769,-0.3417325706,2.3555048717\O,-1.7337340883,0.5258636081,0. 0635463655\C,-2.5749848731,-0.5074698285,-0.1446028203\O,-3.7548502817 ,-0.3654525887,-0.3137892018\H,-2.0610744169,-1.4892734914,-0.15281069 78\H,0.2259608118,0.9421311824,-0.280813694\H,-0.1148897463,-0.7827794 238,-0.0337347007\\Version=EM64L-G09RevD.01\State=1-A\HF=-347.003496\R MSD=7.009e-09\RMSF=1.696e-06\Dipole=1.5528139,-0.3192945,0.3874796\Qua drupole=-5.3187478,3.0588857,2.2598621,-0.2838943,-3.2550257,0.4909335 \PG=C01 [X(C5H10O2)]\\@ THERE'S SMALL CHOICE IN A BOWL OF ROTTEN APPLES. SHAKESPEARE Job cpu time: 0 days 0 hours 10 minutes 29.1 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Jan 26 18:59:59 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-13362/324306/Gau-24256.chk" ---------------- Isobutyl formate ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.38349346,0.1405748803,0.3103381834 C,0,-0.0442278387,0.286305665,1.7960420242 C,0,1.4276228701,-0.0864959538,2.0265229395 H,0,1.6804536379,-0.0193230093,3.0900328587 H,0,1.6464329067,-1.1087849748,1.6949395492 H,0,2.0969594617,0.5937911229,1.4845206955 C,0,-0.3612446711,1.6971164187,2.3088383837 H,0,-0.1659551141,1.7718774212,3.3843835103 H,0,0.2631682988,2.4450816797,1.8029482071 H,0,-1.4089005135,1.9565620288,2.1311330078 H,0,-0.6730073053,-0.4315001746,2.343773882 O,0,-1.7692076167,0.4360960041,0.0518153758 C,0,-2.6104584015,-0.5972374325,-0.15633381 O,0,-3.7903238102,-0.4552201927,-0.3255201915 H,0,-2.0965479453,-1.5790410954,-0.1645416875 H,0,0.1904872834,0.8523635785,-0.2925446837 H,0,-0.1503632748,-0.8725470277,-0.0454656904 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5309 calculate D2E/DX2 analytically ! ! R2 R(1,12) 1.4403 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.0952 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.0988 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5357 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.5342 calculate D2E/DX2 analytically ! ! R7 R(2,11) 1.1003 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.0952 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.0968 calculate D2E/DX2 analytically ! ! R10 R(3,6) 1.0975 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.0957 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.0978 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0938 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.3486 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.2004 calculate D2E/DX2 analytically ! ! R16 R(13,15) 1.1082 calculate D2E/DX2 analytically ! ! A1 A(2,1,12) 111.5851 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 110.867 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 110.7936 calculate D2E/DX2 analytically ! ! A4 A(12,1,16) 105.7871 calculate D2E/DX2 analytically ! ! A5 A(12,1,17) 109.5844 calculate D2E/DX2 analytically ! ! A6 A(16,1,17) 108.046 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 109.5686 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 111.4762 calculate D2E/DX2 analytically ! ! A9 A(1,2,11) 107.1196 calculate D2E/DX2 analytically ! ! A10 A(3,2,7) 111.7834 calculate D2E/DX2 analytically ! ! A11 A(3,2,11) 108.3381 calculate D2E/DX2 analytically ! ! A12 A(7,2,11) 108.3871 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 110.6156 calculate D2E/DX2 analytically ! ! A14 A(2,3,5) 111.8453 calculate D2E/DX2 analytically ! ! A15 A(2,3,6) 111.0947 calculate D2E/DX2 analytically ! ! A16 A(4,3,5) 107.7395 calculate D2E/DX2 analytically ! ! A17 A(4,3,6) 107.5021 calculate D2E/DX2 analytically ! ! A18 A(5,3,6) 107.8649 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 110.7327 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 110.7908 calculate D2E/DX2 analytically ! ! A21 A(2,7,10) 111.2056 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 107.7264 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 108.3005 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 107.9562 calculate D2E/DX2 analytically ! ! A25 A(1,12,13) 118.0761 calculate D2E/DX2 analytically ! ! A26 A(12,13,14) 122.9721 calculate D2E/DX2 analytically ! ! A27 A(12,13,15) 112.9976 calculate D2E/DX2 analytically ! ! A28 A(14,13,15) 124.0273 calculate D2E/DX2 analytically ! ! D1 D(12,1,2,3) 178.0146 calculate D2E/DX2 analytically ! ! D2 D(12,1,2,7) -57.7161 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,11) 60.6997 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,3) -64.3442 calculate D2E/DX2 analytically ! ! D5 D(16,1,2,7) 59.9251 calculate D2E/DX2 analytically ! ! D6 D(16,1,2,11) 178.3409 calculate D2E/DX2 analytically ! ! D7 D(17,1,2,3) 55.6148 calculate D2E/DX2 analytically ! ! D8 D(17,1,2,7) 179.8842 calculate D2E/DX2 analytically ! ! D9 D(17,1,2,11) -61.7 calculate D2E/DX2 analytically ! ! D10 D(2,1,12,13) -103.2336 calculate D2E/DX2 analytically ! ! D11 D(16,1,12,13) 136.107 calculate D2E/DX2 analytically ! ! D12 D(17,1,12,13) 19.8576 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) -178.1713 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,5) -58.0702 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,6) 62.52 calculate D2E/DX2 analytically ! ! D16 D(7,2,3,4) 57.7387 calculate D2E/DX2 analytically ! ! D17 D(7,2,3,5) 177.8399 calculate D2E/DX2 analytically ! ! D18 D(7,2,3,6) -61.57 calculate D2E/DX2 analytically ! ! D19 D(11,2,3,4) -61.6234 calculate D2E/DX2 analytically ! ! D20 D(11,2,3,5) 58.4778 calculate D2E/DX2 analytically ! ! D21 D(11,2,3,6) 179.068 calculate D2E/DX2 analytically ! ! D22 D(1,2,7,8) 176.8896 calculate D2E/DX2 analytically ! ! D23 D(1,2,7,9) -63.6417 calculate D2E/DX2 analytically ! ! D24 D(1,2,7,10) 56.4261 calculate D2E/DX2 analytically ! ! D25 D(3,2,7,8) -60.0973 calculate D2E/DX2 analytically ! ! D26 D(3,2,7,9) 59.3714 calculate D2E/DX2 analytically ! ! D27 D(3,2,7,10) 179.4392 calculate D2E/DX2 analytically ! ! D28 D(11,2,7,8) 59.2359 calculate D2E/DX2 analytically ! ! D29 D(11,2,7,9) 178.7046 calculate D2E/DX2 analytically ! ! D30 D(11,2,7,10) -61.2276 calculate D2E/DX2 analytically ! ! D31 D(1,12,13,14) 176.8988 calculate D2E/DX2 analytically ! ! D32 D(1,12,13,15) -3.7068 calculate D2E/DX2 analytically ! ! D33 D(12,13,14,15) 179.3274 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 -0.383493 0.140575 0.310338 2 6 0 -0.044228 0.286306 1.796042 3 6 0 1.427623 -0.086496 2.026523 4 1 0 1.680454 -0.019323 3.090033 5 1 0 1.646433 -1.108785 1.694940 6 1 0 2.096959 0.593791 1.484521 7 6 0 -0.361245 1.697116 2.308838 8 1 0 -0.165955 1.771877 3.384384 9 1 0 0.263168 2.445082 1.802948 10 1 0 -1.408901 1.956562 2.131133 11 1 0 -0.673007 -0.431500 2.343774 12 8 0 -1.769208 0.436096 0.051815 13 6 0 -2.610458 -0.597237 -0.156334 14 8 0 -3.790324 -0.455220 -0.325520 15 1 0 -2.096548 -1.579041 -0.164542 16 1 0 0.190487 0.852364 -0.292545 17 1 0 -0.150363 -0.872547 -0.045466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530900 0.000000 3 C 2.505393 1.535724 0.000000 4 H 3.465855 2.177693 1.095212 0.000000 5 H 2.756560 2.194273 1.096768 1.770415 0.000000 6 H 2.781503 2.185469 1.097528 1.768348 1.773701 7 C 2.533243 1.534225 2.541854 2.779381 3.504386 8 H 3.486865 2.178203 2.799433 2.589260 3.799630 9 H 2.820781 2.180563 2.795501 3.120669 3.815109 10 H 2.768495 2.182745 3.497270 3.790478 4.349906 11 H 2.132123 1.100281 2.152283 2.503112 2.501900 12 O 1.440268 2.457706 3.793718 4.619344 4.093057 13 C 2.391970 3.343345 4.618638 5.411544 4.670120 14 O 3.516501 4.368538 5.735419 6.464164 5.836757 15 H 2.473286 3.396384 4.410015 5.224052 4.205796 16 H 1.095246 2.176627 2.791064 3.797587 3.148964 17 H 1.098800 2.178384 2.720488 3.729777 2.512627 6 7 8 9 10 6 H 0.000000 7 C 2.817729 0.000000 8 H 3.180904 1.095685 0.000000 9 H 2.625160 1.097847 1.771522 0.000000 10 H 3.816583 1.093835 1.774728 1.772617 0.000000 11 H 3.076078 2.151610 2.488944 3.073051 2.507907 12 O 4.126107 2.943923 3.932015 3.351573 2.601000 13 C 5.125499 4.049703 4.911719 4.620846 3.632924 14 O 6.247942 4.830215 5.644413 5.419680 4.186050 15 H 5.002610 4.456691 5.248877 5.062889 4.271238 16 H 2.619057 2.790199 3.806883 2.633083 3.106688 17 H 3.088926 3.491474 4.330946 3.820249 3.784885 11 12 13 14 15 11 H 0.000000 12 O 2.684670 0.000000 13 C 3.167290 1.348632 0.000000 14 O 4.104066 2.240923 1.200365 0.000000 15 H 3.104024 2.052983 1.108201 2.039060 0.000000 16 H 3.056813 2.032798 3.156769 4.190193 3.340456 17 H 2.485185 2.083907 2.477934 3.674494 2.073873 16 17 16 H 0.000000 17 H 1.775540 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 -0.177206 -0.576528 0.598409 2 6 0 -1.248627 0.002561 -0.329152 3 6 0 -2.518159 -0.857835 -0.248821 4 1 0 -3.285776 -0.477185 -0.930993 5 1 0 -2.320716 -1.902689 -0.517514 6 1 0 -2.940792 -0.844730 0.763986 7 6 0 -1.536709 1.474158 -0.004717 8 1 0 -2.263992 1.891643 -0.709905 9 1 0 -1.954226 1.575975 1.005521 10 1 0 -0.624877 2.076243 -0.055013 11 1 0 -0.855037 -0.056075 -1.354953 12 8 0 1.050665 0.172397 0.522160 13 6 0 2.072449 -0.354007 -0.183293 14 8 0 3.114545 0.218038 -0.349650 15 1 0 1.850153 -1.365232 -0.578411 16 1 0 -0.495661 -0.520918 1.644859 17 1 0 0.018749 -1.630601 0.357797 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0997571 1.2431763 1.1314658 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 309.4799577071 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= 3.98D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/324306/Gau-24256.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) = -347.003495963 A.U. after 1 cycles NFock= 1 Conv=0.45D-08 -V/T= 2.0093 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= 4.89D+01 3.72D+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= 1.08D+01 9.61D-01. 51 vectors produced by pass 2 Test12= 5.03D-15 1.85D-09 XBig12= 9.64D-02 6.87D-02. 51 vectors produced by pass 3 Test12= 5.03D-15 1.85D-09 XBig12= 2.97D-04 2.97D-03. 51 vectors produced by pass 4 Test12= 5.03D-15 1.85D-09 XBig12= 2.28D-07 6.68D-05. 23 vectors produced by pass 5 Test12= 5.03D-15 1.85D-09 XBig12= 1.65D-10 1.97D-06. 3 vectors produced by pass 6 Test12= 5.03D-15 1.85D-09 XBig12= 1.02D-13 7.02D-08. InvSVY: IOpt=1 It= 1 EMax= 1.59D-15 Solved reduced A of dimension 281 with 54 vectors. Isotropic polarizability for W= 0.000000 59.60 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 -- -19.19860 -19.14104 -10.31772 -10.25581 -10.20711 Alpha occ. eigenvalues -- -10.19063 -10.18107 -1.10245 -1.02568 -0.81897 Alpha occ. eigenvalues -- -0.71369 -0.69507 -0.62005 -0.58523 -0.53554 Alpha occ. eigenvalues -- -0.49036 -0.47130 -0.45002 -0.42736 -0.41303 Alpha occ. eigenvalues -- -0.40557 -0.39403 -0.36756 -0.36022 -0.34591 Alpha occ. eigenvalues -- -0.34061 -0.29713 -0.27831 Alpha virt. eigenvalues -- 0.00672 0.07399 0.09822 0.11365 0.12354 Alpha virt. eigenvalues -- 0.13989 0.15273 0.15485 0.16344 0.16908 Alpha virt. eigenvalues -- 0.19481 0.19913 0.22166 0.23076 0.24823 Alpha virt. eigenvalues -- 0.29092 0.33506 0.47614 0.49166 0.49870 Alpha virt. eigenvalues -- 0.50759 0.51781 0.55470 0.58214 0.63664 Alpha virt. eigenvalues -- 0.66486 0.67579 0.69133 0.70010 0.72357 Alpha virt. eigenvalues -- 0.73237 0.80267 0.82792 0.84219 0.84664 Alpha virt. eigenvalues -- 0.86521 0.88045 0.88664 0.89255 0.92007 Alpha virt. eigenvalues -- 0.93358 0.94141 0.95751 0.97297 1.00846 Alpha virt. eigenvalues -- 1.04242 1.05687 1.09690 1.11746 1.27081 Alpha virt. eigenvalues -- 1.35311 1.38771 1.41603 1.44818 1.46646 Alpha virt. eigenvalues -- 1.51454 1.57639 1.62386 1.63223 1.71620 Alpha virt. eigenvalues -- 1.74712 1.78196 1.81487 1.84443 1.87018 Alpha virt. eigenvalues -- 1.87500 1.90525 1.93763 1.98583 2.00869 Alpha virt. eigenvalues -- 2.04615 2.07838 2.12069 2.17376 2.20054 Alpha virt. eigenvalues -- 2.23438 2.24351 2.26903 2.37241 2.44504 Alpha virt. eigenvalues -- 2.49034 2.50847 2.53063 2.64506 2.67108 Alpha virt. eigenvalues -- 2.71566 2.74642 2.83413 2.96758 3.10716 Alpha virt. eigenvalues -- 3.86030 3.97822 4.16154 4.25945 4.27790 Alpha virt. eigenvalues -- 4.35821 4.56713 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.917613 0.371358 -0.044361 0.004213 -0.004121 -0.006289 2 C 0.371358 4.927600 0.351998 -0.025279 -0.030815 -0.034531 3 C -0.044361 0.351998 5.121700 0.372303 0.370115 0.373690 4 H 0.004213 -0.025279 0.372303 0.555979 -0.028884 -0.030152 5 H -0.004121 -0.030815 0.370115 -0.028884 0.574286 -0.031537 6 H -0.006289 -0.034531 0.373690 -0.030152 -0.031537 0.572514 7 C -0.049251 0.381393 -0.050925 -0.003298 0.005040 -0.005221 8 H 0.004940 -0.030303 -0.003905 0.003788 -0.000032 -0.000227 9 H -0.005340 -0.036530 -0.005175 -0.000268 -0.000024 0.004864 10 H -0.007044 -0.028628 0.004965 -0.000044 -0.000166 -0.000024 11 H -0.045028 0.374565 -0.039886 -0.003923 -0.003232 0.005573 12 O 0.198326 -0.042478 0.002778 -0.000054 0.000013 -0.000001 13 C -0.012515 -0.003012 0.000040 -0.000004 -0.000015 0.000005 14 O 0.002793 -0.000060 0.000000 0.000000 0.000000 0.000000 15 H -0.001941 -0.000886 0.000001 0.000001 0.000000 -0.000001 16 H 0.373068 -0.045678 -0.000701 -0.000198 -0.000243 0.004989 17 H 0.353818 -0.041318 0.000004 -0.000121 0.004839 -0.000514 7 8 9 10 11 12 1 C -0.049251 0.004940 -0.005340 -0.007044 -0.045028 0.198326 2 C 0.381393 -0.030303 -0.036530 -0.028628 0.374565 -0.042478 3 C -0.050925 -0.003905 -0.005175 0.004965 -0.039886 0.002778 4 H -0.003298 0.003788 -0.000268 -0.000044 -0.003923 -0.000054 5 H 0.005040 -0.000032 -0.000024 -0.000166 -0.003232 0.000013 6 H -0.005221 -0.000227 0.004864 -0.000024 0.005573 -0.000001 7 C 5.100877 0.373073 0.372921 0.373343 -0.046664 -0.003380 8 H 0.373073 0.568893 -0.031048 -0.027874 -0.003740 0.000059 9 H 0.372921 -0.031048 0.577739 -0.028649 0.005633 -0.000124 10 H 0.373343 -0.027874 -0.028649 0.534976 -0.002228 0.008387 11 H -0.046664 -0.003740 0.005633 -0.002228 0.620582 0.000114 12 O -0.003380 0.000059 -0.000124 0.008387 0.000114 8.228243 13 C -0.000065 -0.000012 0.000009 0.000320 0.002296 0.237542 14 O 0.000008 0.000000 0.000000 -0.000030 -0.000101 -0.068411 15 H 0.000050 0.000003 0.000000 0.000065 0.000170 -0.094916 16 H -0.007722 -0.000045 0.005070 0.000213 0.006280 -0.034405 17 H 0.005804 -0.000143 -0.000058 0.000169 -0.005098 -0.031434 13 14 15 16 17 1 C -0.012515 0.002793 -0.001941 0.373068 0.353818 2 C -0.003012 -0.000060 -0.000886 -0.045678 -0.041318 3 C 0.000040 0.000000 0.000001 -0.000701 0.000004 4 H -0.000004 0.000000 0.000001 -0.000198 -0.000121 5 H -0.000015 0.000000 0.000000 -0.000243 0.004839 6 H 0.000005 0.000000 -0.000001 0.004989 -0.000514 7 C -0.000065 0.000008 0.000050 -0.007722 0.005804 8 H -0.000012 0.000000 0.000003 -0.000045 -0.000143 9 H 0.000009 0.000000 0.000000 0.005070 -0.000058 10 H 0.000320 -0.000030 0.000065 0.000213 0.000169 11 H 0.002296 -0.000101 0.000170 0.006280 -0.005098 12 O 0.237542 -0.068411 -0.094916 -0.034405 -0.031434 13 C 4.445120 0.600809 0.341794 0.002659 -0.011119 14 O 0.600809 7.931676 -0.063678 -0.000087 -0.000129 15 H 0.341794 -0.063678 0.699130 -0.000435 0.019183 16 H 0.002659 -0.000087 -0.000435 0.577252 -0.038153 17 H -0.011119 -0.000129 0.019183 -0.038153 0.602770 Mulliken charges: 1 1 C -0.050239 2 C -0.087396 3 C -0.452641 4 H 0.155941 5 H 0.144776 6 H 0.146861 7 C -0.445983 8 H 0.146570 9 H 0.140980 10 H 0.172247 11 H 0.134687 12 O -0.400258 13 C 0.396148 14 O -0.402790 15 H 0.101460 16 H 0.158135 17 H 0.141501 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.249397 2 C 0.047291 3 C -0.005063 7 C 0.013815 12 O -0.400258 13 C 0.497608 14 O -0.402790 APT charges: 1 1 C 0.532200 2 C 0.098467 3 C 0.067627 4 H -0.021610 5 H -0.027612 6 H -0.019673 7 C 0.053891 8 H -0.025533 9 H -0.022247 10 H 0.005607 11 H -0.070108 12 O -0.877830 13 C 1.178144 14 O -0.735843 15 H -0.042680 16 H -0.038700 17 H -0.054099 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.439401 2 C 0.028358 3 C -0.001268 7 C 0.011718 12 O -0.877830 13 C 1.135463 14 O -0.735843 Electronic spatial extent (au): = 1059.4635 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6303 Y= -2.0062 Z= 0.0473 Tot= 4.1480 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.9017 YY= -42.1660 ZZ= -42.4085 XY= -3.5906 XZ= 0.6555 YZ= -0.3466 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.7429 YY= 3.9928 ZZ= 3.7502 XY= -3.5906 XZ= 0.6555 YZ= -0.3466 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -27.8018 YYY= -0.7471 ZZZ= 1.9769 XYY= 6.6322 XXY= -6.6047 XXZ= 4.3400 XZZ= 3.0615 YZZ= 0.0582 YYZ= -0.5654 XYZ= 0.6644 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1150.5956 YYYY= -234.6911 ZZZZ= -103.1684 XXXY= -20.2844 XXXZ= 22.6592 YYYX= 2.2403 YYYZ= 0.4413 ZZZX= -3.8892 ZZZY= -0.8173 XXYY= -207.2438 XXZZ= -182.7383 YYZZ= -57.5141 XXYZ= -0.7819 YYXZ= -0.4043 ZZXY= -0.5251 N-N= 3.094799577071D+02 E-N=-1.427582073789D+03 KE= 3.437973832594D+02 Exact polarizability: 74.184 2.500 55.675 -4.118 0.887 48.936 Approx polarizability: 96.183 6.485 75.965 -8.810 1.619 71.632 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 --- -12.4958 -4.3883 -0.0014 -0.0012 -0.0010 6.4151 Low frequencies --- 45.9681 83.3668 145.9658 Diagonal vibrational polarizability: 18.3615617 10.3597047 26.4132997 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 -- 45.7714 83.3158 145.9636 Red. masses -- 4.6435 3.0034 2.5150 Frc consts -- 0.0057 0.0123 0.0316 IR Inten -- 0.5019 2.4850 17.9566 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 0.16 0.00 -0.14 -0.12 -0.01 -0.05 0.02 2 6 0.11 -0.04 0.01 -0.04 -0.07 -0.04 0.02 -0.01 0.00 3 6 0.05 0.03 -0.09 -0.12 0.08 0.16 -0.03 0.04 -0.06 4 1 0.15 0.03 -0.20 -0.14 0.09 0.19 0.02 0.10 -0.08 5 1 0.03 0.01 0.00 -0.27 0.03 0.25 -0.07 0.04 -0.07 6 1 -0.07 0.12 -0.14 -0.03 0.24 0.20 -0.07 0.05 -0.08 7 6 0.15 -0.01 -0.10 0.16 -0.02 -0.09 0.08 -0.01 0.03 8 1 0.26 0.00 -0.21 0.08 0.00 0.01 0.10 0.04 0.03 9 1 0.04 0.07 -0.16 0.35 0.10 -0.02 0.06 -0.01 0.03 10 1 0.20 -0.06 -0.03 0.21 -0.11 -0.29 0.10 -0.05 0.06 11 1 0.21 -0.12 0.06 -0.16 -0.16 -0.08 0.05 -0.01 0.02 12 8 0.03 -0.11 0.29 -0.04 -0.07 -0.02 -0.04 -0.01 -0.03 13 6 -0.15 0.08 -0.11 0.03 0.06 -0.02 0.08 -0.09 0.20 14 8 -0.16 0.09 -0.14 0.01 0.14 0.11 -0.10 0.12 -0.15 15 1 -0.27 0.21 -0.39 0.11 0.09 -0.15 0.34 -0.36 0.74 16 1 -0.13 0.02 0.12 0.00 -0.28 -0.11 -0.01 -0.05 0.01 17 1 -0.04 -0.07 0.23 0.04 -0.10 -0.25 0.00 -0.04 0.00 4 5 6 A A A Frequencies -- 218.6105 237.7274 269.2893 Red. masses -- 1.0377 1.1435 3.1124 Frc consts -- 0.0292 0.0381 0.1330 IR Inten -- 0.0898 0.1010 0.5917 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.01 0.02 0.00 0.02 0.12 2 6 0.00 0.00 -0.01 -0.01 -0.03 0.03 0.01 -0.11 0.05 3 6 0.00 -0.01 0.03 -0.04 0.03 0.00 -0.05 -0.03 -0.10 4 1 -0.18 0.25 0.38 0.11 -0.12 -0.25 -0.01 0.18 -0.03 5 1 -0.09 0.09 -0.38 -0.03 -0.05 0.30 -0.13 0.02 -0.33 6 1 0.28 -0.35 0.16 -0.24 0.30 -0.09 -0.07 -0.22 -0.10 7 6 0.01 0.01 -0.03 0.00 -0.02 0.02 0.21 -0.08 0.07 8 1 0.27 0.09 -0.26 0.34 0.11 -0.25 0.15 0.02 0.20 9 1 -0.32 0.00 -0.17 -0.43 -0.07 -0.15 0.40 -0.03 0.15 10 1 0.07 -0.07 0.28 0.08 -0.11 0.46 0.28 -0.21 -0.07 11 1 -0.01 -0.02 -0.01 0.02 -0.03 0.04 0.08 -0.13 0.08 12 8 0.00 -0.01 0.00 0.00 0.01 -0.05 -0.09 0.16 -0.15 13 6 0.00 0.00 0.00 0.02 0.01 -0.03 -0.08 0.06 -0.04 14 8 0.00 0.01 0.00 0.02 0.01 0.02 -0.01 -0.05 0.05 15 1 0.01 0.00 0.00 0.02 0.02 -0.05 -0.14 0.08 -0.06 16 1 -0.01 0.01 0.00 0.06 0.00 0.03 0.06 0.22 0.12 17 1 -0.01 0.00 0.01 0.02 -0.02 0.03 0.08 -0.01 0.32 7 8 9 A A A Frequencies -- 321.4022 372.4134 430.5303 Red. masses -- 2.4027 3.3984 2.0650 Frc consts -- 0.1462 0.2777 0.2255 IR Inten -- 0.6426 0.9388 0.1126 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.12 -0.07 0.00 0.11 0.05 -0.08 -0.02 2 6 0.00 -0.06 0.08 -0.05 0.09 0.14 -0.09 0.01 0.15 3 6 -0.15 0.12 -0.07 0.07 -0.10 -0.02 -0.08 -0.08 -0.04 4 1 -0.04 0.44 -0.02 0.07 -0.25 -0.10 0.01 -0.06 -0.14 5 1 -0.38 0.13 -0.28 0.36 -0.03 -0.06 0.06 -0.02 -0.16 6 1 -0.18 0.02 -0.09 -0.05 -0.28 -0.07 -0.26 -0.26 -0.12 7 6 -0.13 -0.06 -0.04 0.03 0.17 -0.03 0.01 0.09 -0.04 8 1 -0.27 -0.27 -0.02 0.05 0.10 -0.10 0.10 0.03 -0.18 9 1 -0.05 0.00 -0.02 0.07 0.40 -0.04 0.00 0.39 -0.08 10 1 -0.23 0.08 -0.22 0.09 0.07 -0.18 0.09 -0.04 -0.17 11 1 0.05 -0.09 0.10 0.03 0.07 0.17 -0.11 0.02 0.14 12 8 0.08 -0.06 -0.01 -0.02 -0.18 -0.16 0.01 0.07 0.06 13 6 0.10 0.00 -0.04 0.04 -0.09 -0.09 0.01 0.05 0.04 14 8 0.08 0.05 -0.01 -0.04 0.12 0.09 0.06 -0.06 -0.06 15 1 0.13 0.01 -0.10 0.20 -0.10 -0.16 -0.06 0.06 0.06 16 1 0.11 0.13 0.13 0.08 0.17 0.15 0.16 -0.47 0.03 17 1 -0.01 -0.05 0.23 -0.27 -0.06 0.18 0.15 0.03 -0.40 10 11 12 A A A Frequencies -- 448.1635 680.5696 830.5835 Red. masses -- 2.8085 6.0214 2.6879 Frc consts -- 0.3323 1.6432 1.0925 IR Inten -- 2.5354 9.9526 3.0178 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.14 0.02 0.30 0.21 -0.12 -0.12 0.15 -0.09 2 6 0.16 0.01 0.11 -0.02 -0.02 0.03 -0.08 0.04 0.14 3 6 0.15 0.13 0.02 -0.10 -0.05 -0.01 0.12 0.10 0.04 4 1 0.19 0.24 0.04 0.05 0.10 -0.10 0.32 0.19 -0.13 5 1 0.04 0.12 -0.01 -0.18 -0.04 -0.10 0.26 0.17 -0.14 6 1 0.14 0.13 0.02 -0.27 -0.10 -0.08 -0.16 -0.10 -0.08 7 6 -0.07 -0.01 -0.04 0.00 -0.03 0.00 0.02 -0.23 -0.02 8 1 -0.14 -0.33 -0.16 0.05 0.03 -0.02 0.12 -0.26 -0.12 9 1 -0.17 0.05 -0.09 0.02 0.04 0.00 0.04 0.00 -0.03 10 1 -0.23 0.23 -0.11 0.05 -0.10 -0.01 0.12 -0.40 -0.14 11 1 0.24 0.02 0.13 -0.21 0.00 -0.05 -0.20 0.01 0.09 12 8 -0.10 0.04 -0.10 0.23 0.03 0.01 -0.01 -0.02 0.02 13 6 -0.10 -0.01 0.00 -0.10 -0.23 -0.05 0.02 -0.01 0.00 14 8 -0.09 -0.02 0.05 -0.29 0.06 0.15 0.02 0.01 -0.01 15 1 -0.09 -0.02 0.02 -0.11 -0.22 -0.07 0.03 0.00 -0.01 16 1 0.18 -0.42 0.06 0.33 0.03 -0.10 -0.08 -0.01 -0.07 17 1 0.15 -0.06 -0.26 0.32 0.23 -0.21 -0.24 0.17 -0.30 13 14 15 A A A Frequencies -- 913.8450 942.3946 968.3320 Red. masses -- 1.4141 1.2196 1.6517 Frc consts -- 0.6958 0.6382 0.9125 IR Inten -- 9.2462 1.3260 1.7319 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.13 -0.02 0.03 0.00 0.08 -0.11 0.03 2 6 -0.05 0.04 -0.03 0.05 0.03 0.01 -0.11 0.05 -0.03 3 6 -0.01 0.02 -0.04 -0.06 0.00 0.06 -0.01 0.13 -0.01 4 1 -0.23 -0.15 0.11 0.08 -0.06 -0.13 -0.24 -0.37 -0.03 5 1 0.06 0.00 0.10 0.22 0.10 -0.15 0.61 0.24 0.00 6 1 0.24 0.09 0.06 -0.32 -0.31 -0.05 0.08 -0.19 0.02 7 6 -0.02 -0.05 -0.06 0.07 0.02 -0.05 0.00 -0.06 -0.01 8 1 -0.04 0.26 0.15 -0.15 -0.05 0.13 0.00 -0.10 -0.04 9 1 0.13 -0.27 0.03 -0.04 -0.49 -0.04 -0.03 -0.04 -0.03 10 1 0.08 -0.19 0.07 -0.16 0.39 0.23 0.00 -0.05 -0.04 11 1 0.29 -0.09 0.11 -0.06 -0.36 -0.01 -0.26 0.07 -0.09 12 8 0.02 0.02 -0.01 -0.01 -0.01 0.00 0.03 0.03 0.00 13 6 0.02 -0.04 -0.03 0.00 0.01 0.00 -0.01 0.00 0.01 14 8 0.00 0.01 0.01 0.01 0.00 0.00 -0.02 0.00 0.01 15 1 0.02 -0.03 -0.05 0.00 0.00 0.00 -0.02 0.00 0.02 16 1 0.18 -0.44 0.22 0.01 -0.06 0.01 0.06 0.14 0.01 17 1 -0.03 0.15 -0.39 -0.06 0.04 -0.11 0.16 -0.16 0.31 16 17 18 A A A Frequencies -- 981.1095 1036.9005 1049.3665 Red. masses -- 1.5590 2.0329 3.5816 Frc consts -- 0.8842 1.2877 2.3237 IR Inten -- 2.2787 14.2739 36.1004 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 0.02 -0.10 -0.06 0.00 0.22 0.14 0.00 2 6 -0.08 -0.07 -0.03 -0.01 -0.03 -0.01 0.01 0.06 0.01 3 6 0.11 0.04 0.04 0.03 0.00 0.01 -0.05 -0.01 -0.02 4 1 0.36 0.27 -0.10 0.08 0.05 -0.02 -0.15 -0.09 0.04 5 1 -0.01 0.06 -0.14 0.00 0.01 -0.03 -0.01 -0.02 0.04 6 1 -0.14 0.00 -0.07 -0.03 0.00 -0.01 0.04 0.00 0.02 7 6 -0.09 0.07 -0.05 0.00 0.02 0.01 -0.01 -0.05 -0.03 8 1 -0.04 0.59 0.20 -0.01 -0.03 -0.01 0.02 0.09 0.02 9 1 0.16 -0.11 0.08 -0.03 0.03 0.00 0.07 -0.07 0.01 10 1 0.13 -0.25 0.10 -0.02 0.06 0.00 0.05 -0.13 -0.01 11 1 -0.23 -0.29 -0.07 -0.05 -0.06 -0.02 0.08 0.14 0.03 12 8 -0.01 -0.02 0.00 0.06 0.10 -0.03 -0.16 -0.18 -0.06 13 6 -0.01 0.02 0.01 0.10 -0.14 0.15 0.00 0.08 0.24 14 8 0.00 -0.01 0.00 -0.04 0.04 -0.03 0.02 -0.02 -0.07 15 1 -0.01 0.01 0.03 -0.31 0.32 -0.81 -0.31 0.43 -0.50 16 1 0.06 0.01 0.02 -0.15 -0.04 -0.02 0.34 0.14 0.04 17 1 0.07 -0.05 0.09 -0.03 -0.05 0.03 0.04 0.10 -0.03 19 20 21 A A A Frequencies -- 1145.0635 1162.6017 1209.0212 Red. masses -- 2.7356 2.1580 1.7880 Frc consts -- 2.1133 1.7185 1.5399 IR Inten -- 156.3049 87.1787 22.4815 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.14 -0.04 0.06 -0.03 0.10 -0.01 0.01 -0.11 2 6 0.07 0.17 0.03 0.10 0.14 -0.10 0.15 -0.08 0.07 3 6 -0.04 -0.07 0.04 -0.05 -0.04 0.10 -0.08 0.07 0.01 4 1 0.07 0.08 0.00 0.17 0.06 -0.11 -0.20 -0.26 -0.04 5 1 -0.18 -0.07 -0.04 -0.07 0.02 -0.16 0.29 0.12 0.04 6 1 -0.19 -0.03 -0.02 -0.42 -0.21 -0.05 0.00 -0.24 0.04 7 6 -0.04 -0.07 -0.08 -0.04 -0.06 -0.01 -0.10 0.02 0.00 8 1 0.00 0.21 0.06 0.09 0.10 -0.05 0.05 0.33 0.03 9 1 0.16 -0.23 0.02 0.08 0.06 0.02 0.16 0.16 0.09 10 1 0.10 -0.26 0.04 0.09 -0.27 -0.09 0.10 -0.28 0.00 11 1 0.22 0.29 0.09 -0.07 0.48 -0.18 0.48 -0.21 0.20 12 8 0.17 0.01 -0.07 -0.10 0.04 0.03 -0.03 0.02 0.03 13 6 -0.09 0.11 0.09 0.06 -0.08 -0.07 0.02 -0.03 -0.02 14 8 -0.04 -0.02 0.01 0.02 0.02 0.00 0.00 0.01 0.00 15 1 -0.15 0.09 0.16 0.10 -0.07 -0.10 0.02 -0.02 -0.03 16 1 0.27 0.28 0.03 -0.35 -0.19 -0.01 -0.15 0.17 -0.16 17 1 -0.41 -0.22 0.06 0.18 0.00 0.06 -0.06 -0.03 0.05 22 23 24 A A A Frequencies -- 1221.9681 1333.2920 1346.2158 Red. masses -- 2.3319 1.3608 1.3285 Frc consts -- 2.0515 1.4253 1.4185 IR Inten -- 98.6362 74.1772 2.0297 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 -0.09 0.05 -0.03 -0.01 -0.02 0.00 -0.05 2 6 -0.06 0.07 0.18 0.00 0.03 -0.06 -0.11 -0.04 -0.06 3 6 0.03 -0.04 -0.07 0.01 -0.01 0.01 0.01 0.00 0.07 4 1 -0.09 0.08 0.14 0.02 -0.01 -0.01 0.19 0.08 -0.09 5 1 -0.20 -0.13 0.14 -0.06 -0.01 -0.04 0.08 0.08 -0.15 6 1 0.20 0.22 0.01 -0.03 0.01 -0.01 -0.13 -0.03 0.01 7 6 0.04 -0.01 -0.12 0.00 -0.01 0.05 0.03 0.01 0.00 8 1 -0.16 0.11 0.17 0.07 -0.07 -0.07 -0.05 -0.07 0.03 9 1 0.08 -0.50 -0.04 -0.04 0.12 0.01 -0.08 -0.05 -0.04 10 1 0.00 0.08 0.22 -0.01 -0.01 -0.10 -0.02 0.08 -0.02 11 1 -0.06 0.26 0.17 -0.04 -0.30 -0.06 0.70 0.32 0.22 12 8 -0.09 0.06 0.07 -0.07 0.05 0.06 -0.02 0.00 0.03 13 6 0.06 -0.09 -0.06 0.04 -0.06 -0.04 0.01 -0.02 -0.01 14 8 0.01 0.02 0.00 0.01 0.01 0.00 0.00 0.00 0.00 15 1 0.07 -0.07 -0.09 -0.06 -0.04 -0.01 0.05 -0.02 -0.03 16 1 -0.12 0.23 -0.15 0.57 0.18 0.13 0.33 0.06 0.06 17 1 0.00 -0.14 0.29 -0.65 -0.16 -0.08 0.23 0.00 0.13 25 26 27 A A A Frequencies -- 1390.2281 1422.7768 1429.9483 Red. masses -- 1.3363 1.2907 1.2447 Frc consts -- 1.5216 1.5394 1.4995 IR Inten -- 5.1594 2.6287 4.4122 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.03 0.11 -0.02 0.03 0.01 0.01 0.00 2 6 -0.03 0.15 -0.01 -0.09 0.02 -0.02 -0.01 -0.04 0.00 3 6 0.02 -0.03 -0.01 0.02 0.00 0.01 0.07 0.06 0.00 4 1 -0.04 0.05 0.09 -0.01 -0.01 0.04 -0.19 -0.28 0.09 5 1 -0.11 -0.05 -0.01 -0.05 0.00 -0.06 -0.34 -0.05 0.05 6 1 -0.07 0.10 -0.05 -0.09 0.04 -0.04 -0.25 -0.24 -0.12 7 6 -0.02 0.00 0.05 0.03 -0.04 0.01 -0.01 0.10 0.02 8 1 0.06 -0.18 -0.13 -0.01 0.07 0.10 -0.07 -0.36 -0.18 9 1 -0.01 -0.04 0.04 -0.11 0.16 -0.06 -0.01 -0.41 0.06 10 1 0.08 -0.17 -0.13 -0.09 0.13 -0.03 0.25 -0.32 -0.09 11 1 0.18 -0.71 0.12 0.35 -0.18 0.16 0.03 0.11 0.00 12 8 -0.01 -0.01 0.00 0.02 0.00 -0.02 0.00 -0.01 0.00 13 6 -0.01 0.00 0.00 0.01 0.00 -0.01 0.01 -0.01 -0.01 14 8 -0.01 -0.01 0.00 0.01 0.01 0.00 0.01 0.01 0.00 15 1 0.18 -0.01 -0.08 -0.37 0.02 0.17 -0.24 0.00 0.10 16 1 -0.04 0.04 -0.04 -0.60 0.01 -0.19 -0.04 -0.05 -0.01 17 1 0.44 0.02 0.18 -0.34 -0.07 -0.12 -0.07 -0.01 0.00 28 29 30 A A A Frequencies -- 1444.5384 1456.8961 1517.6165 Red. masses -- 1.1798 1.2276 1.0589 Frc consts -- 1.4505 1.5351 1.4369 IR Inten -- 1.2149 8.2798 0.5356 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.02 0.06 -0.01 0.03 0.01 0.03 -0.02 2 6 -0.02 -0.02 0.00 -0.02 -0.02 -0.01 -0.01 -0.02 0.00 3 6 0.07 0.05 0.00 -0.06 -0.03 0.01 0.02 -0.02 0.02 4 1 -0.18 -0.24 0.11 0.19 0.19 -0.13 -0.16 -0.13 0.15 5 1 -0.31 -0.05 0.04 0.28 0.06 -0.06 0.08 0.09 -0.34 6 1 -0.24 -0.19 -0.12 0.23 0.16 0.12 -0.19 0.37 -0.08 7 6 0.02 -0.03 -0.01 -0.01 0.08 0.02 -0.04 0.00 -0.01 8 1 -0.01 0.13 0.11 -0.04 -0.26 -0.13 0.19 -0.10 -0.29 9 1 -0.05 0.15 -0.05 -0.04 -0.30 0.04 0.45 0.01 0.19 10 1 -0.09 0.13 0.02 0.18 -0.23 -0.11 -0.11 0.15 0.26 11 1 0.05 0.04 0.02 0.07 0.02 0.02 0.02 0.03 0.01 12 8 0.01 0.02 0.01 0.01 0.02 0.00 0.01 0.00 0.00 13 6 -0.02 0.03 0.02 -0.02 0.03 0.02 0.00 0.01 0.01 14 8 -0.03 -0.04 -0.01 -0.02 -0.03 0.00 -0.01 -0.01 0.00 15 1 0.67 0.01 -0.28 0.45 0.02 -0.18 0.09 0.01 -0.03 16 1 -0.06 0.16 -0.03 -0.25 0.07 -0.07 -0.02 -0.26 0.00 17 1 -0.10 0.02 -0.17 -0.30 -0.03 -0.17 -0.15 -0.06 0.21 31 32 33 A A A Frequencies -- 1520.8048 1530.4540 1534.9684 Red. masses -- 1.0458 1.0785 1.0559 Frc consts -- 1.4251 1.4884 1.4658 IR Inten -- 1.0114 2.8780 3.5705 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 0.01 0.05 -0.04 0.00 0.02 -0.02 2 6 -0.01 -0.01 0.00 0.00 0.02 0.01 0.03 -0.02 0.00 3 6 0.00 0.00 -0.03 -0.01 0.02 0.01 0.01 -0.03 -0.01 4 1 -0.03 0.33 0.20 0.14 -0.20 -0.27 -0.23 0.19 0.37 5 1 0.16 -0.08 0.41 -0.24 -0.01 -0.06 0.30 0.04 0.00 6 1 -0.14 -0.23 -0.07 0.24 -0.13 0.11 -0.34 0.24 -0.16 7 6 -0.01 -0.01 0.04 0.02 -0.01 0.01 0.03 0.01 0.00 8 1 0.36 0.22 -0.23 -0.03 0.08 0.10 -0.27 0.00 0.29 9 1 0.06 -0.28 0.07 -0.17 -0.01 -0.07 -0.35 0.09 -0.16 10 1 -0.17 0.20 -0.37 0.01 -0.02 -0.14 0.15 -0.19 -0.06 11 1 0.04 0.05 0.02 0.00 -0.05 0.01 -0.02 0.02 -0.03 12 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.01 0.02 0.01 0.00 0.01 0.00 14 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 15 1 0.04 0.00 -0.01 0.12 0.02 -0.04 0.05 0.01 -0.02 16 1 -0.01 -0.15 0.00 -0.01 -0.55 0.00 0.05 -0.21 0.01 17 1 -0.09 -0.04 0.12 -0.21 -0.13 0.50 -0.11 -0.05 0.18 34 35 36 A A A Frequencies -- 1541.6074 1871.2661 2968.5833 Red. masses -- 1.0536 9.5816 1.0882 Frc consts -- 1.4753 19.7677 5.6504 IR Inten -- 13.6694 422.9136 63.0441 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.04 0.00 0.01 0.00 -0.01 0.00 2 6 -0.02 0.01 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.09 0.27 0.03 0.01 0.01 -0.01 0.00 0.00 0.00 5 1 0.04 -0.10 0.42 -0.01 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.34 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.20 -0.30 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 9 1 0.25 0.28 0.06 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.07 -0.07 0.52 -0.01 0.02 -0.01 0.00 0.00 0.00 11 1 0.08 -0.05 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.02 12 8 0.00 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 13 6 0.00 0.01 0.00 0.62 0.30 -0.12 0.02 0.08 0.03 14 8 0.00 0.00 0.00 -0.40 -0.23 0.06 0.00 0.00 0.00 15 1 0.04 0.01 -0.02 -0.24 0.39 0.28 -0.19 -0.91 -0.36 16 1 -0.01 -0.14 0.00 0.02 0.05 0.04 0.00 -0.01 -0.03 17 1 -0.10 -0.05 0.12 0.09 0.00 -0.02 -0.02 0.08 0.02 37 38 39 A A A Frequencies -- 3021.7104 3037.0094 3042.0559 Red. masses -- 1.0837 1.0589 1.0398 Frc consts -- 5.8299 5.7544 5.6692 IR Inten -- 13.8926 21.9465 42.2058 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.01 -0.06 0.01 0.00 0.02 0.00 2 6 0.03 0.00 -0.08 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.01 0.01 0.01 0.00 0.03 0.02 -0.01 4 1 -0.02 0.01 -0.01 -0.12 0.07 -0.11 -0.25 0.13 -0.23 5 1 0.01 -0.03 -0.01 0.05 -0.24 -0.06 0.09 -0.42 -0.11 6 1 0.04 0.00 -0.10 -0.09 0.01 0.23 -0.20 0.01 0.49 7 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.02 0.01 8 1 -0.01 0.00 -0.01 -0.01 0.01 -0.01 0.18 -0.10 0.19 9 1 0.05 -0.01 -0.13 0.00 0.00 0.01 0.15 -0.03 -0.38 10 1 0.00 0.00 0.00 0.01 0.01 0.00 -0.18 -0.11 0.01 11 1 -0.34 0.05 0.91 -0.03 0.01 0.08 0.02 0.00 -0.04 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.00 0.01 0.07 0.03 0.00 -0.03 -0.01 16 1 0.02 0.00 -0.07 0.11 -0.04 -0.36 -0.04 0.01 0.12 17 1 0.02 -0.11 -0.03 -0.16 0.79 0.20 0.05 -0.27 -0.07 40 41 42 A A A Frequencies -- 3047.7637 3101.1308 3105.8553 Red. masses -- 1.0407 1.1018 1.1009 Frc consts -- 5.6957 6.2430 6.2572 IR Inten -- 23.3089 1.8502 26.6876 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.02 0.02 0.06 0.02 -0.02 -0.04 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 0.02 0.02 -0.01 0.02 -0.04 -0.05 0.01 -0.02 -0.04 4 1 -0.16 0.08 -0.14 0.06 -0.04 0.04 0.08 -0.05 0.06 5 1 0.06 -0.29 -0.08 -0.10 0.48 0.12 -0.07 0.34 0.08 6 1 -0.12 0.01 0.28 -0.18 0.00 0.45 -0.16 0.00 0.38 7 6 0.02 -0.03 -0.02 0.00 0.00 0.00 0.00 -0.02 0.05 8 1 -0.29 0.16 -0.29 0.00 0.00 0.00 -0.32 0.18 -0.30 9 1 -0.24 0.05 0.58 0.00 0.00 0.00 0.14 -0.03 -0.33 10 1 0.29 0.18 -0.02 -0.01 0.00 0.00 0.13 0.08 0.00 11 1 -0.03 0.00 0.07 0.00 0.00 -0.01 -0.02 0.00 0.06 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 16 1 -0.02 0.01 0.05 0.19 -0.04 -0.63 -0.14 0.03 0.48 17 1 0.04 -0.22 -0.05 0.05 -0.24 -0.05 -0.04 0.21 0.04 43 44 45 A A A Frequencies -- 3111.7629 3120.6980 3138.6277 Red. masses -- 1.1007 1.1011 1.1012 Frc consts -- 6.2799 6.3178 6.3912 IR Inten -- 60.7633 37.0756 19.0160 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 -0.02 0.03 0.02 -0.05 0.05 -0.06 0.00 0.00 0.00 4 1 0.10 -0.05 0.10 0.60 -0.30 0.54 0.01 -0.01 0.01 5 1 0.07 -0.36 -0.09 0.06 -0.32 -0.10 0.00 0.00 0.00 6 1 0.09 0.00 -0.23 -0.12 0.02 0.26 0.00 0.00 0.00 7 6 0.01 -0.02 0.07 0.00 0.01 -0.02 -0.09 -0.03 0.00 8 1 -0.38 0.21 -0.36 0.10 -0.06 0.09 0.26 -0.16 0.27 9 1 0.19 -0.05 -0.43 -0.05 0.01 0.12 0.05 -0.02 -0.17 10 1 0.13 0.08 0.01 -0.05 -0.03 0.00 0.74 0.49 -0.05 11 1 0.06 -0.01 -0.15 -0.02 0.00 0.06 0.01 0.00 -0.02 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.11 -0.02 -0.37 -0.01 0.00 0.05 0.00 0.00 -0.01 17 1 0.03 -0.16 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 ------------------- - 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 6 and mass 12.00000 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 1 and mass 1.00783 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 8 and mass 15.99491 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 1 and mass 1.00783 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 -- 295.870994 1451.717821 1595.047094 X 0.999972 -0.007020 0.002713 Y 0.006997 0.999941 0.008277 Z -0.002771 -0.008258 0.999962 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.29274 0.05966 0.05430 Rotational constants (GHZ): 6.09976 1.24318 1.13147 Zero-point vibrational energy 387295.5 (Joules/Mol) 92.56585 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 65.85 119.87 210.01 314.53 342.04 (Kelvin) 387.45 462.43 535.82 619.44 644.81 979.19 1195.02 1314.82 1355.89 1393.21 1411.60 1491.87 1509.80 1647.49 1672.72 1739.51 1758.14 1918.31 1936.90 2000.23 2047.06 2057.37 2078.37 2096.15 2183.51 2188.10 2201.98 2208.47 2218.03 2692.33 4271.12 4347.56 4369.57 4376.83 4385.05 4461.83 4468.63 4477.13 4489.98 4515.78 Zero-point correction= 0.147513 (Hartree/Particle) Thermal correction to Energy= 0.155959 Thermal correction to Enthalpy= 0.156903 Thermal correction to Gibbs Free Energy= 0.114030 Sum of electronic and zero-point Energies= -346.855983 Sum of electronic and thermal Energies= -346.847537 Sum of electronic and thermal Enthalpies= -346.846593 Sum of electronic and thermal Free Energies= -346.889466 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 97.866 28.898 90.233 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.779 Rotational 0.889 2.981 28.018 Vibrational 96.088 22.937 22.436 Vibration 1 0.595 1.979 4.992 Vibration 2 0.600 1.961 3.811 Vibration 3 0.617 1.907 2.724 Vibration 4 0.646 1.813 1.971 Vibration 5 0.656 1.783 1.820 Vibration 6 0.674 1.730 1.601 Vibration 7 0.707 1.633 1.303 Vibration 8 0.744 1.529 1.070 Vibration 9 0.792 1.404 0.857 Vibration 10 0.807 1.365 0.801 Q Log10(Q) Ln(Q) Total Bot 0.354727D-52 -52.450106 -120.770832 Total V=0 0.251798D+16 15.401052 35.462232 Vib (Bot) 0.295378D-65 -65.529621 -150.887529 Vib (Bot) 1 0.451820D+01 0.654965 1.508113 Vib (Bot) 2 0.247055D+01 0.392793 0.904439 Vib (Bot) 3 0.139077D+01 0.143256 0.329860 Vib (Bot) 4 0.905348D+00 -0.043184 -0.099436 Vib (Bot) 5 0.825665D+00 -0.083196 -0.191567 Vib (Bot) 6 0.717932D+00 -0.143917 -0.331380 Vib (Bot) 7 0.584391D+00 -0.233296 -0.537184 Vib (Bot) 8 0.488056D+00 -0.311530 -0.717325 Vib (Bot) 9 0.404540D+00 -0.393039 -0.905005 Vib (Bot) 10 0.383214D+00 -0.416558 -0.959161 Vib (V=0) 0.209670D+03 2.321536 5.345534 Vib (V=0) 1 0.504578D+01 0.702928 1.618552 Vib (V=0) 2 0.302064D+01 0.480098 1.105467 Vib (V=0) 3 0.197792D+01 0.296209 0.682046 Vib (V=0) 4 0.153424D+01 0.185894 0.428036 Vib (V=0) 5 0.146526D+01 0.165914 0.382031 Vib (V=0) 6 0.137489D+01 0.138267 0.318371 Vib (V=0) 7 0.126910D+01 0.103496 0.238307 Vib (V=0) 8 0.119871D+01 0.078715 0.181248 Vib (V=0) 9 0.114316D+01 0.058106 0.133795 Vib (V=0) 10 0.112996D+01 0.053064 0.122185 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.405313D+08 7.607790 17.517584 Rotational 0.296296D+06 5.471725 12.599113 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002686 0.000002213 0.000003092 2 6 0.000000319 -0.000000640 -0.000003233 3 6 0.000000043 0.000000334 -0.000001943 4 1 0.000001572 0.000000127 -0.000002291 5 1 0.000001952 0.000000366 -0.000003029 6 1 -0.000000296 0.000001214 -0.000002284 7 6 -0.000000768 0.000000741 0.000002889 8 1 0.000001282 -0.000001097 0.000000835 9 1 -0.000000600 -0.000000809 0.000000996 10 1 -0.000000355 -0.000001503 0.000002032 11 1 0.000002813 -0.000000888 0.000000628 12 8 0.000000793 0.000000908 -0.000000173 13 6 -0.000001183 -0.000001074 0.000003069 14 8 -0.000004285 -0.000001698 0.000001949 15 1 -0.000000329 -0.000000471 -0.000000138 16 1 -0.000002349 0.000001068 -0.000000755 17 1 -0.000001298 0.000001208 -0.000001643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004285 RMS 0.000001696 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003621 RMS 0.000000820 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 --- 0.00134 0.00210 0.00279 0.00412 0.01383 Eigenvalues --- 0.03416 0.04203 0.04346 0.04708 0.04788 Eigenvalues --- 0.04822 0.04835 0.04977 0.05186 0.06360 Eigenvalues --- 0.10150 0.12028 0.12427 0.12571 0.12891 Eigenvalues --- 0.14084 0.14711 0.14986 0.15395 0.17340 Eigenvalues --- 0.18446 0.22736 0.23700 0.25970 0.28164 Eigenvalues --- 0.28868 0.30385 0.31528 0.32815 0.33007 Eigenvalues --- 0.33224 0.33407 0.33574 0.33784 0.34106 Eigenvalues --- 0.34621 0.34932 0.35649 0.45992 0.93620 Angle between quadratic step and forces= 80.56 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011348 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89298 0.00000 0.00000 -0.00001 -0.00001 2.89298 R2 2.72171 0.00000 0.00000 0.00001 0.00001 2.72172 R3 2.06972 0.00000 0.00000 0.00000 0.00000 2.06971 R4 2.07643 0.00000 0.00000 0.00000 0.00000 2.07643 R5 2.90210 0.00000 0.00000 0.00000 0.00000 2.90210 R6 2.89927 0.00000 0.00000 0.00001 0.00001 2.89927 R7 2.07923 0.00000 0.00000 0.00000 0.00000 2.07923 R8 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 R9 2.07259 0.00000 0.00000 0.00000 0.00000 2.07259 R10 2.07403 0.00000 0.00000 0.00000 0.00000 2.07403 R11 2.07054 0.00000 0.00000 0.00000 0.00000 2.07054 R12 2.07463 0.00000 0.00000 0.00000 0.00000 2.07463 R13 2.06705 0.00000 0.00000 0.00000 0.00000 2.06705 R14 2.54854 0.00000 0.00000 0.00001 0.00001 2.54855 R15 2.26836 0.00000 0.00000 0.00000 0.00000 2.26836 R16 2.09420 0.00000 0.00000 0.00000 0.00000 2.09420 A1 1.94753 0.00000 0.00000 0.00002 0.00002 1.94755 A2 1.93499 0.00000 0.00000 0.00001 0.00001 1.93500 A3 1.93371 0.00000 0.00000 0.00000 0.00000 1.93372 A4 1.84633 0.00000 0.00000 -0.00002 -0.00002 1.84631 A5 1.91261 0.00000 0.00000 -0.00001 -0.00001 1.91260 A6 1.88576 0.00000 0.00000 0.00000 0.00000 1.88576 A7 1.91233 0.00000 0.00000 0.00000 0.00000 1.91233 A8 1.94563 0.00000 0.00000 0.00001 0.00001 1.94563 A9 1.86959 0.00000 0.00000 0.00001 0.00001 1.86960 A10 1.95099 0.00000 0.00000 0.00000 0.00000 1.95099 A11 1.89086 0.00000 0.00000 -0.00001 -0.00001 1.89084 A12 1.89171 0.00000 0.00000 0.00000 0.00000 1.89171 A13 1.93061 0.00000 0.00000 0.00000 0.00000 1.93060 A14 1.95207 0.00000 0.00000 0.00001 0.00001 1.95207 A15 1.93897 0.00000 0.00000 0.00000 0.00000 1.93897 A16 1.88041 0.00000 0.00000 0.00000 0.00000 1.88041 A17 1.87627 0.00000 0.00000 0.00000 0.00000 1.87627 A18 1.88260 0.00000 0.00000 0.00000 0.00000 1.88260 A19 1.93265 0.00000 0.00000 0.00000 0.00000 1.93265 A20 1.93366 0.00000 0.00000 -0.00001 -0.00001 1.93366 A21 1.94090 0.00000 0.00000 0.00000 0.00000 1.94090 A22 1.88018 0.00000 0.00000 0.00000 0.00000 1.88018 A23 1.89020 0.00000 0.00000 0.00000 0.00000 1.89021 A24 1.88419 0.00000 0.00000 0.00000 0.00000 1.88419 A25 2.06082 0.00000 0.00000 -0.00001 -0.00001 2.06081 A26 2.14627 0.00000 0.00000 0.00000 0.00000 2.14627 A27 1.97218 0.00000 0.00000 0.00000 0.00000 1.97218 A28 2.16469 0.00000 0.00000 0.00000 0.00000 2.16468 D1 3.10694 0.00000 0.00000 0.00002 0.00002 3.10697 D2 -1.00734 0.00000 0.00000 0.00003 0.00003 -1.00731 D3 1.05941 0.00000 0.00000 0.00004 0.00004 1.05945 D4 -1.12302 0.00000 0.00000 0.00002 0.00002 -1.12300 D5 1.04589 0.00000 0.00000 0.00002 0.00002 1.04591 D6 3.11264 0.00000 0.00000 0.00003 0.00003 3.11266 D7 0.97066 0.00000 0.00000 0.00002 0.00002 0.97068 D8 3.13957 0.00000 0.00000 0.00003 0.00003 3.13960 D9 -1.07687 0.00000 0.00000 0.00003 0.00003 -1.07684 D10 -1.80177 0.00000 0.00000 0.00032 0.00032 -1.80145 D11 2.37552 0.00000 0.00000 0.00031 0.00031 2.37582 D12 0.34658 0.00000 0.00000 0.00033 0.00033 0.34691 D13 -3.10968 0.00000 0.00000 -0.00001 -0.00001 -3.10969 D14 -1.01352 0.00000 0.00000 -0.00001 -0.00001 -1.01353 D15 1.09118 0.00000 0.00000 -0.00001 -0.00001 1.09117 D16 1.00773 0.00000 0.00000 -0.00002 -0.00002 1.00771 D17 3.10389 0.00000 0.00000 -0.00002 -0.00002 3.10387 D18 -1.07460 0.00000 0.00000 -0.00002 -0.00002 -1.07462 D19 -1.07553 0.00000 0.00000 -0.00001 -0.00001 -1.07554 D20 1.02063 0.00000 0.00000 -0.00001 -0.00001 1.02062 D21 3.12533 0.00000 0.00000 -0.00001 -0.00001 3.12532 D22 3.08731 0.00000 0.00000 -0.00001 -0.00001 3.08729 D23 -1.11076 0.00000 0.00000 -0.00001 -0.00001 -1.11077 D24 0.98482 0.00000 0.00000 -0.00002 -0.00002 0.98480 D25 -1.04889 0.00000 0.00000 -0.00001 -0.00001 -1.04890 D26 1.03623 0.00000 0.00000 -0.00001 -0.00001 1.03622 D27 3.13181 0.00000 0.00000 -0.00001 -0.00001 3.13179 D28 1.03386 0.00000 0.00000 -0.00003 -0.00003 1.03383 D29 3.11898 0.00000 0.00000 -0.00003 -0.00003 3.11895 D30 -1.06862 0.00000 0.00000 -0.00003 -0.00003 -1.06866 D31 3.08747 0.00000 0.00000 -0.00005 -0.00005 3.08741 D32 -0.06470 0.00000 0.00000 -0.00007 -0.00007 -0.06477 D33 3.12985 0.00000 0.00000 -0.00002 -0.00002 3.12983 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000624 0.001800 YES RMS Displacement 0.000113 0.001200 YES Predicted change in Energy=-3.351425D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5309 -DE/DX = 0.0 ! ! R2 R(1,12) 1.4403 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0952 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0988 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5357 -DE/DX = 0.0 ! ! R6 R(2,7) 1.5342 -DE/DX = 0.0 ! ! R7 R(2,11) 1.1003 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0952 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0968 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0975 -DE/DX = 0.0 ! ! R11 R(7,8) 1.0957 -DE/DX = 0.0 ! ! R12 R(7,9) 1.0978 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0938 -DE/DX = 0.0 ! ! R14 R(12,13) 1.3486 -DE/DX = 0.0 ! ! R15 R(13,14) 1.2004 -DE/DX = 0.0 ! ! R16 R(13,15) 1.1082 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.5851 -DE/DX = 0.0 ! ! A2 A(2,1,16) 110.867 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.7936 -DE/DX = 0.0 ! ! A4 A(12,1,16) 105.7871 -DE/DX = 0.0 ! ! A5 A(12,1,17) 109.5844 -DE/DX = 0.0 ! ! A6 A(16,1,17) 108.046 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.5686 -DE/DX = 0.0 ! ! A8 A(1,2,7) 111.4762 -DE/DX = 0.0 ! ! A9 A(1,2,11) 107.1196 -DE/DX = 0.0 ! ! A10 A(3,2,7) 111.7834 -DE/DX = 0.0 ! ! A11 A(3,2,11) 108.3381 -DE/DX = 0.0 ! ! A12 A(7,2,11) 108.3871 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.6156 -DE/DX = 0.0 ! ! A14 A(2,3,5) 111.8453 -DE/DX = 0.0 ! ! A15 A(2,3,6) 111.0947 -DE/DX = 0.0 ! ! A16 A(4,3,5) 107.7395 -DE/DX = 0.0 ! ! A17 A(4,3,6) 107.5021 -DE/DX = 0.0 ! ! A18 A(5,3,6) 107.8649 -DE/DX = 0.0 ! ! A19 A(2,7,8) 110.7327 -DE/DX = 0.0 ! ! A20 A(2,7,9) 110.7908 -DE/DX = 0.0 ! ! A21 A(2,7,10) 111.2056 -DE/DX = 0.0 ! ! A22 A(8,7,9) 107.7264 -DE/DX = 0.0 ! ! A23 A(8,7,10) 108.3005 -DE/DX = 0.0 ! ! A24 A(9,7,10) 107.9562 -DE/DX = 0.0 ! ! A25 A(1,12,13) 118.0761 -DE/DX = 0.0 ! ! A26 A(12,13,14) 122.9721 -DE/DX = 0.0 ! ! A27 A(12,13,15) 112.9976 -DE/DX = 0.0 ! ! A28 A(14,13,15) 124.0273 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) 178.0146 -DE/DX = 0.0 ! ! D2 D(12,1,2,7) -57.7161 -DE/DX = 0.0 ! ! D3 D(12,1,2,11) 60.6997 -DE/DX = 0.0 ! ! D4 D(16,1,2,3) -64.3442 -DE/DX = 0.0 ! ! D5 D(16,1,2,7) 59.9251 -DE/DX = 0.0 ! ! D6 D(16,1,2,11) 178.3409 -DE/DX = 0.0 ! ! D7 D(17,1,2,3) 55.6148 -DE/DX = 0.0 ! ! D8 D(17,1,2,7) 179.8842 -DE/DX = 0.0 ! ! D9 D(17,1,2,11) -61.7 -DE/DX = 0.0 ! ! D10 D(2,1,12,13) -103.2336 -DE/DX = 0.0 ! ! D11 D(16,1,12,13) 136.107 -DE/DX = 0.0 ! ! D12 D(17,1,12,13) 19.8576 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -178.1713 -DE/DX = 0.0 ! ! D14 D(1,2,3,5) -58.0702 -DE/DX = 0.0 ! ! D15 D(1,2,3,6) 62.52 -DE/DX = 0.0 ! ! D16 D(7,2,3,4) 57.7387 -DE/DX = 0.0 ! ! D17 D(7,2,3,5) 177.8399 -DE/DX = 0.0 ! ! D18 D(7,2,3,6) -61.57 -DE/DX = 0.0 ! ! D19 D(11,2,3,4) -61.6234 -DE/DX = 0.0 ! ! D20 D(11,2,3,5) 58.4778 -DE/DX = 0.0 ! ! D21 D(11,2,3,6) 179.068 -DE/DX = 0.0 ! ! D22 D(1,2,7,8) 176.8896 -DE/DX = 0.0 ! ! D23 D(1,2,7,9) -63.6417 -DE/DX = 0.0 ! ! D24 D(1,2,7,10) 56.4261 -DE/DX = 0.0 ! ! D25 D(3,2,7,8) -60.0973 -DE/DX = 0.0 ! ! D26 D(3,2,7,9) 59.3714 -DE/DX = 0.0 ! ! D27 D(3,2,7,10) 179.4392 -DE/DX = 0.0 ! ! D28 D(11,2,7,8) 59.2359 -DE/DX = 0.0 ! ! D29 D(11,2,7,9) 178.7046 -DE/DX = 0.0 ! ! D30 D(11,2,7,10) -61.2276 -DE/DX = 0.0 ! ! D31 D(1,12,13,14) 176.8988 -DE/DX = 0.0 ! ! D32 D(1,12,13,15) -3.7068 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 4 minutes 7.6 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Jan 26 19:04:07 2019.