Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/324305/Gau-24222.inp" -scrdir="/scratch/webmo-13362/324305/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 24223. 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; -------------- Propyl acetate -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 6 B6 5 A5 4 D4 0 H 6 B7 5 A6 4 D5 0 H 6 B8 5 A7 4 D6 0 H 5 B9 4 A8 3 D7 0 H 5 B10 4 A9 3 D8 0 H 4 B11 5 A10 6 D9 0 H 4 B12 5 A11 6 D10 0 O 2 B13 1 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.54 B2 1.5 B3 1.5 B4 1.54 B5 1.54 B6 1.09 B7 1.09 B8 1.09 B9 1.09 B10 1.09 B11 1.09 B12 1.09 B13 1.275 B14 1.09 B15 1.09 B16 1.09 A1 120. A2 120. A3 109.47121 A4 109.47121 A5 109.47127 A6 109.47126 A7 109.47126 A8 109.4712 A9 109.4712 A10 109.47124 A11 109.47124 A12 119.99999 A13 109.4712 A14 109.47122 A15 109.47122 D1 180. D2 180. D3 180. D4 180. D5 -59.99999 D6 59.99999 D7 -60.00003 D8 60.00003 D9 60.00001 D10 -60.00001 D11 180. D12 180. D13 -60.00004 D14 60.00004 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(1,15) 1.09 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) 1.5 estimate D2E/DX2 ! ! R6 R(2,14) 1.275 estimate D2E/DX2 ! ! R7 R(3,4) 1.5 estimate D2E/DX2 ! ! R8 R(4,5) 1.54 estimate D2E/DX2 ! ! R9 R(4,12) 1.09 estimate D2E/DX2 ! ! R10 R(4,13) 1.09 estimate D2E/DX2 ! ! R11 R(5,6) 1.54 estimate D2E/DX2 ! ! R12 R(5,10) 1.09 estimate D2E/DX2 ! ! R13 R(5,11) 1.09 estimate D2E/DX2 ! ! R14 R(6,7) 1.09 estimate D2E/DX2 ! ! R15 R(6,8) 1.09 estimate D2E/DX2 ! ! R16 R(6,9) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,15) 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(15,1,16) 109.4712 estimate D2E/DX2 ! ! A5 A(15,1,17) 109.4712 estimate D2E/DX2 ! ! A6 A(16,1,17) 109.4713 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A8 A(1,2,14) 120.0 estimate D2E/DX2 ! ! A9 A(3,2,14) 120.0 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,5) 109.4712 estimate D2E/DX2 ! ! A12 A(3,4,12) 109.4712 estimate D2E/DX2 ! ! A13 A(3,4,13) 109.4712 estimate D2E/DX2 ! ! A14 A(5,4,12) 109.4712 estimate D2E/DX2 ! ! A15 A(5,4,13) 109.4712 estimate D2E/DX2 ! ! A16 A(12,4,13) 109.4712 estimate D2E/DX2 ! ! A17 A(4,5,6) 109.4712 estimate D2E/DX2 ! ! A18 A(4,5,10) 109.4712 estimate D2E/DX2 ! ! A19 A(4,5,11) 109.4712 estimate D2E/DX2 ! ! A20 A(6,5,10) 109.4712 estimate D2E/DX2 ! ! A21 A(6,5,11) 109.4712 estimate D2E/DX2 ! ! A22 A(10,5,11) 109.4713 estimate D2E/DX2 ! ! A23 A(5,6,7) 109.4712 estimate D2E/DX2 ! ! A24 A(5,6,8) 109.4712 estimate D2E/DX2 ! ! A25 A(5,6,9) 109.4712 estimate D2E/DX2 ! ! A26 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A27 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A28 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! D1 D(15,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(15,1,2,14) 0.0 estimate D2E/DX2 ! ! D3 D(16,1,2,3) -60.0 estimate D2E/DX2 ! ! D4 D(16,1,2,14) 120.0 estimate D2E/DX2 ! ! D5 D(17,1,2,3) 60.0 estimate D2E/DX2 ! ! D6 D(17,1,2,14) -120.0 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(14,2,3,4) 0.0 estimate D2E/DX2 ! ! D9 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D10 D(2,3,4,12) -60.0 estimate D2E/DX2 ! ! D11 D(2,3,4,13) 60.0 estimate D2E/DX2 ! ! D12 D(3,4,5,6) 180.0 estimate D2E/DX2 ! ! D13 D(3,4,5,10) -60.0 estimate D2E/DX2 ! ! D14 D(3,4,5,11) 60.0 estimate D2E/DX2 ! ! D15 D(12,4,5,6) 60.0 estimate D2E/DX2 ! ! D16 D(12,4,5,10) 180.0 estimate D2E/DX2 ! ! D17 D(12,4,5,11) -60.0 estimate D2E/DX2 ! ! D18 D(13,4,5,6) -60.0 estimate D2E/DX2 ! ! D19 D(13,4,5,10) 60.0 estimate D2E/DX2 ! ! D20 D(13,4,5,11) -180.0 estimate D2E/DX2 ! ! D21 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D22 D(4,5,6,8) -60.0 estimate D2E/DX2 ! ! D23 D(4,5,6,9) 60.0 estimate D2E/DX2 ! ! D24 D(10,5,6,7) 60.0 estimate D2E/DX2 ! ! D25 D(10,5,6,8) -180.0 estimate D2E/DX2 ! ! D26 D(10,5,6,9) -60.0 estimate D2E/DX2 ! ! D27 D(11,5,6,7) -60.0 estimate D2E/DX2 ! ! D28 D(11,5,6,8) 60.0 estimate D2E/DX2 ! ! D29 D(11,5,6,9) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 83 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 8 0 1.299038 0.000000 2.290000 4 6 0 1.299038 0.000000 3.790000 5 6 0 2.750964 0.000000 4.303333 6 6 0 2.750964 0.000000 5.843333 7 1 0 3.778625 0.000000 6.206666 8 1 0 2.237133 0.889981 6.206667 9 1 0 2.237133 -0.889981 6.206667 10 1 0 3.264794 -0.889981 3.940001 11 1 0 3.264794 0.889981 3.940001 12 1 0 0.785207 0.889981 4.153333 13 1 0 0.785207 -0.889981 4.153333 14 8 0 -1.104183 0.000000 2.177500 15 1 0 -1.027662 0.000000 -0.363333 16 1 0 0.513830 0.889981 -0.363333 17 1 0 0.513830 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 O 2.632793 1.500000 0.000000 4 C 4.006445 2.598076 1.500000 0.000000 5 C 5.107493 3.899207 2.482257 1.540000 0.000000 6 C 6.458510 5.107493 3.838524 2.514809 1.540000 7 H 7.266410 6.004647 4.635583 3.462460 2.163045 8 H 6.657292 5.251153 4.124605 2.740870 2.163046 9 H 6.657292 5.251153 4.124605 2.740870 2.163046 10 H 5.193703 4.148608 2.716388 2.163045 1.089999 11 H 5.193703 4.148608 2.716388 2.163045 1.089999 12 H 4.319582 2.870214 2.127933 1.090000 2.163045 13 H 4.319582 2.870214 2.127933 1.090000 2.163045 14 O 2.441460 1.275001 2.405853 2.894068 4.402423 15 H 1.090000 2.163046 3.528981 4.760642 6.004647 16 H 1.089999 2.163045 2.906681 4.319583 5.251153 17 H 1.089999 2.163045 2.906681 4.319583 5.251153 6 7 8 9 10 6 C 0.000000 7 H 1.089999 0.000000 8 H 1.090000 1.779962 0.000000 9 H 1.090000 1.779962 1.779962 0.000000 10 H 2.163045 2.488747 3.059759 2.488747 0.000000 11 H 2.163045 2.488747 2.488747 3.059759 1.779962 12 H 2.740870 3.737485 2.514809 3.080995 3.059759 13 H 2.740870 3.737485 3.080995 2.514809 2.488747 14 O 5.319821 6.330561 5.309486 5.309486 4.794417 15 H 7.266411 8.140350 7.390254 7.390254 6.142958 16 H 6.657292 7.390254 6.792251 7.021605 5.408766 17 H 6.657292 7.390254 7.021605 6.792251 5.107493 11 12 13 14 15 11 H 0.000000 12 H 2.488747 0.000000 13 H 3.059759 1.779962 0.000000 14 O 4.794417 2.875027 2.875027 0.000000 15 H 6.142958 4.947609 4.947609 2.541985 0.000000 16 H 5.107493 4.524811 4.862323 3.140997 1.779962 17 H 5.408766 4.862323 4.524811 3.140997 1.779962 16 17 16 H 0.000000 17 H 1.779962 0.000000 Stoichiometry C5H10O2 Framework group CS[SG(C5H2O2),X(H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.048527 -2.898512 0.000000 2 6 0 1.048527 -1.358512 0.000000 3 8 0 -0.250511 -0.608512 0.000000 4 6 0 -0.250511 0.891488 0.000000 5 6 0 -1.702437 1.404821 0.000000 6 6 0 -1.702437 2.944821 0.000000 7 1 0 -2.730098 3.308155 0.000000 8 1 0 -1.188606 3.308155 0.889981 9 1 0 -1.188606 3.308155 -0.889981 10 1 0 -2.216267 1.041489 -0.889981 11 1 0 -2.216267 1.041489 0.889981 12 1 0 0.263320 1.254821 0.889981 13 1 0 0.263320 1.254821 -0.889981 14 8 0 2.152710 -0.721012 0.000000 15 1 0 2.076189 -3.261845 0.000000 16 1 0 0.534697 -3.261845 0.889981 17 1 0 0.534697 -3.261845 -0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7388261 1.0331402 0.9329500 Standard basis: 6-31G(d) (6D, 7F) There are 89 symmetry adapted cartesian basis functions of A' symmetry. There are 36 symmetry adapted cartesian basis functions of A" symmetry. There are 89 symmetry adapted basis functions of A' symmetry. There are 36 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 296.0845073632 Hartrees. NAtoms= 17 NActive= 17 NUniq= 13 SFac= 1.71D+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= 6.11D-03 NBF= 89 36 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 89 36 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. Initial guess 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 of the initial guess is 1-A'. 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) = -346.991006832 A.U. after 15 cycles NFock= 15 Conv=0.42D-08 -V/T= 2.0110 ********************************************************************** 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 -- -19.17516 -19.13957 -10.32998 -10.23892 -10.21012 Alpha occ. eigenvalues -- -10.18926 -10.18237 -1.03457 -0.97296 -0.78826 Alpha occ. eigenvalues -- -0.74997 -0.67997 -0.59549 -0.55294 -0.48440 Alpha occ. eigenvalues -- -0.47721 -0.44939 -0.44607 -0.42429 -0.41390 Alpha occ. eigenvalues -- -0.41254 -0.36403 -0.36075 -0.35917 -0.34327 Alpha occ. eigenvalues -- -0.32928 -0.28211 -0.26070 Alpha virt. eigenvalues -- -0.01159 0.07179 0.08975 0.11804 0.13802 Alpha virt. eigenvalues -- 0.14240 0.15396 0.16366 0.16454 0.16963 Alpha virt. eigenvalues -- 0.18797 0.19145 0.20480 0.22854 0.24776 Alpha virt. eigenvalues -- 0.26093 0.33193 0.50790 0.51352 0.52919 Alpha virt. eigenvalues -- 0.53062 0.54667 0.54740 0.58472 0.58580 Alpha virt. eigenvalues -- 0.62321 0.63369 0.63580 0.66233 0.66970 Alpha virt. eigenvalues -- 0.75712 0.77432 0.83767 0.85037 0.86024 Alpha virt. eigenvalues -- 0.86317 0.88718 0.89716 0.90203 0.92902 Alpha virt. eigenvalues -- 0.93247 0.95044 0.95155 0.97457 0.99339 Alpha virt. eigenvalues -- 1.00184 1.08123 1.12480 1.16063 1.25698 Alpha virt. eigenvalues -- 1.36677 1.37928 1.37970 1.39332 1.44778 Alpha virt. eigenvalues -- 1.49541 1.49620 1.58727 1.61905 1.68812 Alpha virt. eigenvalues -- 1.76249 1.80926 1.81265 1.84598 1.87712 Alpha virt. eigenvalues -- 1.90388 1.92349 1.92470 1.97447 1.98694 Alpha virt. eigenvalues -- 1.99391 2.05771 2.12571 2.13442 2.15203 Alpha virt. eigenvalues -- 2.22825 2.25322 2.31326 2.32765 2.35407 Alpha virt. eigenvalues -- 2.36458 2.40757 2.51977 2.55003 2.55495 Alpha virt. eigenvalues -- 2.66992 2.70095 2.87172 2.92957 2.97198 Alpha virt. eigenvalues -- 3.86982 3.97436 4.10659 4.16177 4.30525 Alpha virt. eigenvalues -- 4.39565 4.47850 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.209520 0.346308 -0.056795 0.002787 -0.000041 0.000001 2 C 0.346308 4.428256 0.211497 -0.005559 0.003191 -0.000047 3 O -0.056795 0.211497 8.325725 0.184404 -0.029981 0.002106 4 C 0.002787 -0.005559 0.184404 4.832342 0.376887 -0.046094 5 C -0.000041 0.003191 -0.029981 0.376887 5.013179 0.353519 6 C 0.000001 -0.000047 0.002106 -0.046094 0.353519 5.078483 7 H 0.000000 0.000001 -0.000040 0.004027 -0.027784 0.377133 8 H 0.000000 -0.000002 -0.000007 -0.004714 -0.036657 0.378989 9 H 0.000000 -0.000002 -0.000007 -0.004714 -0.036657 0.378989 10 H -0.000002 -0.000042 0.002085 -0.034656 0.373247 -0.035424 11 H -0.000002 -0.000042 0.002085 -0.034656 0.373247 -0.035424 12 H 0.000080 -0.003365 -0.030862 0.366563 -0.042898 -0.000357 13 H 0.000080 -0.003365 -0.030862 0.366563 -0.042898 -0.000357 14 O -0.066147 0.497820 -0.063351 0.005024 0.000381 0.000007 15 H 0.366640 -0.021931 0.001785 -0.000075 0.000001 0.000000 16 H 0.356053 -0.022349 0.002234 -0.000085 -0.000005 0.000000 17 H 0.356053 -0.022349 0.002234 -0.000085 -0.000005 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 -0.000002 -0.000002 0.000080 2 C 0.000001 -0.000002 -0.000002 -0.000042 -0.000042 -0.003365 3 O -0.000040 -0.000007 -0.000007 0.002085 0.002085 -0.030862 4 C 0.004027 -0.004714 -0.004714 -0.034656 -0.034656 0.366563 5 C -0.027784 -0.036657 -0.036657 0.373247 0.373247 -0.042898 6 C 0.377133 0.378989 0.378989 -0.035424 -0.035424 -0.000357 7 H 0.554478 -0.028366 -0.028366 -0.002948 -0.002948 -0.000124 8 H -0.028366 0.565480 -0.030894 0.005257 -0.004542 0.005585 9 H -0.028366 -0.030894 0.565480 -0.004542 0.005257 -0.000575 10 H -0.002948 0.005257 -0.004542 0.581625 -0.034786 0.005877 11 H -0.002948 -0.004542 0.005257 -0.034786 0.581625 -0.006627 12 H -0.000124 0.005585 -0.000575 0.005877 -0.006627 0.594208 13 H -0.000124 -0.000575 0.005585 -0.006627 0.005877 -0.045000 14 O 0.000000 -0.000001 -0.000001 -0.000002 -0.000002 0.004111 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000002 16 H 0.000000 0.000000 0.000000 0.000000 0.000001 -0.000013 17 H 0.000000 0.000000 0.000000 0.000001 0.000000 0.000004 13 14 15 16 17 1 C 0.000080 -0.066147 0.366640 0.356053 0.356053 2 C -0.003365 0.497820 -0.021931 -0.022349 -0.022349 3 O -0.030862 -0.063351 0.001785 0.002234 0.002234 4 C 0.366563 0.005024 -0.000075 -0.000085 -0.000085 5 C -0.042898 0.000381 0.000001 -0.000005 -0.000005 6 C -0.000357 0.000007 0.000000 0.000000 0.000000 7 H -0.000124 0.000000 0.000000 0.000000 0.000000 8 H -0.000575 -0.000001 0.000000 0.000000 0.000000 9 H 0.005585 -0.000001 0.000000 0.000000 0.000000 10 H -0.006627 -0.000002 0.000000 0.000000 0.000001 11 H 0.005877 -0.000002 0.000000 0.000001 0.000000 12 H -0.045000 0.004111 0.000002 -0.000013 0.000004 13 H 0.594208 0.004111 0.000002 0.000004 -0.000013 14 O 0.004111 8.072625 0.003051 0.001279 0.001279 15 H 0.000002 0.003051 0.498206 -0.023911 -0.023911 16 H 0.000004 0.001279 -0.023911 0.521098 -0.022532 17 H -0.000013 0.001279 -0.023911 -0.022532 0.521098 Mulliken charges: 1 1 C -0.514535 2 C 0.591981 3 O -0.522249 4 C -0.007960 5 C -0.276726 6 C -0.451524 7 H 0.155062 8 H 0.150445 9 H 0.150445 10 H 0.150937 11 H 0.150937 12 H 0.153390 13 H 0.153390 14 O -0.460186 15 H 0.200141 16 H 0.188226 17 H 0.188226 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.062057 2 C 0.591981 3 O -0.522249 4 C 0.298821 5 C 0.025148 6 C 0.004429 14 O -0.460186 Electronic spatial extent (au): = 1252.4419 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7510 Y= -0.5045 Z= 0.0000 Tot= 1.8222 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.8081 YY= -34.4757 ZZ= -41.7034 XY= -3.0401 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.1457 YY= 7.1867 ZZ= -0.0410 XY= -3.0401 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.1467 YYY= -28.2090 ZZZ= 0.0000 XYY= 9.8315 XXY= 0.8425 XXZ= 0.0000 XZZ= 2.2366 YZZ= -2.4316 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -576.3418 YYYY= -990.8442 ZZZZ= -65.0884 XXXY= 269.7350 XXXZ= 0.0000 YYYX= 249.9412 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -248.2063 XXZZ= -101.7171 YYZZ= -175.6344 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 92.1499 N-N= 2.960845073632D+02 E-N=-1.401021307812D+03 KE= 3.432125859384D+02 Symmetry A' KE= 3.269691848509D+02 Symmetry A" KE= 1.624340108748D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.016424188 0.000000000 0.022200231 2 6 -0.047172948 0.000000000 0.085306215 3 8 -0.043507984 0.000000000 -0.030390258 4 6 0.001356899 0.000000000 -0.023828377 5 6 -0.013311943 0.000000000 -0.001598931 6 6 0.000069676 0.000000000 -0.013562208 7 1 0.001378042 0.000000000 0.003920911 8 1 -0.000918360 0.001797579 0.005375364 9 1 -0.000918360 -0.001797579 0.005375364 10 1 0.003213424 -0.001048873 -0.003904489 11 1 0.003213424 0.001048873 -0.003904489 12 1 -0.005065484 0.001407135 -0.001792520 13 1 -0.005065484 -0.001407135 -0.001792520 14 8 0.083524361 0.000000000 -0.041748305 15 1 -0.000854524 0.000000000 0.005760158 16 1 0.003817537 0.000811318 -0.002708073 17 1 0.003817537 -0.000811318 -0.002708073 ------------------------------------------------------------------- Cartesian Forces: Max 0.085306215 RMS 0.021241574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.093208054 RMS 0.017071848 Search for a local minimum. Step number 1 out of a maximum of 83 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 0.00270 0.00369 Eigenvalues --- 0.00369 0.03840 0.04896 0.05007 0.05720 Eigenvalues --- 0.05720 0.05774 0.07243 0.07243 0.07655 Eigenvalues --- 0.10955 0.11701 0.13589 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21948 Eigenvalues --- 0.22065 0.25000 0.25000 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=-4.80268302D-02 EMin= 2.36824121D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.851 Iteration 1 RMS(Cart)= 0.10960244 RMS(Int)= 0.00143747 Iteration 2 RMS(Cart)= 0.00170156 RMS(Int)= 0.00015259 Iteration 3 RMS(Cart)= 0.00001006 RMS(Int)= 0.00015255 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015255 ClnCor: largest displacement from symmetrization is 3.92D-09 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.02255 0.00000 -0.05756 -0.05756 2.85262 R2 2.05980 -0.00111 0.00000 -0.00239 -0.00239 2.05741 R3 2.05980 0.00336 0.00000 0.00722 0.00722 2.06702 R4 2.05980 0.00336 0.00000 0.00722 0.00722 2.06702 R5 2.83459 -0.08463 0.00000 -0.19363 -0.19363 2.64096 R6 2.40940 -0.09321 0.00000 -0.09980 -0.09980 2.30960 R7 2.83459 -0.03571 0.00000 -0.08171 -0.08171 2.75288 R8 2.91018 -0.00962 0.00000 -0.02457 -0.02457 2.88561 R9 2.05980 0.00294 0.00000 0.00631 0.00631 2.06611 R10 2.05980 0.00294 0.00000 0.00631 0.00631 2.06611 R11 2.91018 0.00111 0.00000 0.00283 0.00283 2.91301 R12 2.05980 0.00367 0.00000 0.00789 0.00789 2.06769 R13 2.05980 0.00367 0.00000 0.00789 0.00789 2.06769 R14 2.05980 0.00261 0.00000 0.00560 0.00560 2.06540 R15 2.05980 0.00369 0.00000 0.00793 0.00793 2.06773 R16 2.05980 0.00369 0.00000 0.00793 0.00793 2.06773 A1 1.91063 -0.00882 0.00000 -0.03570 -0.03561 1.87502 A2 1.91063 0.00320 0.00000 0.01290 0.01291 1.92354 A3 1.91063 0.00320 0.00000 0.01290 0.01291 1.92354 A4 1.91063 0.00296 0.00000 0.01245 0.01254 1.92317 A5 1.91063 0.00296 0.00000 0.01245 0.01254 1.92317 A6 1.91063 -0.00349 0.00000 -0.01500 -0.01506 1.89558 A7 2.09440 -0.03265 0.00000 -0.09320 -0.09320 2.00119 A8 2.09439 0.02308 0.00000 0.06588 0.06588 2.16028 A9 2.09440 0.00957 0.00000 0.02732 0.02732 2.12171 A10 2.09440 -0.03565 0.00000 -0.10175 -0.10175 1.99265 A11 1.91063 -0.01045 0.00000 -0.03408 -0.03385 1.87678 A12 1.91063 0.00050 0.00000 -0.00708 -0.00678 1.90385 A13 1.91063 0.00050 0.00000 -0.00708 -0.00678 1.90385 A14 1.91063 0.00645 0.00000 0.02877 0.02842 1.93905 A15 1.91063 0.00645 0.00000 0.02877 0.02842 1.93905 A16 1.91063 -0.00346 0.00000 -0.00930 -0.01001 1.90062 A17 1.91063 0.00131 0.00000 0.00734 0.00731 1.91794 A18 1.91063 -0.00066 0.00000 -0.00307 -0.00313 1.90750 A19 1.91063 -0.00066 0.00000 -0.00307 -0.00313 1.90750 A20 1.91063 0.00083 0.00000 0.00712 0.00713 1.91776 A21 1.91063 0.00083 0.00000 0.00712 0.00713 1.91776 A22 1.91063 -0.00163 0.00000 -0.01545 -0.01548 1.89515 A23 1.91063 0.00272 0.00000 0.01055 0.01045 1.92108 A24 1.91063 0.00484 0.00000 0.02005 0.01988 1.93051 A25 1.91063 0.00484 0.00000 0.02005 0.01988 1.93051 A26 1.91063 -0.00395 0.00000 -0.01671 -0.01681 1.89382 A27 1.91063 -0.00395 0.00000 -0.01671 -0.01681 1.89382 A28 1.91063 -0.00449 0.00000 -0.01724 -0.01748 1.89316 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.04720 0.00018 0.00000 0.00128 0.00122 -1.04598 D4 2.09439 0.00018 0.00000 0.00128 0.00122 2.09562 D5 1.04720 -0.00018 0.00000 -0.00128 -0.00122 1.04598 D6 -2.09439 -0.00018 0.00000 -0.00128 -0.00122 -2.09562 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -1.04720 0.00181 0.00000 0.01003 0.01015 -1.03705 D11 1.04720 -0.00181 0.00000 -0.01003 -0.01015 1.03705 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.04720 0.00141 0.00000 0.01134 0.01132 -1.03588 D14 1.04720 -0.00141 0.00000 -0.01134 -0.01132 1.03588 D15 1.04720 0.00184 0.00000 0.01192 0.01220 1.05940 D16 3.14159 0.00324 0.00000 0.02326 0.02352 -3.11807 D17 -1.04720 0.00043 0.00000 0.00058 0.00089 -1.04631 D18 -1.04720 -0.00184 0.00000 -0.01192 -0.01220 -1.05940 D19 1.04720 -0.00043 0.00000 -0.00058 -0.00089 1.04631 D20 -3.14159 -0.00324 0.00000 -0.02326 -0.02352 3.11807 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 -1.04720 -0.00021 0.00000 -0.00172 -0.00176 -1.04896 D23 1.04720 0.00021 0.00000 0.00172 0.00176 1.04896 D24 1.04720 -0.00049 0.00000 -0.00510 -0.00512 1.04208 D25 -3.14159 -0.00071 0.00000 -0.00682 -0.00688 3.13471 D26 -1.04720 -0.00028 0.00000 -0.00337 -0.00335 -1.05055 D27 -1.04720 0.00049 0.00000 0.00510 0.00512 -1.04208 D28 1.04720 0.00028 0.00000 0.00337 0.00335 1.05055 D29 3.14159 0.00071 0.00000 0.00682 0.00688 -3.13471 Item Value Threshold Converged? Maximum Force 0.093208 0.000450 NO RMS Force 0.017072 0.000300 NO Maximum Displacement 0.294095 0.001800 NO RMS Displacement 0.109129 0.001200 NO Predicted change in Energy=-2.569081D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.076966 0.000000 0.141656 2 6 0 0.043094 0.000000 1.650818 3 8 0 1.299770 0.000000 2.262270 4 6 0 1.254637 0.000000 3.718330 5 6 0 2.695760 0.000000 4.223202 6 6 0 2.711444 0.000000 5.764620 7 1 0 3.741797 0.000000 6.129225 8 1 0 2.204871 0.887853 6.154960 9 1 0 2.204871 -0.887853 6.154960 10 1 0 3.210986 -0.888471 3.845876 11 1 0 3.210986 0.888471 3.845876 12 1 0 0.718131 0.889538 4.059322 13 1 0 0.718131 -0.889538 4.059322 14 8 0 -0.987814 0.000000 2.307300 15 1 0 -0.954193 0.000000 -0.207705 16 1 0 0.599639 0.888323 -0.224599 17 1 0 0.599639 -0.888323 -0.224599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509542 0.000000 3 O 2.447908 1.397537 0.000000 4 C 3.765568 2.396339 1.456760 0.000000 5 C 4.849443 3.695104 2.407082 1.527000 0.000000 6 C 6.209525 4.903413 3.776146 2.511889 1.541498 7 H 7.020112 5.808316 4.573493 3.463867 2.174193 8 H 6.440193 5.074333 4.093962 2.761954 2.181958 9 H 6.440193 5.074333 4.093962 2.761954 2.181958 10 H 4.932819 3.955148 2.636272 2.152428 1.094173 11 H 4.932819 3.955148 2.636272 2.152428 1.094173 12 H 4.068228 2.654777 2.087816 1.093340 2.174660 13 H 4.068228 2.654777 2.087816 1.093340 2.174660 14 O 2.413249 1.222186 2.288028 2.649452 4.152035 15 H 1.088734 2.109192 3.343819 4.504740 5.740653 16 H 1.093822 2.148500 2.731999 4.094488 4.996576 17 H 1.093822 2.148500 2.731999 4.094488 4.996576 6 7 8 9 10 6 C 0.000000 7 H 1.092961 0.000000 8 H 1.094196 1.775130 0.000000 9 H 1.094196 1.775130 1.775706 0.000000 10 H 2.172672 2.506956 3.082120 2.518757 0.000000 11 H 2.172672 2.506956 2.518757 3.082120 1.776942 12 H 2.769948 3.770720 2.569454 3.124293 3.069397 13 H 2.769948 3.770720 3.124293 2.569454 2.501976 14 O 5.063356 6.080817 5.077992 5.077992 4.559223 15 H 7.007536 7.887268 7.159013 7.159013 5.879592 16 H 6.412455 7.143763 6.578414 6.813981 5.152173 17 H 6.412455 7.143763 6.813981 6.578414 4.836103 11 12 13 14 15 11 H 0.000000 12 H 2.501976 0.000000 13 H 3.069397 1.779076 0.000000 14 O 4.559223 2.602135 2.602135 0.000000 15 H 5.879592 4.668561 4.668561 2.515230 0.000000 16 H 4.836103 4.285559 4.639699 3.117633 1.789915 17 H 5.152173 4.639699 4.285559 3.117633 1.789915 16 17 16 H 0.000000 17 H 1.776646 0.000000 Stoichiometry C5H10O2 Framework group CS[SG(C5H2O2),X(H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.877288 -2.264211 0.000000 2 6 0 1.390286 -0.835384 0.000000 3 8 0 0.000000 -0.693211 0.000000 4 6 0 -0.458173 0.689622 0.000000 5 6 0 -1.985024 0.668303 0.000000 6 6 0 -2.529651 2.110384 0.000000 7 1 0 -3.622548 2.098559 0.000000 8 1 0 -2.188141 2.651080 0.887853 9 1 0 -2.188141 2.651080 -0.887853 10 1 0 -2.339133 0.136853 -0.888471 11 1 0 -2.339133 0.136853 0.888471 12 1 0 -0.071590 1.194267 0.889538 13 1 0 -0.071590 1.194267 -0.889538 14 8 0 2.132682 0.135486 0.000000 15 1 0 2.965702 -2.237794 0.000000 16 1 0 1.512380 -2.787825 0.888323 17 1 0 1.512380 -2.787825 -0.888323 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8620236 1.1362293 1.0182194 Standard basis: 6-31G(d) (6D, 7F) There are 89 symmetry adapted cartesian basis functions of A' symmetry. There are 36 symmetry adapted cartesian basis functions of A" symmetry. There are 89 symmetry adapted basis functions of A' symmetry. There are 36 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 305.8102841348 Hartrees. NAtoms= 17 NActive= 17 NUniq= 13 SFac= 1.71D+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= 5.73D-03 NBF= 89 36 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 89 36 Initial guess from the checkpoint file: "/scratch/webmo-13362/324305/Gau-24223.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.984183 0.000000 0.000000 -0.177152 Ang= -20.41 deg. Initial guess 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") 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. 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) = -347.018153581 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.004992032 0.000000000 0.006083209 2 6 0.001714545 0.000000000 0.028990859 3 8 -0.025594300 0.000000000 -0.013943911 4 6 0.008568136 0.000000000 -0.008634587 5 6 -0.008186879 0.000000000 0.006755168 6 6 0.002192505 0.000000000 -0.007865495 7 1 0.000396311 0.000000000 0.002302926 8 1 -0.000169897 0.000481347 0.001968398 9 1 -0.000169897 -0.000481347 0.001968398 10 1 0.001643880 0.000287860 -0.001847356 11 1 0.001643880 -0.000287860 -0.001847356 12 1 -0.002111230 -0.000317377 0.000255329 13 1 -0.002111230 0.000317377 0.000255329 14 8 0.015143083 0.000000000 -0.010420920 15 1 -0.000307155 0.000000000 -0.001630532 16 1 0.001178108 -0.000397544 -0.001194729 17 1 0.001178108 0.000397544 -0.001194729 ------------------------------------------------------------------- Cartesian Forces: Max 0.028990859 RMS 0.006950973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030518589 RMS 0.004929712 Search for a local minimum. Step number 2 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.71D-02 DEPred=-2.57D-02 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.03D-01 DXNew= 5.0454D-01 9.0985D-01 Trust test= 1.06D+00 RLast= 3.03D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00269 0.00369 Eigenvalues --- 0.00369 0.03763 0.04846 0.05156 0.05513 Eigenvalues --- 0.05572 0.05592 0.07144 0.07404 0.07755 Eigenvalues --- 0.10930 0.11779 0.13462 0.15858 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16214 0.21608 Eigenvalues --- 0.22077 0.22957 0.25000 0.26581 0.28472 Eigenvalues --- 0.28519 0.28918 0.31030 0.33614 0.34798 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34912 0.75464 RFO step: Lambda=-2.79045594D-03 EMin= 2.36824121D-03 Quartic linear search produced a step of 0.26212. Iteration 1 RMS(Cart)= 0.06180205 RMS(Int)= 0.00135678 Iteration 2 RMS(Cart)= 0.00257689 RMS(Int)= 0.00006208 Iteration 3 RMS(Cart)= 0.00000155 RMS(Int)= 0.00006207 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006207 ClnCor: largest displacement from symmetrization is 5.77D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85262 -0.00190 -0.01509 0.01413 -0.00095 2.85167 R2 2.05741 0.00081 -0.00063 0.00379 0.00317 2.06057 R3 2.06702 0.00064 0.00189 -0.00032 0.00158 2.06860 R4 2.06702 0.00064 0.00189 -0.00032 0.00158 2.06860 R5 2.64096 -0.03052 -0.05075 -0.04586 -0.09662 2.54434 R6 2.30960 -0.01837 -0.02616 -0.00159 -0.02775 2.28185 R7 2.75288 -0.00674 -0.02142 0.00437 -0.01705 2.73583 R8 2.88561 -0.00203 -0.00644 0.00071 -0.00573 2.87988 R9 2.06611 0.00086 0.00165 0.00080 0.00245 2.06856 R10 2.06611 0.00086 0.00165 0.00080 0.00245 2.06856 R11 2.91301 -0.00160 0.00074 -0.00812 -0.00738 2.90563 R12 2.06769 0.00118 0.00207 0.00137 0.00344 2.07113 R13 2.06769 0.00118 0.00207 0.00137 0.00344 2.07113 R14 2.06540 0.00114 0.00147 0.00208 0.00354 2.06894 R15 2.06773 0.00117 0.00208 0.00134 0.00342 2.07115 R16 2.06773 0.00117 0.00208 0.00134 0.00342 2.07115 A1 1.87502 0.00212 -0.00933 0.03874 0.02928 1.90431 A2 1.92354 0.00079 0.00338 -0.00259 0.00071 1.92426 A3 1.92354 0.00079 0.00338 -0.00259 0.00071 1.92426 A4 1.92317 -0.00085 0.00329 -0.00891 -0.00574 1.91742 A5 1.92317 -0.00085 0.00329 -0.00891 -0.00574 1.91742 A6 1.89558 -0.00197 -0.00395 -0.01547 -0.01946 1.87612 A7 2.00119 -0.01548 -0.02443 -0.03882 -0.06325 1.93794 A8 2.16028 0.00698 0.01727 0.00768 0.02495 2.18523 A9 2.12171 0.00850 0.00716 0.03114 0.03830 2.16002 A10 1.99265 0.00260 -0.02667 0.05492 0.02825 2.02090 A11 1.87678 0.00017 -0.00887 0.02113 0.01222 1.88900 A12 1.90385 -0.00054 -0.00178 0.00489 0.00311 1.90697 A13 1.90385 -0.00054 -0.00178 0.00489 0.00311 1.90697 A14 1.93905 0.00124 0.00745 -0.00416 0.00315 1.94220 A15 1.93905 0.00124 0.00745 -0.00416 0.00315 1.94220 A16 1.90062 -0.00159 -0.00262 -0.02164 -0.02444 1.87618 A17 1.91794 0.00404 0.00192 0.02510 0.02690 1.94485 A18 1.90750 -0.00121 -0.00082 -0.00370 -0.00467 1.90284 A19 1.90750 -0.00121 -0.00082 -0.00370 -0.00467 1.90284 A20 1.91776 -0.00058 0.00187 -0.00238 -0.00056 1.91720 A21 1.91776 -0.00058 0.00187 -0.00238 -0.00056 1.91720 A22 1.89515 -0.00053 -0.00406 -0.01344 -0.01756 1.87759 A23 1.92108 0.00221 0.00274 0.01270 0.01534 1.93643 A24 1.93051 0.00157 0.00521 0.00166 0.00679 1.93730 A25 1.93051 0.00157 0.00521 0.00166 0.00679 1.93730 A26 1.89382 -0.00193 -0.00441 -0.00552 -0.01001 1.88381 A27 1.89382 -0.00193 -0.00441 -0.00552 -0.01001 1.88381 A28 1.89316 -0.00168 -0.00458 -0.00552 -0.01017 1.88298 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.04598 0.00072 0.00032 0.01124 0.01159 -1.03439 D4 2.09562 0.00072 0.00032 0.01124 0.01159 2.10721 D5 1.04598 -0.00072 -0.00032 -0.01124 -0.01159 1.03439 D6 -2.09562 -0.00072 -0.00032 -0.01124 -0.01159 -2.10721 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -1.03705 0.00128 0.00266 0.01023 0.01295 -1.02410 D11 1.03705 -0.00128 -0.00266 -0.01023 -0.01295 1.02410 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.03588 0.00104 0.00297 0.01034 0.01329 -1.02259 D14 1.03588 -0.00104 -0.00297 -0.01034 -0.01329 1.02259 D15 1.05940 -0.00016 0.00320 -0.01664 -0.01338 1.04602 D16 -3.11807 0.00088 0.00617 -0.00630 -0.00010 -3.11817 D17 -1.04631 -0.00120 0.00023 -0.02698 -0.02667 -1.07298 D18 -1.05940 0.00016 -0.00320 0.01664 0.01338 -1.04602 D19 1.04631 0.00120 -0.00023 0.02698 0.02667 1.07298 D20 3.11807 -0.00088 -0.00617 0.00630 0.00010 3.11817 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 -1.04896 0.00002 -0.00046 0.00237 0.00192 -1.04704 D23 1.04896 -0.00002 0.00046 -0.00237 -0.00192 1.04704 D24 1.04208 -0.00068 -0.00134 -0.00974 -0.01111 1.03097 D25 3.13471 -0.00066 -0.00180 -0.00737 -0.00919 3.12552 D26 -1.05055 -0.00071 -0.00088 -0.01211 -0.01303 -1.06358 D27 -1.04208 0.00068 0.00134 0.00974 0.01111 -1.03097 D28 1.05055 0.00071 0.00088 0.01211 0.01303 1.06358 D29 -3.13471 0.00066 0.00180 0.00737 0.00919 -3.12552 Item Value Threshold Converged? Maximum Force 0.030519 0.000450 NO RMS Force 0.004930 0.000300 NO Maximum Displacement 0.168486 0.001800 NO RMS Displacement 0.063139 0.001200 NO Predicted change in Energy=-3.382955D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.124873 0.000000 0.182254 2 6 0 -0.001270 0.000000 1.686011 3 8 0 1.210611 0.000000 2.272663 4 6 0 1.209550 0.000000 3.720400 5 6 0 2.656662 0.000000 4.198254 6 6 0 2.741357 0.000000 5.733512 7 1 0 3.783831 0.000000 6.068046 8 1 0 2.252025 0.886050 6.153861 9 1 0 2.252025 -0.886050 6.153861 10 1 0 3.165227 -0.884298 3.797528 11 1 0 3.165227 0.884298 3.797528 12 1 0 0.672075 0.882748 4.081099 13 1 0 0.672075 -0.882748 4.081099 14 8 0 -1.042657 0.000000 2.297214 15 1 0 -0.872009 0.000000 -0.259580 16 1 0 0.679556 0.882744 -0.151459 17 1 0 0.679556 -0.882744 -0.151459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509038 0.000000 3 O 2.355555 1.346409 0.000000 4 C 3.700676 2.367451 1.447737 0.000000 5 C 4.747443 3.657317 2.408104 1.523968 0.000000 6 C 6.136974 4.889199 3.784264 2.529635 1.537592 7 H 6.930405 5.790442 4.585454 3.484015 2.183261 8 H 6.400778 5.081743 4.115012 2.791697 2.184769 9 H 6.400778 5.081743 4.115012 2.791697 2.184769 10 H 4.805824 3.907325 2.632056 2.147697 1.095994 11 H 4.805824 3.907325 2.632056 2.147697 1.095994 12 H 4.034807 2.639902 2.083196 1.094636 2.175214 13 H 4.034807 2.639902 2.083196 1.094636 2.175214 14 O 2.415819 1.207501 2.253402 2.664187 4.159197 15 H 1.090409 2.131551 3.278653 4.491451 5.685403 16 H 1.094657 2.149199 2.633937 4.006423 4.858827 17 H 1.094657 2.149199 2.633937 4.006423 4.858827 6 7 8 9 10 6 C 0.000000 7 H 1.094836 0.000000 8 H 1.096004 1.771688 0.000000 9 H 1.096004 1.771688 1.772100 0.000000 10 H 2.170180 2.513942 3.085511 2.527102 0.000000 11 H 2.170180 2.513942 2.527102 3.085511 1.768596 12 H 2.791351 3.796081 2.606261 3.149799 3.068985 13 H 2.791351 3.796081 3.149799 2.606261 2.509228 14 O 5.111448 6.124880 5.149149 5.149149 4.554032 15 H 6.998112 7.855934 7.188665 7.188665 5.791493 16 H 6.297868 7.006997 6.498441 6.734861 4.989539 17 H 6.297868 7.006997 6.734861 6.498441 4.666162 11 12 13 14 15 11 H 0.000000 12 H 2.509228 0.000000 13 H 3.068985 1.765495 0.000000 14 O 4.554032 2.627126 2.627126 0.000000 15 H 5.791493 4.690942 4.690942 2.562483 0.000000 16 H 4.666162 4.232565 4.586019 3.121098 1.788374 17 H 4.989539 4.586019 4.232565 3.121098 1.788374 16 17 16 H 0.000000 17 H 1.765488 0.000000 Stoichiometry C5H10O2 Framework group CS[SG(C5H2O2),X(H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.588534 -2.404403 0.000000 2 6 0 1.322242 -0.919046 0.000000 3 8 0 0.000000 -0.665093 0.000000 4 6 0 -0.372674 0.733856 0.000000 5 6 0 -1.894092 0.821978 0.000000 6 6 0 -2.372207 2.283346 0.000000 7 1 0 -3.465705 2.337452 0.000000 8 1 0 -2.007961 2.815760 0.886050 9 1 0 -2.007961 2.815760 -0.886050 10 1 0 -2.281984 0.303558 -0.884298 11 1 0 -2.281984 0.303558 0.884298 12 1 0 0.053481 1.221068 0.882748 13 1 0 0.053481 1.221068 -0.882748 14 8 0 2.170570 -0.059745 0.000000 15 1 0 2.665682 -2.573942 0.000000 16 1 0 1.138789 -2.869985 0.882744 17 1 0 1.138789 -2.869985 -0.882744 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7832736 1.1532090 1.0301905 Standard basis: 6-31G(d) (6D, 7F) There are 89 symmetry adapted cartesian basis functions of A' symmetry. There are 36 symmetry adapted cartesian basis functions of A" symmetry. There are 89 symmetry adapted basis functions of A' symmetry. There are 36 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 307.8892458045 Hartrees. NAtoms= 17 NActive= 17 NUniq= 13 SFac= 1.71D+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= 5.58D-03 NBF= 89 36 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 89 36 Initial guess from the checkpoint file: "/scratch/webmo-13362/324305/Gau-24223.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999061 0.000000 0.000000 0.043329 Ang= 4.97 deg. Initial guess 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") 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. 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) = -347.020907005 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000307993 0.000000000 -0.001444470 2 6 0.001456768 0.000000000 -0.004582444 3 8 0.004976892 0.000000000 0.004777032 4 6 0.002938565 0.000000000 0.000643920 5 6 -0.002011313 0.000000000 0.002330090 6 6 -0.000672590 0.000000000 -0.003284170 7 1 -0.000133098 0.000000000 -0.000001932 8 1 0.000067766 0.000074114 0.000776938 9 1 0.000067766 -0.000074114 0.000776938 10 1 0.000826821 0.000348123 -0.001038528 11 1 0.000826821 -0.000348123 -0.001038528 12 1 -0.000934625 0.000458442 -0.000743694 13 1 -0.000934625 -0.000458442 -0.000743694 14 8 -0.006856122 0.000000000 0.004341750 15 1 0.000099219 0.000000000 -0.000405606 16 1 0.000294874 0.000035356 -0.000181800 17 1 0.000294874 -0.000035356 -0.000181800 ------------------------------------------------------------------- Cartesian Forces: Max 0.006856122 RMS 0.001864077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008109213 RMS 0.001325424 Search for a local minimum. Step number 3 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.75D-03 DEPred=-3.38D-03 R= 8.14D-01 TightC=F SS= 1.41D+00 RLast= 1.58D-01 DXNew= 8.4853D-01 4.7458D-01 Trust test= 8.14D-01 RLast= 1.58D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00269 0.00369 Eigenvalues --- 0.00369 0.03579 0.04761 0.05014 0.05440 Eigenvalues --- 0.05442 0.05601 0.07126 0.07169 0.08036 Eigenvalues --- 0.10959 0.11998 0.13542 0.15662 0.16000 Eigenvalues --- 0.16000 0.16000 0.16030 0.16169 0.21769 Eigenvalues --- 0.22133 0.23358 0.25019 0.26445 0.28303 Eigenvalues --- 0.28522 0.28859 0.33024 0.34730 0.34808 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34855 0.39010 0.83615 RFO step: Lambda=-2.91747898D-04 EMin= 2.36824121D-03 Quartic linear search produced a step of -0.07493. Iteration 1 RMS(Cart)= 0.01157598 RMS(Int)= 0.00005990 Iteration 2 RMS(Cart)= 0.00007558 RMS(Int)= 0.00002271 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002271 ClnCor: largest displacement from symmetrization is 2.28D-10 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85167 0.00224 0.00007 0.00609 0.00616 2.85783 R2 2.06057 0.00007 -0.00024 0.00042 0.00018 2.06075 R3 2.06860 0.00023 -0.00012 0.00086 0.00074 2.06935 R4 2.06860 0.00023 -0.00012 0.00086 0.00074 2.06935 R5 2.54434 0.00558 0.00724 0.00452 0.01176 2.55610 R6 2.28185 0.00811 0.00208 0.00667 0.00875 2.29060 R7 2.73583 -0.00232 0.00128 -0.00931 -0.00803 2.72779 R8 2.87988 -0.00145 0.00043 -0.00556 -0.00513 2.87475 R9 2.06856 0.00058 -0.00018 0.00184 0.00165 2.07022 R10 2.06856 0.00058 -0.00018 0.00184 0.00165 2.07022 R11 2.90563 -0.00176 0.00055 -0.00623 -0.00568 2.89995 R12 2.07113 0.00048 -0.00026 0.00168 0.00142 2.07255 R13 2.07113 0.00048 -0.00026 0.00168 0.00142 2.07255 R14 2.06894 -0.00013 -0.00027 0.00004 -0.00022 2.06872 R15 2.07115 0.00033 -0.00026 0.00127 0.00102 2.07216 R16 2.07115 0.00033 -0.00026 0.00127 0.00102 2.07216 A1 1.90431 0.00064 -0.00219 0.00634 0.00415 1.90846 A2 1.92426 0.00002 -0.00005 0.00005 0.00000 1.92426 A3 1.92426 0.00002 -0.00005 0.00005 0.00000 1.92426 A4 1.91742 -0.00020 0.00043 -0.00042 0.00002 1.91744 A5 1.91742 -0.00020 0.00043 -0.00042 0.00002 1.91744 A6 1.87612 -0.00030 0.00146 -0.00580 -0.00434 1.87177 A7 1.93794 -0.00074 0.00474 -0.00994 -0.00520 1.93274 A8 2.18523 0.00068 -0.00187 0.00591 0.00404 2.18927 A9 2.16002 0.00006 -0.00287 0.00403 0.00116 2.16118 A10 2.02090 0.00089 -0.00212 0.00369 0.00157 2.02247 A11 1.88900 -0.00138 -0.00092 -0.00681 -0.00770 1.88131 A12 1.90697 -0.00028 -0.00023 -0.00644 -0.00664 1.90033 A13 1.90697 -0.00028 -0.00023 -0.00644 -0.00664 1.90033 A14 1.94220 0.00120 -0.00024 0.01028 0.00999 1.95219 A15 1.94220 0.00120 -0.00024 0.01028 0.00999 1.95219 A16 1.87618 -0.00048 0.00183 -0.00134 0.00037 1.87655 A17 1.94485 -0.00018 -0.00202 0.00493 0.00290 1.94775 A18 1.90284 0.00003 0.00035 -0.00003 0.00030 1.90314 A19 1.90284 0.00003 0.00035 -0.00003 0.00030 1.90314 A20 1.91720 0.00040 0.00004 0.00490 0.00494 1.92214 A21 1.91720 0.00040 0.00004 0.00490 0.00494 1.92214 A22 1.87759 -0.00071 0.00132 -0.01546 -0.01414 1.86345 A23 1.93643 -0.00033 -0.00115 -0.00113 -0.00227 1.93416 A24 1.93730 0.00088 -0.00051 0.00662 0.00610 1.94340 A25 1.93730 0.00088 -0.00051 0.00662 0.00610 1.94340 A26 1.88381 -0.00039 0.00075 -0.00447 -0.00371 1.88009 A27 1.88381 -0.00039 0.00075 -0.00447 -0.00371 1.88009 A28 1.88298 -0.00073 0.00076 -0.00381 -0.00308 1.87990 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.03439 0.00017 -0.00087 0.00355 0.00267 -1.03171 D4 2.10721 0.00017 -0.00087 0.00355 0.00267 2.10988 D5 1.03439 -0.00017 0.00087 -0.00355 -0.00267 1.03171 D6 -2.10721 -0.00017 0.00087 -0.00355 -0.00267 -2.10988 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -1.02410 0.00045 -0.00097 0.00450 0.00354 -1.02056 D11 1.02410 -0.00045 0.00097 -0.00450 -0.00354 1.02056 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.02259 0.00041 -0.00100 0.00929 0.00829 -1.01430 D14 1.02259 -0.00041 0.00100 -0.00929 -0.00829 1.01430 D15 1.04602 0.00050 0.00100 0.00607 0.00711 1.05313 D16 -3.11817 0.00091 0.00001 0.01536 0.01540 -3.10276 D17 -1.07298 0.00010 0.00200 -0.00322 -0.00118 -1.07415 D18 -1.04602 -0.00050 -0.00100 -0.00607 -0.00711 -1.05313 D19 1.07298 -0.00010 -0.00200 0.00322 0.00118 1.07415 D20 3.11817 -0.00091 -0.00001 -0.01536 -0.01540 3.10276 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 -1.04704 -0.00013 -0.00014 -0.00200 -0.00215 -1.04920 D23 1.04704 0.00013 0.00014 0.00200 0.00215 1.04920 D24 1.03097 -0.00019 0.00083 -0.00649 -0.00567 1.02530 D25 3.12552 -0.00032 0.00069 -0.00849 -0.00782 3.11770 D26 -1.06358 -0.00006 0.00098 -0.00450 -0.00351 -1.06709 D27 -1.03097 0.00019 -0.00083 0.00649 0.00567 -1.02530 D28 1.06358 0.00006 -0.00098 0.00450 0.00351 1.06709 D29 -3.12552 0.00032 -0.00069 0.00849 0.00782 -3.11770 Item Value Threshold Converged? Maximum Force 0.008109 0.000450 NO RMS Force 0.001325 0.000300 NO Maximum Displacement 0.028845 0.001800 NO RMS Displacement 0.011594 0.001200 NO Predicted change in Energy=-1.629564D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.132088 0.000000 0.184415 2 6 0 -0.008342 0.000000 1.690180 3 8 0 1.206709 0.000000 2.284537 4 6 0 1.201998 0.000000 3.728016 5 6 0 2.648975 0.000000 4.197552 6 6 0 2.745862 0.000000 5.729078 7 1 0 3.791627 0.000000 6.052781 8 1 0 2.263198 0.885490 6.159598 9 1 0 2.263198 -0.885490 6.159598 10 1 0 3.158351 -0.880301 3.787121 11 1 0 3.158351 0.880301 3.787121 12 1 0 0.658839 0.883572 4.080752 13 1 0 0.658839 -0.883572 4.080752 14 8 0 -1.056938 0.000000 2.298216 15 1 0 -0.858845 0.000000 -0.270832 16 1 0 0.692402 0.881653 -0.144025 17 1 0 0.692402 -0.881653 -0.144025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512299 0.000000 3 O 2.359094 1.352631 0.000000 4 C 3.701596 2.370169 1.443486 0.000000 5 C 4.737087 3.653526 2.395779 1.521252 0.000000 6 C 6.129854 4.888593 3.772778 2.527403 1.534588 7 H 6.915920 5.785504 4.569624 3.480045 2.178883 8 H 6.405353 5.091139 4.112950 2.796933 2.186902 9 H 6.405353 5.091139 4.112950 2.796933 2.186902 10 H 4.786720 3.898723 2.615644 2.146099 1.096744 11 H 4.786720 3.898723 2.615644 2.146099 1.096744 12 H 4.029840 2.634514 2.075391 1.095511 2.180593 13 H 4.029840 2.634514 2.075391 1.095511 2.180593 14 O 2.425271 1.212131 2.263688 2.673410 4.164285 15 H 1.090503 2.137503 3.285791 4.498650 5.680779 16 H 1.095050 2.152362 2.634338 4.003711 4.843014 17 H 1.095050 2.152362 2.634338 4.003711 4.843014 6 7 8 9 10 6 C 0.000000 7 H 1.094719 0.000000 8 H 1.096542 1.769632 0.000000 9 H 1.096542 1.769632 1.770980 0.000000 10 H 2.171699 2.511810 3.089979 2.535740 0.000000 11 H 2.171699 2.511810 2.535740 3.089979 1.760603 12 H 2.802382 3.805780 2.625943 3.166252 3.073277 13 H 2.802382 3.805780 3.166252 2.625943 2.516702 14 O 5.121729 6.132320 5.168914 5.168914 4.556361 15 H 6.999488 7.849520 7.202893 7.202893 5.777523 16 H 6.283896 6.984477 6.496390 6.732449 4.963799 17 H 6.283896 6.984477 6.732449 6.496390 4.640562 11 12 13 14 15 11 H 0.000000 12 H 2.516702 0.000000 13 H 3.073277 1.767144 0.000000 14 O 4.556361 2.627170 2.627170 0.000000 15 H 5.777523 4.692583 4.692583 2.576673 0.000000 16 H 4.640562 4.224910 4.578852 3.130821 1.788786 17 H 4.963799 4.578852 4.224910 3.130821 1.788786 16 17 16 H 0.000000 17 H 1.763306 0.000000 Stoichiometry C5H10O2 Framework group CS[SG(C5H2O2),X(H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.585065 -2.403015 0.000000 2 6 0 1.327999 -0.912725 0.000000 3 8 0 0.000000 -0.655762 0.000000 4 6 0 -0.371849 0.739007 0.000000 5 6 0 -1.891202 0.814991 0.000000 6 6 0 -2.384093 2.268269 0.000000 7 1 0 -3.478087 2.308083 0.000000 8 1 0 -2.030388 2.809753 0.885490 9 1 0 -2.030388 2.809753 -0.885490 10 1 0 -2.275933 0.285935 -0.880301 11 1 0 -2.275933 0.285935 0.880301 12 1 0 0.060541 1.221173 0.883572 13 1 0 0.060541 1.221173 -0.883572 14 8 0 2.181768 -0.052295 0.000000 15 1 0 2.660424 -2.584119 0.000000 16 1 0 1.129779 -2.866198 0.881653 17 1 0 1.129779 -2.866198 -0.881653 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7243842 1.1546124 1.0301974 Standard basis: 6-31G(d) (6D, 7F) There are 89 symmetry adapted cartesian basis functions of A' symmetry. There are 36 symmetry adapted cartesian basis functions of A" symmetry. There are 89 symmetry adapted basis functions of A' symmetry. There are 36 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 307.6943514306 Hartrees. NAtoms= 17 NActive= 17 NUniq= 13 SFac= 1.71D+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= 5.60D-03 NBF= 89 36 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 89 36 Initial guess from the checkpoint file: "/scratch/webmo-13362/324305/Gau-24223.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001495 Ang= -0.17 deg. Initial guess 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") 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. 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) = -347.021060221 A.U. after 10 cycles NFock= 10 Conv=0.87D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000252478 0.000000000 -0.000014117 2 6 -0.000606659 0.000000000 -0.000891116 3 8 -0.000419324 0.000000000 -0.000524372 4 6 0.000572503 0.000000000 0.000039501 5 6 -0.000767933 0.000000000 0.001664625 6 6 0.000240241 0.000000000 -0.001105334 7 1 0.000086572 0.000000000 0.000173781 8 1 0.000003139 -0.000017064 0.000072407 9 1 0.000003139 0.000017064 0.000072407 10 1 0.000031227 -0.000088563 -0.000193270 11 1 0.000031227 0.000088563 -0.000193270 12 1 -0.000049254 0.000011045 0.000339733 13 1 -0.000049254 -0.000011045 0.000339733 14 8 0.001196915 0.000000000 -0.000015253 15 1 0.000049107 0.000000000 -0.000089946 16 1 -0.000034585 0.000055260 0.000162245 17 1 -0.000034585 -0.000055260 0.000162245 ------------------------------------------------------------------- Cartesian Forces: Max 0.001664625 RMS 0.000408918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001215732 RMS 0.000292909 Search for a local minimum. Step number 4 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.53D-04 DEPred=-1.63D-04 R= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 4.67D-02 DXNew= 8.4853D-01 1.4017D-01 Trust test= 9.40D-01 RLast= 4.67D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00269 0.00369 Eigenvalues --- 0.00369 0.03531 0.04351 0.05049 0.05375 Eigenvalues --- 0.05435 0.05753 0.07061 0.07131 0.07997 Eigenvalues --- 0.11117 0.12041 0.13512 0.15156 0.16000 Eigenvalues --- 0.16000 0.16001 0.16049 0.16217 0.21172 Eigenvalues --- 0.22380 0.23498 0.25057 0.26722 0.27784 Eigenvalues --- 0.28645 0.28769 0.34589 0.34743 0.34802 Eigenvalues --- 0.34811 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.36508 0.38554 0.88408 RFO step: Lambda=-2.06797973D-05 EMin= 2.36824121D-03 Quartic linear search produced a step of -0.05615. Iteration 1 RMS(Cart)= 0.00286904 RMS(Int)= 0.00000407 Iteration 2 RMS(Cart)= 0.00000577 RMS(Int)= 0.00000133 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000133 ClnCor: largest displacement from symmetrization is 1.87D-10 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85783 -0.00024 -0.00035 -0.00010 -0.00045 2.85738 R2 2.06075 -0.00001 -0.00001 0.00000 -0.00001 2.06074 R3 2.06935 -0.00002 -0.00004 0.00006 0.00002 2.06936 R4 2.06935 -0.00002 -0.00004 0.00006 0.00002 2.06936 R5 2.55610 0.00001 -0.00066 0.00111 0.00045 2.55655 R6 2.29060 -0.00104 -0.00049 -0.00041 -0.00090 2.28969 R7 2.72779 0.00122 0.00045 0.00229 0.00274 2.73053 R8 2.87475 -0.00021 0.00029 -0.00142 -0.00113 2.87362 R9 2.07022 0.00014 -0.00009 0.00062 0.00053 2.07074 R10 2.07022 0.00014 -0.00009 0.00062 0.00053 2.07074 R11 2.89995 -0.00076 0.00032 -0.00325 -0.00293 2.89702 R12 2.07255 0.00016 -0.00008 0.00063 0.00055 2.07310 R13 2.07255 0.00016 -0.00008 0.00063 0.00055 2.07310 R14 2.06872 0.00013 0.00001 0.00034 0.00036 2.06907 R15 2.07216 0.00001 -0.00006 0.00019 0.00013 2.07230 R16 2.07216 0.00001 -0.00006 0.00019 0.00013 2.07230 A1 1.90846 0.00024 -0.00023 0.00200 0.00177 1.91022 A2 1.92426 -0.00024 0.00000 -0.00144 -0.00144 1.92282 A3 1.92426 -0.00024 0.00000 -0.00144 -0.00144 1.92282 A4 1.91744 0.00002 0.00000 0.00027 0.00027 1.91771 A5 1.91744 0.00002 0.00000 0.00027 0.00027 1.91771 A6 1.87177 0.00019 0.00024 0.00029 0.00053 1.87231 A7 1.93274 0.00056 0.00029 0.00122 0.00151 1.93426 A8 2.18927 0.00039 -0.00023 0.00214 0.00191 2.19118 A9 2.16118 -0.00095 -0.00007 -0.00336 -0.00342 2.15775 A10 2.02247 0.00044 -0.00009 0.00166 0.00157 2.02404 A11 1.88131 0.00003 0.00043 -0.00036 0.00007 1.88138 A12 1.90033 0.00016 0.00037 0.00120 0.00157 1.90190 A13 1.90033 0.00016 0.00037 0.00120 0.00157 1.90190 A14 1.95219 -0.00014 -0.00056 -0.00007 -0.00063 1.95156 A15 1.95219 -0.00014 -0.00056 -0.00007 -0.00063 1.95156 A16 1.87655 -0.00005 -0.00002 -0.00179 -0.00181 1.87474 A17 1.94775 0.00073 -0.00016 0.00400 0.00384 1.95159 A18 1.90314 -0.00029 -0.00002 -0.00151 -0.00153 1.90161 A19 1.90314 -0.00029 -0.00002 -0.00151 -0.00153 1.90161 A20 1.92214 -0.00013 -0.00028 0.00088 0.00060 1.92274 A21 1.92214 -0.00013 -0.00028 0.00088 0.00060 1.92274 A22 1.86345 0.00008 0.00079 -0.00309 -0.00230 1.86114 A23 1.93416 0.00018 0.00013 0.00088 0.00101 1.93517 A24 1.94340 0.00005 -0.00034 0.00108 0.00074 1.94414 A25 1.94340 0.00005 -0.00034 0.00108 0.00074 1.94414 A26 1.88009 -0.00011 0.00021 -0.00106 -0.00085 1.87925 A27 1.88009 -0.00011 0.00021 -0.00106 -0.00085 1.87925 A28 1.87990 -0.00008 0.00017 -0.00112 -0.00094 1.87896 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.03171 0.00003 -0.00015 0.00071 0.00056 -1.03115 D4 2.10988 0.00003 -0.00015 0.00071 0.00056 2.11044 D5 1.03171 -0.00003 0.00015 -0.00071 -0.00056 1.03115 D6 -2.10988 -0.00003 0.00015 -0.00071 -0.00056 -2.11044 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -1.02056 -0.00006 -0.00020 0.00040 0.00020 -1.02036 D11 1.02056 0.00006 0.00020 -0.00040 -0.00020 1.02036 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.01430 0.00012 -0.00047 0.00269 0.00222 -1.01208 D14 1.01430 -0.00012 0.00047 -0.00269 -0.00222 1.01208 D15 1.05313 -0.00014 -0.00040 -0.00120 -0.00160 1.05153 D16 -3.10276 -0.00002 -0.00086 0.00148 0.00062 -3.10215 D17 -1.07415 -0.00025 0.00007 -0.00389 -0.00382 -1.07798 D18 -1.05313 0.00014 0.00040 0.00120 0.00160 -1.05153 D19 1.07415 0.00025 -0.00007 0.00389 0.00382 1.07798 D20 3.10276 0.00002 0.00086 -0.00148 -0.00062 3.10215 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 -1.04920 0.00002 0.00012 -0.00002 0.00010 -1.04910 D23 1.04920 -0.00002 -0.00012 0.00002 -0.00010 1.04910 D24 1.02530 -0.00003 0.00032 -0.00137 -0.00105 1.02426 D25 3.11770 -0.00001 0.00044 -0.00139 -0.00095 3.11675 D26 -1.06709 -0.00005 0.00020 -0.00134 -0.00115 -1.06824 D27 -1.02530 0.00003 -0.00032 0.00137 0.00105 -1.02426 D28 1.06709 0.00005 -0.00020 0.00134 0.00115 1.06824 D29 -3.11770 0.00001 -0.00044 0.00139 0.00095 -3.11675 Item Value Threshold Converged? Maximum Force 0.001216 0.000450 NO RMS Force 0.000293 0.000300 YES Maximum Displacement 0.008317 0.001800 NO RMS Displacement 0.002867 0.001200 NO Predicted change in Energy=-1.088545D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.132342 0.000000 0.182222 2 6 0 -0.008769 0.000000 1.687685 3 8 0 1.205317 0.000000 2.284552 4 6 0 1.200005 0.000000 3.729477 5 6 0 2.646188 0.000000 4.199526 6 6 0 2.748114 0.000000 5.729170 7 1 0 3.794817 0.000000 6.050471 8 1 0 2.266980 0.885242 6.162085 9 1 0 2.266980 -0.885242 6.162085 10 1 0 3.155079 -0.879781 3.786607 11 1 0 3.155079 0.879781 3.786607 12 1 0 0.656669 0.883210 4.083707 13 1 0 0.656669 -0.883210 4.083707 14 8 0 -1.056074 0.000000 2.296995 15 1 0 -0.857566 0.000000 -0.275233 16 1 0 0.693441 0.881833 -0.144415 17 1 0 0.693441 -0.881833 -0.144415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512062 0.000000 3 O 2.360310 1.352869 0.000000 4 C 3.704446 2.372772 1.444935 0.000000 5 C 4.739003 3.654879 2.396505 1.520654 0.000000 6 C 6.132772 4.892239 3.774337 2.528916 1.533036 7 H 6.917375 5.788019 4.570302 3.481388 2.178382 8 H 6.410858 5.097346 4.116558 2.799941 2.186113 9 H 6.410858 5.097346 4.116558 2.799941 2.186113 10 H 4.785661 3.897361 2.613763 2.144666 1.097036 11 H 4.785661 3.897361 2.613763 2.144666 1.097036 12 H 4.034422 2.638899 2.077988 1.095789 2.179830 13 H 4.034422 2.638899 2.077988 1.095789 2.179830 14 O 2.425818 1.211653 2.261425 2.672433 4.162495 15 H 1.090497 2.138575 3.287550 4.502366 5.683288 16 H 1.095059 2.151121 2.634299 4.005156 4.843622 17 H 1.095059 2.151121 2.634299 4.005156 4.843622 6 7 8 9 10 6 C 0.000000 7 H 1.094907 0.000000 8 H 1.096613 1.769293 0.000000 9 H 1.096613 1.769293 1.770484 0.000000 10 H 2.170987 2.511645 3.089810 2.536069 0.000000 11 H 2.170987 2.511645 2.536069 3.089810 1.759562 12 H 2.803882 3.807387 2.629213 3.168624 3.072208 13 H 2.803882 3.807387 3.168624 2.629213 2.516016 14 O 5.123639 6.133492 5.173515 5.173515 4.552666 15 H 7.003841 7.852337 7.210097 7.210097 5.777013 16 H 6.284769 6.983751 6.499845 6.735765 4.961440 17 H 6.284769 6.983751 6.735765 6.499845 4.638168 11 12 13 14 15 11 H 0.000000 12 H 2.516016 0.000000 13 H 3.072208 1.766420 0.000000 14 O 4.552666 2.627905 2.627905 0.000000 15 H 5.777013 4.698225 4.698225 2.579876 0.000000 16 H 4.638168 4.228282 4.581893 3.130322 1.788957 17 H 4.961440 4.581893 4.228282 3.130322 1.788957 16 17 16 H 0.000000 17 H 1.763667 0.000000 Stoichiometry C5H10O2 Framework group CS[SG(C5H2O2),X(H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.581441 -2.407393 0.000000 2 6 0 1.327333 -0.916836 0.000000 3 8 0 0.000000 -0.655220 0.000000 4 6 0 -0.369563 0.741655 0.000000 5 6 0 -1.888167 0.820605 0.000000 6 6 0 -2.383270 2.271492 0.000000 7 1 0 -3.477486 2.310375 0.000000 8 1 0 -2.030856 2.814365 0.885242 9 1 0 -2.030856 2.814365 -0.885242 10 1 0 -2.272574 0.289847 -0.879781 11 1 0 -2.272574 0.289847 0.879781 12 1 0 0.063329 1.224664 0.883210 13 1 0 0.063329 1.224664 -0.883210 14 8 0 2.180807 -0.056786 0.000000 15 1 0 2.656112 -2.592500 0.000000 16 1 0 1.124238 -2.868360 0.881833 17 1 0 1.124238 -2.868360 -0.881833 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7345599 1.1535739 1.0295369 Standard basis: 6-31G(d) (6D, 7F) There are 89 symmetry adapted cartesian basis functions of A' symmetry. There are 36 symmetry adapted cartesian basis functions of A" symmetry. There are 89 symmetry adapted basis functions of A' symmetry. There are 36 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 307.6610586603 Hartrees. NAtoms= 17 NActive= 17 NUniq= 13 SFac= 1.71D+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= 5.60D-03 NBF= 89 36 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 89 36 Initial guess from the checkpoint file: "/scratch/webmo-13362/324305/Gau-24223.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000835 Ang= 0.10 deg. Initial guess 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") 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) = -347.021070999 A.U. after 8 cycles NFock= 8 Conv=0.54D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000053683 0.000000000 0.000109883 2 6 -0.000119034 0.000000000 0.000075059 3 8 0.000141065 0.000000000 -0.000109373 4 6 -0.000169027 0.000000000 -0.000092755 5 6 0.000032906 0.000000000 0.000295538 6 6 0.000062416 0.000000000 -0.000264647 7 1 0.000013263 0.000000000 0.000011383 8 1 -0.000008739 0.000001114 0.000017137 9 1 -0.000008739 -0.000001114 0.000017137 10 1 0.000001844 -0.000052198 -0.000013458 11 1 0.000001844 0.000052198 -0.000013458 12 1 -0.000003614 -0.000024620 -0.000017212 13 1 -0.000003614 0.000024620 -0.000017212 14 8 0.000056052 0.000000000 -0.000136073 15 1 0.000019213 0.000000000 0.000041985 16 1 -0.000034760 0.000006725 0.000048032 17 1 -0.000034760 -0.000006725 0.000048032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295538 RMS 0.000077430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000242723 RMS 0.000060781 Search for a local minimum. Step number 5 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.08D-05 DEPred=-1.09D-05 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 1.18D-02 DXNew= 8.4853D-01 3.5445D-02 Trust test= 9.90D-01 RLast= 1.18D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00269 0.00369 Eigenvalues --- 0.00369 0.03506 0.04267 0.05045 0.05371 Eigenvalues --- 0.05425 0.05771 0.07100 0.07125 0.07959 Eigenvalues --- 0.11101 0.12072 0.13514 0.14741 0.15827 Eigenvalues --- 0.16000 0.16000 0.16047 0.16164 0.20002 Eigenvalues --- 0.22328 0.23408 0.25414 0.27044 0.27507 Eigenvalues --- 0.28654 0.29179 0.34568 0.34758 0.34792 Eigenvalues --- 0.34809 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34872 0.37909 0.40027 0.87972 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-5.08874225D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00965 -0.00965 Iteration 1 RMS(Cart)= 0.00084121 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 1.44D-10 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85738 -0.00024 0.00000 -0.00078 -0.00079 2.85660 R2 2.06074 -0.00004 0.00000 -0.00010 -0.00010 2.06064 R3 2.06936 -0.00003 0.00000 -0.00007 -0.00007 2.06929 R4 2.06936 -0.00003 0.00000 -0.00007 -0.00007 2.06929 R5 2.55655 -0.00004 0.00000 0.00005 0.00006 2.55661 R6 2.28969 -0.00012 -0.00001 -0.00010 -0.00011 2.28959 R7 2.73053 -0.00007 0.00003 -0.00011 -0.00009 2.73044 R8 2.87362 0.00010 -0.00001 0.00028 0.00027 2.87389 R9 2.07074 -0.00002 0.00001 -0.00003 -0.00003 2.07071 R10 2.07074 -0.00002 0.00001 -0.00003 -0.00003 2.07071 R11 2.89702 -0.00021 -0.00003 -0.00094 -0.00097 2.89605 R12 2.07310 0.00005 0.00001 0.00017 0.00018 2.07327 R13 2.07310 0.00005 0.00001 0.00017 0.00018 2.07327 R14 2.06907 0.00001 0.00000 0.00006 0.00006 2.06913 R15 2.07230 0.00001 0.00000 0.00005 0.00005 2.07235 R16 2.07230 0.00001 0.00000 0.00005 0.00005 2.07235 A1 1.91022 -0.00003 0.00002 -0.00005 -0.00003 1.91019 A2 1.92282 -0.00005 -0.00001 -0.00034 -0.00035 1.92247 A3 1.92282 -0.00005 -0.00001 -0.00034 -0.00035 1.92247 A4 1.91771 0.00003 0.00000 0.00011 0.00011 1.91782 A5 1.91771 0.00003 0.00000 0.00011 0.00011 1.91782 A6 1.87231 0.00006 0.00001 0.00051 0.00052 1.87283 A7 1.93426 -0.00014 0.00001 -0.00051 -0.00050 1.93376 A8 2.19118 -0.00004 0.00002 -0.00006 -0.00004 2.19114 A9 2.15775 0.00017 -0.00003 0.00057 0.00054 2.15829 A10 2.02404 -0.00016 0.00002 -0.00045 -0.00043 2.02361 A11 1.88138 -0.00007 0.00000 -0.00037 -0.00037 1.88100 A12 1.90190 0.00001 0.00002 0.00002 0.00003 1.90193 A13 1.90190 0.00001 0.00002 0.00002 0.00003 1.90193 A14 1.95156 0.00003 -0.00001 0.00024 0.00023 1.95180 A15 1.95156 0.00003 -0.00001 0.00024 0.00023 1.95180 A16 1.87474 -0.00002 -0.00002 -0.00014 -0.00015 1.87458 A17 1.95159 0.00014 0.00004 0.00087 0.00091 1.95249 A18 1.90161 -0.00005 -0.00001 -0.00034 -0.00035 1.90126 A19 1.90161 -0.00005 -0.00001 -0.00034 -0.00035 1.90126 A20 1.92274 -0.00004 0.00001 -0.00009 -0.00009 1.92265 A21 1.92274 -0.00004 0.00001 -0.00009 -0.00009 1.92265 A22 1.86114 0.00003 -0.00002 -0.00006 -0.00009 1.86106 A23 1.93517 0.00001 0.00001 0.00012 0.00013 1.93530 A24 1.94414 0.00001 0.00001 0.00013 0.00014 1.94428 A25 1.94414 0.00001 0.00001 0.00013 0.00014 1.94428 A26 1.87925 -0.00001 -0.00001 -0.00008 -0.00009 1.87915 A27 1.87925 -0.00001 -0.00001 -0.00008 -0.00009 1.87915 A28 1.87896 -0.00002 -0.00001 -0.00024 -0.00025 1.87871 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.03115 -0.00001 0.00001 -0.00011 -0.00010 -1.03126 D4 2.11044 -0.00001 0.00001 -0.00011 -0.00010 2.11033 D5 1.03115 0.00001 -0.00001 0.00011 0.00010 1.03126 D6 -2.11044 0.00001 -0.00001 0.00011 0.00010 -2.11033 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -1.02036 0.00000 0.00000 0.00007 0.00007 -1.02029 D11 1.02036 0.00000 0.00000 -0.00007 -0.00007 1.02029 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.01208 0.00001 0.00002 0.00022 0.00024 -1.01184 D14 1.01208 -0.00001 -0.00002 -0.00022 -0.00024 1.01184 D15 1.05153 0.00001 -0.00002 0.00008 0.00006 1.05159 D16 -3.10215 0.00002 0.00001 0.00030 0.00031 -3.10184 D17 -1.07798 0.00000 -0.00004 -0.00014 -0.00018 -1.07816 D18 -1.05153 -0.00001 0.00002 -0.00008 -0.00006 -1.05159 D19 1.07798 0.00000 0.00004 0.00014 0.00018 1.07816 D20 3.10215 -0.00002 -0.00001 -0.00030 -0.00031 3.10184 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 -1.04910 0.00000 0.00000 0.00006 0.00006 -1.04904 D23 1.04910 0.00000 0.00000 -0.00006 -0.00006 1.04904 D24 1.02426 0.00000 -0.00001 -0.00009 -0.00010 1.02415 D25 3.11675 0.00000 -0.00001 -0.00003 -0.00004 3.11671 D26 -1.06824 -0.00001 -0.00001 -0.00016 -0.00017 -1.06841 D27 -1.02426 0.00000 0.00001 0.00009 0.00010 -1.02415 D28 1.06824 0.00001 0.00001 0.00016 0.00017 1.06841 D29 -3.11675 0.00000 0.00001 0.00003 0.00004 -3.11671 Item Value Threshold Converged? Maximum Force 0.000243 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.002187 0.001800 NO RMS Displacement 0.000841 0.001200 YES Predicted change in Energy=-5.098584D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.132952 0.000000 0.182702 2 6 0 -0.008910 0.000000 1.687677 3 8 0 1.205189 0.000000 2.284587 4 6 0 1.199218 0.000000 3.729464 5 6 0 2.645496 0.000000 4.199676 6 6 0 2.748647 0.000000 5.728725 7 1 0 3.795601 0.000000 6.049314 8 1 0 2.267838 0.885184 6.162187 9 1 0 2.267838 -0.885184 6.162187 10 1 0 3.154206 -0.879827 3.786385 11 1 0 3.154206 0.879827 3.786385 12 1 0 0.655667 0.883147 4.083473 13 1 0 0.655667 -0.883147 4.083473 14 8 0 -1.056511 0.000000 2.296364 15 1 0 -0.856682 0.000000 -0.275220 16 1 0 0.694146 0.881971 -0.143272 17 1 0 0.694146 -0.881971 -0.143272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511646 0.000000 3 O 2.359579 1.352900 0.000000 4 C 3.703571 2.372439 1.444889 0.000000 5 C 4.738033 3.654588 2.396258 1.520796 0.000000 6 C 6.131902 4.892258 3.774168 2.529382 1.532524 7 H 6.916078 5.787762 4.569836 3.481797 2.178050 8 H 6.410579 5.097879 4.116862 2.800650 2.185777 9 H 6.410579 5.097879 4.116862 2.800650 2.185777 10 H 4.784203 3.896662 2.613075 2.144601 1.097129 11 H 4.784203 3.896662 2.613075 2.144601 1.097129 12 H 4.033508 2.638456 2.077958 1.095773 2.180108 13 H 4.033508 2.638456 2.077958 1.095773 2.180108 14 O 2.425364 1.211597 2.261730 2.672468 4.162626 15 H 1.090444 2.138149 3.286932 4.501579 5.682424 16 H 1.095021 2.150474 2.633162 4.003880 4.842194 17 H 1.095021 2.150474 2.633162 4.003880 4.842194 6 7 8 9 10 6 C 0.000000 7 H 1.094938 0.000000 8 H 1.096639 1.769280 0.000000 9 H 1.096639 1.769280 1.770367 0.000000 10 H 2.170543 2.511241 3.089554 2.535766 0.000000 11 H 2.170543 2.511241 2.535766 3.089554 1.759655 12 H 2.804883 3.808368 2.630618 3.169723 3.072301 13 H 2.804883 3.808368 3.169723 2.630618 2.516141 14 O 5.124483 6.134136 5.174884 5.174884 4.552405 15 H 7.003267 7.851335 7.210158 7.210158 5.775634 16 H 6.283247 6.981763 6.498872 6.734847 4.959641 17 H 6.283247 6.981763 6.734847 6.498872 4.636174 11 12 13 14 15 11 H 0.000000 12 H 2.516141 0.000000 13 H 3.072301 1.766295 0.000000 14 O 4.552405 2.627786 2.627786 0.000000 15 H 5.775634 4.697377 4.697377 2.579337 0.000000 16 H 4.636174 4.226920 4.580666 3.129617 1.788952 17 H 4.959641 4.580666 4.226920 3.129617 1.788952 16 17 16 H 0.000000 17 H 1.763942 0.000000 Stoichiometry C5H10O2 Framework group CS[SG(C5H2O2),X(H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.580640 -2.407035 0.000000 2 6 0 1.327361 -0.916759 0.000000 3 8 0 0.000000 -0.655124 0.000000 4 6 0 -0.368936 0.741869 0.000000 5 6 0 -1.887675 0.820929 0.000000 6 6 0 -2.383828 2.270915 0.000000 7 1 0 -3.478103 2.309028 0.000000 8 1 0 -2.031879 2.814237 0.885184 9 1 0 -2.031879 2.814237 -0.885184 10 1 0 -2.271802 0.289852 -0.879827 11 1 0 -2.271802 0.289852 0.879827 12 1 0 0.064213 1.224727 0.883147 13 1 0 0.064213 1.224727 -0.883147 14 8 0 2.181269 -0.057219 0.000000 15 1 0 2.655170 -2.592647 0.000000 16 1 0 1.123180 -2.867393 0.881971 17 1 0 1.123180 -2.867393 -0.881971 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7353407 1.1537138 1.0296631 Standard basis: 6-31G(d) (6D, 7F) There are 89 symmetry adapted cartesian basis functions of A' symmetry. There are 36 symmetry adapted cartesian basis functions of A" symmetry. There are 89 symmetry adapted basis functions of A' symmetry. There are 36 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 307.6814142800 Hartrees. NAtoms= 17 NActive= 17 NUniq= 13 SFac= 1.71D+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= 5.59D-03 NBF= 89 36 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 89 36 Initial guess from the checkpoint file: "/scratch/webmo-13362/324305/Gau-24223.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000009 Ang= 0.00 deg. Initial guess 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") 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) = -347.021071501 A.U. after 7 cycles NFock= 7 Conv=0.80D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000021939 0.000000000 -0.000019662 2 6 -0.000057841 0.000000000 0.000040678 3 8 0.000017103 0.000000000 0.000017107 4 6 -0.000067564 0.000000000 -0.000011517 5 6 0.000061925 0.000000000 -0.000001480 6 6 0.000005275 0.000000000 -0.000002449 7 1 -0.000001571 0.000000000 -0.000003133 8 1 -0.000000247 0.000001591 0.000012270 9 1 -0.000000247 -0.000001591 0.000012270 10 1 -0.000015460 -0.000003840 -0.000005275 11 1 -0.000015460 0.000003840 -0.000005275 12 1 0.000011401 -0.000004048 -0.000007718 13 1 0.000011401 0.000004048 -0.000007718 14 8 0.000047067 0.000000000 -0.000003735 15 1 -0.000003725 0.000000000 0.000001482 16 1 -0.000006999 -0.000004518 -0.000007924 17 1 -0.000006999 0.000004518 -0.000007924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067564 RMS 0.000019212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043804 RMS 0.000011963 Search for a local minimum. Step number 6 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.02D-07 DEPred=-5.10D-07 R= 9.84D-01 Trust test= 9.84D-01 RLast= 2.24D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00269 0.00369 Eigenvalues --- 0.00369 0.03501 0.04319 0.05047 0.05371 Eigenvalues --- 0.05424 0.05776 0.07087 0.07127 0.07719 Eigenvalues --- 0.11145 0.12078 0.13512 0.14345 0.15829 Eigenvalues --- 0.16000 0.16000 0.16045 0.16465 0.19233 Eigenvalues --- 0.22324 0.23083 0.25250 0.27453 0.27835 Eigenvalues --- 0.28571 0.31813 0.34579 0.34733 0.34796 Eigenvalues --- 0.34810 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34819 0.34939 0.37909 0.39913 0.87285 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.98278924D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.97940 0.02268 -0.00208 Iteration 1 RMS(Cart)= 0.00012894 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.24D-10 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85660 0.00004 0.00002 0.00009 0.00010 2.85670 R2 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R3 2.06929 0.00000 0.00000 -0.00002 -0.00001 2.06928 R4 2.06929 0.00000 0.00000 -0.00002 -0.00001 2.06928 R5 2.55661 0.00000 0.00000 0.00002 0.00001 2.55663 R6 2.28959 -0.00004 0.00000 -0.00005 -0.00005 2.28954 R7 2.73044 -0.00001 0.00001 -0.00004 -0.00003 2.73041 R8 2.87389 0.00003 -0.00001 0.00012 0.00011 2.87400 R9 2.07071 -0.00001 0.00000 -0.00004 -0.00003 2.07068 R10 2.07071 -0.00001 0.00000 -0.00004 -0.00003 2.07068 R11 2.89605 0.00002 0.00001 0.00002 0.00004 2.89609 R12 2.07327 0.00000 0.00000 0.00000 0.00000 2.07327 R13 2.07327 0.00000 0.00000 0.00000 0.00000 2.07327 R14 2.06913 0.00000 0.00000 -0.00001 -0.00001 2.06913 R15 2.07235 0.00001 0.00000 0.00002 0.00002 2.07237 R16 2.07235 0.00001 0.00000 0.00002 0.00002 2.07237 A1 1.91019 -0.00001 0.00000 -0.00006 -0.00006 1.91013 A2 1.92247 0.00001 0.00000 0.00007 0.00007 1.92254 A3 1.92247 0.00001 0.00000 0.00007 0.00007 1.92254 A4 1.91782 -0.00001 0.00000 -0.00005 -0.00005 1.91778 A5 1.91782 -0.00001 0.00000 -0.00005 -0.00005 1.91778 A6 1.87283 -0.00001 -0.00001 0.00002 0.00001 1.87283 A7 1.93376 0.00001 0.00001 0.00004 0.00005 1.93381 A8 2.19114 0.00001 0.00000 0.00004 0.00005 2.19118 A9 2.15829 -0.00003 -0.00002 -0.00008 -0.00010 2.15820 A10 2.02361 -0.00004 0.00001 -0.00015 -0.00014 2.02347 A11 1.88100 -0.00001 0.00001 -0.00010 -0.00010 1.88091 A12 1.90193 0.00000 0.00000 -0.00001 0.00000 1.90192 A13 1.90193 0.00000 0.00000 -0.00001 0.00000 1.90192 A14 1.95180 0.00000 -0.00001 0.00001 0.00001 1.95180 A15 1.95180 0.00000 -0.00001 0.00001 0.00001 1.95180 A16 1.87458 0.00000 0.00000 0.00009 0.00009 1.87468 A17 1.95249 0.00002 -0.00001 0.00011 0.00010 1.95259 A18 1.90126 -0.00001 0.00000 -0.00015 -0.00015 1.90111 A19 1.90126 -0.00001 0.00000 -0.00015 -0.00015 1.90111 A20 1.92265 0.00000 0.00000 0.00005 0.00005 1.92270 A21 1.92265 0.00000 0.00000 0.00005 0.00005 1.92270 A22 1.86106 0.00001 0.00000 0.00009 0.00009 1.86115 A23 1.93530 -0.00001 0.00000 -0.00004 -0.00004 1.93526 A24 1.94428 0.00001 0.00000 0.00009 0.00009 1.94436 A25 1.94428 0.00001 0.00000 0.00009 0.00009 1.94436 A26 1.87915 0.00000 0.00000 -0.00004 -0.00004 1.87912 A27 1.87915 0.00000 0.00000 -0.00004 -0.00004 1.87912 A28 1.87871 -0.00001 0.00000 -0.00007 -0.00007 1.87864 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.03126 0.00000 0.00000 -0.00005 -0.00005 -1.03131 D4 2.11033 0.00000 0.00000 -0.00005 -0.00005 2.11028 D5 1.03126 0.00000 0.00000 0.00005 0.00005 1.03131 D6 -2.11033 0.00000 0.00000 0.00005 0.00005 -2.11028 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -1.02029 -0.00001 0.00000 -0.00005 -0.00005 -1.02034 D11 1.02029 0.00001 0.00000 0.00005 0.00005 1.02034 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.01184 0.00000 0.00000 0.00003 0.00003 -1.01181 D14 1.01184 0.00000 0.00000 -0.00003 -0.00003 1.01181 D15 1.05159 0.00000 0.00000 0.00007 0.00006 1.05166 D16 -3.10184 0.00001 -0.00001 0.00010 0.00009 -3.10175 D17 -1.07816 0.00000 0.00000 0.00004 0.00004 -1.07812 D18 -1.05159 0.00000 0.00000 -0.00007 -0.00006 -1.05166 D19 1.07816 0.00000 0.00000 -0.00004 -0.00004 1.07812 D20 3.10184 -0.00001 0.00001 -0.00010 -0.00009 3.10175 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 -1.04904 0.00000 0.00000 -0.00001 -0.00001 -1.04905 D23 1.04904 0.00000 0.00000 0.00001 0.00001 1.04905 D24 1.02415 0.00001 0.00000 0.00008 0.00008 1.02424 D25 3.11671 0.00000 0.00000 0.00007 0.00007 3.11678 D26 -1.06841 0.00001 0.00000 0.00010 0.00010 -1.06831 D27 -1.02415 -0.00001 0.00000 -0.00008 -0.00008 -1.02424 D28 1.06841 -0.00001 0.00000 -0.00010 -0.00010 1.06831 D29 -3.11671 0.00000 0.00000 -0.00007 -0.00007 -3.11678 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000360 0.001800 YES RMS Displacement 0.000129 0.001200 YES Predicted change in Energy=-2.124908D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5116 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0904 -DE/DX = 0.0 ! ! R3 R(1,16) 1.095 -DE/DX = 0.0 ! ! R4 R(1,17) 1.095 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3529 -DE/DX = 0.0 ! ! R6 R(2,14) 1.2116 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4449 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5208 -DE/DX = 0.0 ! ! R9 R(4,12) 1.0958 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0958 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5325 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0971 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0971 -DE/DX = 0.0 ! ! R14 R(6,7) 1.0949 -DE/DX = 0.0 ! ! R15 R(6,8) 1.0966 -DE/DX = 0.0 ! ! R16 R(6,9) 1.0966 -DE/DX = 0.0 ! ! A1 A(2,1,15) 109.446 -DE/DX = 0.0 ! ! A2 A(2,1,16) 110.1495 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.1495 -DE/DX = 0.0 ! ! A4 A(15,1,16) 109.8833 -DE/DX = 0.0 ! ! A5 A(15,1,17) 109.8833 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.305 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.7961 -DE/DX = 0.0 ! ! A8 A(1,2,14) 125.5428 -DE/DX = 0.0 ! ! A9 A(3,2,14) 123.6611 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.9442 -DE/DX = 0.0 ! ! A11 A(3,4,5) 107.7736 -DE/DX = 0.0 ! ! A12 A(3,4,12) 108.9725 -DE/DX = 0.0 ! ! A13 A(3,4,13) 108.9725 -DE/DX = 0.0 ! ! A14 A(5,4,12) 111.8297 -DE/DX = 0.0 ! ! A15 A(5,4,13) 111.8297 -DE/DX = 0.0 ! ! A16 A(12,4,13) 107.4058 -DE/DX = 0.0 ! ! A17 A(4,5,6) 111.8697 -DE/DX = 0.0 ! ! A18 A(4,5,10) 108.9342 -DE/DX = 0.0 ! ! A19 A(4,5,11) 108.9342 -DE/DX = 0.0 ! ! A20 A(6,5,10) 110.1598 -DE/DX = 0.0 ! ! A21 A(6,5,11) 110.1598 -DE/DX = 0.0 ! ! A22 A(10,5,11) 106.6308 -DE/DX = 0.0 ! ! A23 A(5,6,7) 110.8846 -DE/DX = 0.0 ! ! A24 A(5,6,8) 111.3988 -DE/DX = 0.0 ! ! A25 A(5,6,9) 111.3988 -DE/DX = 0.0 ! ! A26 A(7,6,8) 107.6676 -DE/DX = 0.0 ! ! A27 A(7,6,9) 107.6676 -DE/DX = 0.0 ! ! A28 A(8,6,9) 107.6424 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) 0.0 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -59.0867 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 120.9133 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 59.0867 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) -120.9133 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(14,2,3,4) 0.0 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) -58.458 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) 58.458 -DE/DX = 0.0 ! ! D12 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D13 D(3,4,5,10) -57.9742 -DE/DX = 0.0 ! ! D14 D(3,4,5,11) 57.9742 -DE/DX = 0.0 ! ! D15 D(12,4,5,6) 60.2518 -DE/DX = 0.0 ! ! D16 D(12,4,5,10) -177.7224 -DE/DX = 0.0 ! ! D17 D(12,4,5,11) -61.7739 -DE/DX = 0.0 ! ! D18 D(13,4,5,6) -60.2518 -DE/DX = 0.0 ! ! D19 D(13,4,5,10) 61.7739 -DE/DX = 0.0 ! ! D20 D(13,4,5,11) 177.7224 -DE/DX = 0.0 ! ! D21 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D22 D(4,5,6,8) -60.1053 -DE/DX = 0.0 ! ! D23 D(4,5,6,9) 60.1053 -DE/DX = 0.0 ! ! D24 D(10,5,6,7) 58.6795 -DE/DX = 0.0 ! ! D25 D(10,5,6,8) 178.5742 -DE/DX = 0.0 ! ! D26 D(10,5,6,9) -61.2152 -DE/DX = 0.0 ! ! D27 D(11,5,6,7) -58.6795 -DE/DX = 0.0 ! ! D28 D(11,5,6,8) 61.2152 -DE/DX = 0.0 ! ! D29 D(11,5,6,9) -178.5742 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.132952 0.000000 0.182702 2 6 0 -0.008910 0.000000 1.687677 3 8 0 1.205189 0.000000 2.284587 4 6 0 1.199218 0.000000 3.729464 5 6 0 2.645496 0.000000 4.199676 6 6 0 2.748647 0.000000 5.728725 7 1 0 3.795601 0.000000 6.049314 8 1 0 2.267838 0.885184 6.162187 9 1 0 2.267838 -0.885184 6.162187 10 1 0 3.154206 -0.879827 3.786385 11 1 0 3.154206 0.879827 3.786385 12 1 0 0.655667 0.883147 4.083473 13 1 0 0.655667 -0.883147 4.083473 14 8 0 -1.056511 0.000000 2.296364 15 1 0 -0.856682 0.000000 -0.275220 16 1 0 0.694146 0.881971 -0.143272 17 1 0 0.694146 -0.881971 -0.143272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511646 0.000000 3 O 2.359579 1.352900 0.000000 4 C 3.703571 2.372439 1.444889 0.000000 5 C 4.738033 3.654588 2.396258 1.520796 0.000000 6 C 6.131902 4.892258 3.774168 2.529382 1.532524 7 H 6.916078 5.787762 4.569836 3.481797 2.178050 8 H 6.410579 5.097879 4.116862 2.800650 2.185777 9 H 6.410579 5.097879 4.116862 2.800650 2.185777 10 H 4.784203 3.896662 2.613075 2.144601 1.097129 11 H 4.784203 3.896662 2.613075 2.144601 1.097129 12 H 4.033508 2.638456 2.077958 1.095773 2.180108 13 H 4.033508 2.638456 2.077958 1.095773 2.180108 14 O 2.425364 1.211597 2.261730 2.672468 4.162626 15 H 1.090444 2.138149 3.286932 4.501579 5.682424 16 H 1.095021 2.150474 2.633162 4.003880 4.842194 17 H 1.095021 2.150474 2.633162 4.003880 4.842194 6 7 8 9 10 6 C 0.000000 7 H 1.094938 0.000000 8 H 1.096639 1.769280 0.000000 9 H 1.096639 1.769280 1.770367 0.000000 10 H 2.170543 2.511241 3.089554 2.535766 0.000000 11 H 2.170543 2.511241 2.535766 3.089554 1.759655 12 H 2.804883 3.808368 2.630618 3.169723 3.072301 13 H 2.804883 3.808368 3.169723 2.630618 2.516141 14 O 5.124483 6.134136 5.174884 5.174884 4.552405 15 H 7.003267 7.851335 7.210158 7.210158 5.775634 16 H 6.283247 6.981763 6.498872 6.734847 4.959641 17 H 6.283247 6.981763 6.734847 6.498872 4.636174 11 12 13 14 15 11 H 0.000000 12 H 2.516141 0.000000 13 H 3.072301 1.766295 0.000000 14 O 4.552405 2.627786 2.627786 0.000000 15 H 5.775634 4.697377 4.697377 2.579337 0.000000 16 H 4.636174 4.226920 4.580666 3.129617 1.788952 17 H 4.959641 4.580666 4.226920 3.129617 1.788952 16 17 16 H 0.000000 17 H 1.763942 0.000000 Stoichiometry C5H10O2 Framework group CS[SG(C5H2O2),X(H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.580640 -2.407035 0.000000 2 6 0 1.327361 -0.916759 0.000000 3 8 0 0.000000 -0.655124 0.000000 4 6 0 -0.368936 0.741869 0.000000 5 6 0 -1.887675 0.820929 0.000000 6 6 0 -2.383828 2.270915 0.000000 7 1 0 -3.478103 2.309028 0.000000 8 1 0 -2.031879 2.814237 0.885184 9 1 0 -2.031879 2.814237 -0.885184 10 1 0 -2.271802 0.289852 -0.879827 11 1 0 -2.271802 0.289852 0.879827 12 1 0 0.064213 1.224727 0.883147 13 1 0 0.064213 1.224727 -0.883147 14 8 0 2.181269 -0.057219 0.000000 15 1 0 2.655170 -2.592647 0.000000 16 1 0 1.123180 -2.867393 0.881971 17 1 0 1.123180 -2.867393 -0.881971 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7353407 1.1537138 1.0296631 ********************************************************************** 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 -- -19.18503 -19.13010 -10.31170 -10.23841 -10.19382 Alpha occ. eigenvalues -- -10.19031 -10.18357 -1.09452 -1.00754 -0.79703 Alpha occ. eigenvalues -- -0.74961 -0.68754 -0.60098 -0.56479 -0.49568 Alpha occ. eigenvalues -- -0.48412 -0.46538 -0.45220 -0.42207 -0.41290 Alpha occ. eigenvalues -- -0.40908 -0.37125 -0.36739 -0.36319 -0.34021 Alpha occ. eigenvalues -- -0.33960 -0.29592 -0.26612 Alpha virt. eigenvalues -- 0.01701 0.08841 0.10685 0.12807 0.13445 Alpha virt. eigenvalues -- 0.14905 0.15029 0.17119 0.17139 0.18538 Alpha virt. eigenvalues -- 0.19200 0.20301 0.21795 0.23765 0.26077 Alpha virt. eigenvalues -- 0.30211 0.36266 0.50659 0.52520 0.52710 Alpha virt. eigenvalues -- 0.53982 0.54160 0.56905 0.58913 0.60198 Alpha virt. eigenvalues -- 0.60534 0.64080 0.67139 0.68026 0.68617 Alpha virt. eigenvalues -- 0.77377 0.78053 0.83797 0.84617 0.85465 Alpha virt. eigenvalues -- 0.85992 0.88318 0.89126 0.90634 0.91927 Alpha virt. eigenvalues -- 0.93571 0.95392 0.95851 0.96842 0.99981 Alpha virt. eigenvalues -- 1.00712 1.09861 1.13078 1.18941 1.22833 Alpha virt. eigenvalues -- 1.35026 1.37270 1.38655 1.44581 1.48605 Alpha virt. eigenvalues -- 1.48986 1.52560 1.62638 1.69269 1.70238 Alpha virt. eigenvalues -- 1.80311 1.80518 1.82169 1.82999 1.89758 Alpha virt. eigenvalues -- 1.93354 1.93866 1.96388 1.97601 1.97790 Alpha virt. eigenvalues -- 2.03600 2.11625 2.15075 2.17470 2.18103 Alpha virt. eigenvalues -- 2.24855 2.26722 2.33999 2.36602 2.38360 Alpha virt. eigenvalues -- 2.40291 2.47793 2.55587 2.66674 2.68154 Alpha virt. eigenvalues -- 2.68240 2.76159 2.95588 3.03270 3.13851 Alpha virt. eigenvalues -- 3.99537 4.08819 4.14923 4.17575 4.30342 Alpha virt. eigenvalues -- 4.44200 4.50290 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.249171 0.367121 -0.101127 0.006224 -0.000099 0.000004 2 C 0.367121 4.293314 0.248472 -0.012450 0.005260 -0.000044 3 O -0.101127 0.248472 8.291007 0.190343 -0.039089 0.002430 4 C 0.006224 -0.012450 0.190343 4.842654 0.376193 -0.044717 5 C -0.000099 0.005260 -0.039089 0.376193 5.004827 0.355466 6 C 0.000004 -0.000044 0.002430 -0.044717 0.355466 5.076062 7 H 0.000000 0.000001 -0.000048 0.003857 -0.025940 0.375548 8 H 0.000000 -0.000003 -0.000004 -0.004271 -0.034738 0.378262 9 H 0.000000 -0.000003 -0.000004 -0.004271 -0.034738 0.378262 10 H -0.000015 -0.000081 0.002118 -0.035885 0.372618 -0.034214 11 H -0.000015 -0.000081 0.002118 -0.035885 0.372618 -0.034214 12 H 0.000181 -0.004330 -0.034158 0.370758 -0.040566 0.000152 13 H 0.000181 -0.004330 -0.034158 0.370758 -0.040566 0.000152 14 O -0.070718 0.571154 -0.079366 0.002848 0.001064 0.000012 15 H 0.359098 -0.023893 0.003471 -0.000190 0.000001 0.000000 16 H 0.356652 -0.020799 0.002806 -0.000114 -0.000022 0.000000 17 H 0.356652 -0.020799 0.002806 -0.000114 -0.000022 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 -0.000015 -0.000015 0.000181 2 C 0.000001 -0.000003 -0.000003 -0.000081 -0.000081 -0.004330 3 O -0.000048 -0.000004 -0.000004 0.002118 0.002118 -0.034158 4 C 0.003857 -0.004271 -0.004271 -0.035885 -0.035885 0.370758 5 C -0.025940 -0.034738 -0.034738 0.372618 0.372618 -0.040566 6 C 0.375548 0.378262 0.378262 -0.034214 -0.034214 0.000152 7 H 0.560041 -0.030044 -0.030044 -0.003040 -0.003040 -0.000118 8 H -0.030044 0.569657 -0.032513 0.004991 -0.004350 0.004407 9 H -0.030044 -0.032513 0.569657 -0.004350 0.004991 -0.000467 10 H -0.003040 0.004991 -0.004350 0.587796 -0.037699 0.005774 11 H -0.003040 -0.004350 0.004991 -0.037699 0.587796 -0.006563 12 H -0.000118 0.004407 -0.000467 0.005774 -0.006563 0.591073 13 H -0.000118 -0.000467 0.004407 -0.006563 0.005774 -0.046885 14 O 0.000000 -0.000001 -0.000001 -0.000010 -0.000010 0.006096 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000011 16 H 0.000000 0.000000 0.000000 0.000003 0.000002 -0.000017 17 H 0.000000 0.000000 0.000000 0.000002 0.000003 0.000003 13 14 15 16 17 1 C 0.000181 -0.070718 0.359098 0.356652 0.356652 2 C -0.004330 0.571154 -0.023893 -0.020799 -0.020799 3 O -0.034158 -0.079366 0.003471 0.002806 0.002806 4 C 0.370758 0.002848 -0.000190 -0.000114 -0.000114 5 C -0.040566 0.001064 0.000001 -0.000022 -0.000022 6 C 0.000152 0.000012 0.000000 0.000000 0.000000 7 H -0.000118 0.000000 0.000000 0.000000 0.000000 8 H -0.000467 -0.000001 0.000000 0.000000 0.000000 9 H 0.004407 -0.000001 0.000000 0.000000 0.000000 10 H -0.006563 -0.000010 0.000000 0.000003 0.000002 11 H 0.005774 -0.000010 0.000000 0.000002 0.000003 12 H -0.046885 0.006096 0.000011 -0.000017 0.000003 13 H 0.591073 0.006096 0.000011 0.000003 -0.000017 14 O 0.006096 8.026030 0.003679 0.001141 0.001141 15 H 0.000011 0.003679 0.521127 -0.022511 -0.022511 16 H 0.000003 0.001141 -0.022511 0.527286 -0.024698 17 H -0.000017 0.001141 -0.022511 -0.024698 0.527286 Mulliken charges: 1 1 C -0.523309 2 C 0.601491 3 O -0.457616 4 C -0.025736 5 C -0.272269 6 C -0.453161 7 H 0.152945 8 H 0.149076 9 H 0.149076 10 H 0.148556 11 H 0.148556 12 H 0.154650 13 H 0.154650 14 O -0.469154 15 H 0.181706 16 H 0.180268 17 H 0.180268 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018933 2 C 0.601491 3 O -0.457616 4 C 0.283565 5 C 0.024844 6 C -0.002064 14 O -0.469154 Electronic spatial extent (au): = 1150.1829 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9090 Y= -0.7026 Z= 0.0000 Tot= 2.0342 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.4653 YY= -38.7562 ZZ= -41.6359 XY= -4.4387 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8462 YY= 3.8630 ZZ= 0.9832 XY= -4.4387 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.8574 YYY= -11.8595 ZZZ= 0.0000 XYY= 9.2181 XXY= -6.2762 XXZ= 0.0000 XZZ= 3.1084 YZZ= -1.7137 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -808.7289 YYYY= -650.3227 ZZZZ= -65.0274 XXXY= 247.3843 XXXZ= 0.0000 YYYX= 255.6313 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -231.7212 XXZZ= -142.3280 YYZZ= -115.0347 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 87.8839 N-N= 3.076814142800D+02 E-N=-1.424445177575D+03 KE= 3.438111690890D+02 Symmetry A' KE= 3.275481336544D+02 Symmetry A" KE= 1.626303543463D+01 B after Tr= 0.070584 0.000000 -0.051465 Rot= 0.999991 0.000000 0.004128 0.000000 Ang= 0.47 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 H,6,B6,5,A5,4,D4,0 H,6,B7,5,A6,4,D5,0 H,6,B8,5,A7,4,D6,0 H,5,B9,4,A8,3,D7,0 H,5,B10,4,A9,3,D8,0 H,4,B11,5,A10,6,D9,0 H,4,B12,5,A11,6,D10,0 O,2,B13,1,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 H,1,B15,2,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 Variables: B1=1.51164571 B2=1.35290007 B3=1.44488876 B4=1.52079577 B5=1.53252352 B6=1.0949385 B7=1.09663889 B8=1.09663889 B9=1.09712875 B10=1.09712875 B11=1.0957732 B12=1.0957732 B13=1.21159702 B14=1.0904439 B15=1.09502125 B16=1.09502125 A1=110.79607738 A2=115.94422881 A3=107.77357547 A4=111.86971802 A5=110.88456288 A6=111.39882187 A7=111.39882187 A8=108.93419967 A9=108.93419967 A10=111.8296648 A11=111.8296648 A12=125.54279524 A13=109.44595989 A14=110.14945496 A15=110.14945496 D1=180. D2=180. D3=180. D4=180. D5=-60.10530486 D6=60.10530486 D7=-57.97422307 D8=57.97422307 D9=60.25184891 D10=-60.25184891 D11=180. D12=180. D13=-59.08674711 D14=59.08674711 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\\Propyl acetate\\0 ,1\C,0.1088334604,0.,0.1911496222\C,-0.0330287222,0.,1.6961240033\O,1. 1810702847,0.,2.2930345498\C,1.1750995984,0.,3.7379109712\C,2.62137750 71,0.,4.2081236829\C,2.7245285325,0.,5.7371718173\H,3.7714826156,0.,6. 0577610514\H,2.2437195499,0.8851835924,6.1706341507\H,2.2437195499,-0. 8851835924,6.1706341507\H,3.130087479,-0.8798272507,3.7948324185\H,3.1 30087479,0.8798272507,3.7948324185\H,0.6315488572,0.883147304,4.091919 9174\H,0.6315488572,-0.883147304,4.0919199174\O,-1.0806292405,0.,2.304 8115292\H,-0.8808003397,0.,-0.266772679\H,0.6700276159,0.8819711301,-0 .1348252013\H,0.6700276159,-0.8819711301,-0.1348252013\\Version=EM64L- G09RevD.01\State=1-A'\HF=-347.0210715\RMSD=7.963e-09\RMSF=1.921e-05\Di pole=0.7970548,0.,-0.0721911\Quadrupole=-4.8206068,0.7309883,4.0896185 ,0.,1.2344557,0.\PG=CS [SG(C5H2O2),X(H8)]\\@ IF YOU BELIEVE CERTAIN WORDS, YOU BELIEVE THEIR HIDDEN ARGUMENTS. WHEN YOU BELIEVE SOMETHING IS RIGHT OR WRONG, TRUE OR FALSE, YOU BELIEVE THE ASSUMPTIONS IN THE WORDS WHICH EXPRESS THE ARGUMENTS. SUCH ASSUMPTIONS ARE OFTEN FULL OF HOLES, BUT REMAIN MOST PRECIOUS TO THE CONVINCED. -- THE OPEN-ENDED PROOF FROM THE PANOPLIA PROPHETICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 2 minutes 7.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Jan 26 18:50:33 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-13362/324305/Gau-24223.chk" -------------- Propyl acetate -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.1329518172,0.,0.1827024008 C,0,-0.0089103655,0.,1.6876767819 O,0,1.2051886415,0.,2.2845873284 C,0,1.1992179552,0.,3.7294637498 C,0,2.6454958639,0.,4.1996764615 C,0,2.7486468892,0.,5.7287245959 H,0,3.7956009723,0.,6.04931383 H,0,2.2678379066,0.8851835924,6.1621869293 H,0,2.2678379066,-0.8851835924,6.1621869293 H,0,3.1542058357,-0.8798272507,3.7863851971 H,0,3.1542058357,0.8798272507,3.7863851971 H,0,0.6556672139,0.883147304,4.083472696 H,0,0.6556672139,-0.883147304,4.083472696 O,0,-1.0565108837,0.,2.2963643077 H,0,-0.856681983,0.,-0.2752199005 H,0,0.6941459727,0.8819711301,-0.1432724228 H,0,0.6941459727,-0.8819711301,-0.1432724228 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5116 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.0904 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.095 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.095 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3529 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.2116 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4449 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.5208 calculate D2E/DX2 analytically ! ! R9 R(4,12) 1.0958 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.0958 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5325 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.0971 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0971 calculate D2E/DX2 analytically ! ! R14 R(6,7) 1.0949 calculate D2E/DX2 analytically ! ! R15 R(6,8) 1.0966 calculate D2E/DX2 analytically ! ! R16 R(6,9) 1.0966 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 109.446 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 110.1495 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 110.1495 calculate D2E/DX2 analytically ! ! A4 A(15,1,16) 109.8833 calculate D2E/DX2 analytically ! ! A5 A(15,1,17) 109.8833 calculate D2E/DX2 analytically ! ! A6 A(16,1,17) 107.305 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.7961 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 125.5428 calculate D2E/DX2 analytically ! ! A9 A(3,2,14) 123.6611 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 115.9442 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 107.7736 calculate D2E/DX2 analytically ! ! A12 A(3,4,12) 108.9725 calculate D2E/DX2 analytically ! ! A13 A(3,4,13) 108.9725 calculate D2E/DX2 analytically ! ! A14 A(5,4,12) 111.8297 calculate D2E/DX2 analytically ! ! A15 A(5,4,13) 111.8297 calculate D2E/DX2 analytically ! ! A16 A(12,4,13) 107.4058 calculate D2E/DX2 analytically ! ! A17 A(4,5,6) 111.8697 calculate D2E/DX2 analytically ! ! A18 A(4,5,10) 108.9342 calculate D2E/DX2 analytically ! ! A19 A(4,5,11) 108.9342 calculate D2E/DX2 analytically ! ! A20 A(6,5,10) 110.1598 calculate D2E/DX2 analytically ! ! A21 A(6,5,11) 110.1598 calculate D2E/DX2 analytically ! ! A22 A(10,5,11) 106.6308 calculate D2E/DX2 analytically ! ! A23 A(5,6,7) 110.8846 calculate D2E/DX2 analytically ! ! A24 A(5,6,8) 111.3988 calculate D2E/DX2 analytically ! ! A25 A(5,6,9) 111.3988 calculate D2E/DX2 analytically ! ! A26 A(7,6,8) 107.6676 calculate D2E/DX2 analytically ! ! A27 A(7,6,9) 107.6676 calculate D2E/DX2 analytically ! ! A28 A(8,6,9) 107.6424 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,14) 0.0 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) -59.0867 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,14) 120.9133 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,3) 59.0867 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,14) -120.9133 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D8 D(14,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D9 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D10 D(2,3,4,12) -58.458 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,13) 58.458 calculate D2E/DX2 analytically ! ! D12 D(3,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D13 D(3,4,5,10) -57.9742 calculate D2E/DX2 analytically ! ! D14 D(3,4,5,11) 57.9742 calculate D2E/DX2 analytically ! ! D15 D(12,4,5,6) 60.2518 calculate D2E/DX2 analytically ! ! D16 D(12,4,5,10) -177.7224 calculate D2E/DX2 analytically ! ! D17 D(12,4,5,11) -61.7739 calculate D2E/DX2 analytically ! ! D18 D(13,4,5,6) -60.2518 calculate D2E/DX2 analytically ! ! D19 D(13,4,5,10) 61.7739 calculate D2E/DX2 analytically ! ! D20 D(13,4,5,11) 177.7224 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,8) -60.1053 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,9) 60.1053 calculate D2E/DX2 analytically ! ! D24 D(10,5,6,7) 58.6795 calculate D2E/DX2 analytically ! ! D25 D(10,5,6,8) 178.5742 calculate D2E/DX2 analytically ! ! D26 D(10,5,6,9) -61.2152 calculate D2E/DX2 analytically ! ! D27 D(11,5,6,7) -58.6795 calculate D2E/DX2 analytically ! ! D28 D(11,5,6,8) 61.2152 calculate D2E/DX2 analytically ! ! D29 D(11,5,6,9) -178.5742 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 0.132952 0.000000 0.182702 2 6 0 -0.008910 0.000000 1.687677 3 8 0 1.205189 0.000000 2.284587 4 6 0 1.199218 0.000000 3.729464 5 6 0 2.645496 0.000000 4.199676 6 6 0 2.748647 0.000000 5.728725 7 1 0 3.795601 0.000000 6.049314 8 1 0 2.267838 0.885184 6.162187 9 1 0 2.267838 -0.885184 6.162187 10 1 0 3.154206 -0.879827 3.786385 11 1 0 3.154206 0.879827 3.786385 12 1 0 0.655667 0.883147 4.083473 13 1 0 0.655667 -0.883147 4.083473 14 8 0 -1.056511 0.000000 2.296364 15 1 0 -0.856682 0.000000 -0.275220 16 1 0 0.694146 0.881971 -0.143272 17 1 0 0.694146 -0.881971 -0.143272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511646 0.000000 3 O 2.359579 1.352900 0.000000 4 C 3.703571 2.372439 1.444889 0.000000 5 C 4.738033 3.654588 2.396258 1.520796 0.000000 6 C 6.131902 4.892258 3.774168 2.529382 1.532524 7 H 6.916078 5.787762 4.569836 3.481797 2.178050 8 H 6.410579 5.097879 4.116862 2.800650 2.185777 9 H 6.410579 5.097879 4.116862 2.800650 2.185777 10 H 4.784203 3.896662 2.613075 2.144601 1.097129 11 H 4.784203 3.896662 2.613075 2.144601 1.097129 12 H 4.033508 2.638456 2.077958 1.095773 2.180108 13 H 4.033508 2.638456 2.077958 1.095773 2.180108 14 O 2.425364 1.211597 2.261730 2.672468 4.162626 15 H 1.090444 2.138149 3.286932 4.501579 5.682424 16 H 1.095021 2.150474 2.633162 4.003880 4.842194 17 H 1.095021 2.150474 2.633162 4.003880 4.842194 6 7 8 9 10 6 C 0.000000 7 H 1.094938 0.000000 8 H 1.096639 1.769280 0.000000 9 H 1.096639 1.769280 1.770367 0.000000 10 H 2.170543 2.511241 3.089554 2.535766 0.000000 11 H 2.170543 2.511241 2.535766 3.089554 1.759655 12 H 2.804883 3.808368 2.630618 3.169723 3.072301 13 H 2.804883 3.808368 3.169723 2.630618 2.516141 14 O 5.124483 6.134136 5.174884 5.174884 4.552405 15 H 7.003267 7.851335 7.210158 7.210158 5.775634 16 H 6.283247 6.981763 6.498872 6.734847 4.959641 17 H 6.283247 6.981763 6.734847 6.498872 4.636174 11 12 13 14 15 11 H 0.000000 12 H 2.516141 0.000000 13 H 3.072301 1.766295 0.000000 14 O 4.552405 2.627786 2.627786 0.000000 15 H 5.775634 4.697377 4.697377 2.579337 0.000000 16 H 4.636174 4.226920 4.580666 3.129617 1.788952 17 H 4.959641 4.580666 4.226920 3.129617 1.788952 16 17 16 H 0.000000 17 H 1.763942 0.000000 Stoichiometry C5H10O2 Framework group CS[SG(C5H2O2),X(H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.580640 -2.407035 0.000000 2 6 0 1.327361 -0.916759 0.000000 3 8 0 0.000000 -0.655124 0.000000 4 6 0 -0.368936 0.741869 0.000000 5 6 0 -1.887675 0.820929 0.000000 6 6 0 -2.383828 2.270915 0.000000 7 1 0 -3.478103 2.309028 0.000000 8 1 0 -2.031879 2.814237 0.885184 9 1 0 -2.031879 2.814237 -0.885184 10 1 0 -2.271802 0.289852 -0.879827 11 1 0 -2.271802 0.289852 0.879827 12 1 0 0.064213 1.224727 0.883147 13 1 0 0.064213 1.224727 -0.883147 14 8 0 2.181269 -0.057219 0.000000 15 1 0 2.655170 -2.592647 0.000000 16 1 0 1.123180 -2.867393 0.881971 17 1 0 1.123180 -2.867393 -0.881971 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7353407 1.1537138 1.0296631 Standard basis: 6-31G(d) (6D, 7F) There are 89 symmetry adapted cartesian basis functions of A' symmetry. There are 36 symmetry adapted cartesian basis functions of A" symmetry. There are 89 symmetry adapted basis functions of A' symmetry. There are 36 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 307.6814142800 Hartrees. NAtoms= 17 NActive= 17 NUniq= 13 SFac= 1.71D+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= 5.59D-03 NBF= 89 36 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 89 36 Initial guess from the checkpoint file: "/scratch/webmo-13362/324305/Gau-24223.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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') 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) = -347.021071501 A.U. after 1 cycles NFock= 1 Conv=0.42D-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. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 42. 42 vectors produced by pass 0 Test12= 6.47D-15 2.38D-09 XBig12= 4.17D+01 3.19D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 6.47D-15 2.38D-09 XBig12= 1.05D+01 1.28D+00. 42 vectors produced by pass 2 Test12= 6.47D-15 2.38D-09 XBig12= 8.16D-02 4.84D-02. 42 vectors produced by pass 3 Test12= 6.47D-15 2.38D-09 XBig12= 3.16D-04 3.93D-03. 42 vectors produced by pass 4 Test12= 6.47D-15 2.38D-09 XBig12= 5.66D-07 1.51D-04. 23 vectors produced by pass 5 Test12= 6.47D-15 2.38D-09 XBig12= 4.97D-10 2.82D-06. 3 vectors produced by pass 6 Test12= 6.47D-15 2.38D-09 XBig12= 3.47D-13 5.95D-08. 1 vectors produced by pass 7 Test12= 6.47D-15 2.38D-09 XBig12= 3.34D-16 2.64D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 237 with 42 vectors. Isotropic polarizability for W= 0.000000 59.07 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 -- -19.18503 -19.13010 -10.31170 -10.23841 -10.19382 Alpha occ. eigenvalues -- -10.19031 -10.18357 -1.09452 -1.00754 -0.79703 Alpha occ. eigenvalues -- -0.74961 -0.68754 -0.60098 -0.56479 -0.49568 Alpha occ. eigenvalues -- -0.48412 -0.46538 -0.45220 -0.42207 -0.41290 Alpha occ. eigenvalues -- -0.40908 -0.37125 -0.36739 -0.36319 -0.34021 Alpha occ. eigenvalues -- -0.33960 -0.29592 -0.26612 Alpha virt. eigenvalues -- 0.01701 0.08841 0.10685 0.12807 0.13445 Alpha virt. eigenvalues -- 0.14905 0.15029 0.17119 0.17139 0.18538 Alpha virt. eigenvalues -- 0.19200 0.20301 0.21795 0.23765 0.26077 Alpha virt. eigenvalues -- 0.30211 0.36266 0.50659 0.52520 0.52710 Alpha virt. eigenvalues -- 0.53982 0.54160 0.56905 0.58913 0.60198 Alpha virt. eigenvalues -- 0.60534 0.64080 0.67139 0.68026 0.68617 Alpha virt. eigenvalues -- 0.77377 0.78053 0.83797 0.84617 0.85465 Alpha virt. eigenvalues -- 0.85992 0.88318 0.89126 0.90634 0.91927 Alpha virt. eigenvalues -- 0.93571 0.95392 0.95851 0.96842 0.99981 Alpha virt. eigenvalues -- 1.00712 1.09861 1.13078 1.18941 1.22833 Alpha virt. eigenvalues -- 1.35026 1.37270 1.38655 1.44581 1.48605 Alpha virt. eigenvalues -- 1.48986 1.52560 1.62638 1.69269 1.70238 Alpha virt. eigenvalues -- 1.80311 1.80518 1.82169 1.82999 1.89758 Alpha virt. eigenvalues -- 1.93354 1.93866 1.96388 1.97601 1.97790 Alpha virt. eigenvalues -- 2.03600 2.11625 2.15075 2.17470 2.18103 Alpha virt. eigenvalues -- 2.24855 2.26722 2.33999 2.36602 2.38360 Alpha virt. eigenvalues -- 2.40291 2.47793 2.55587 2.66674 2.68154 Alpha virt. eigenvalues -- 2.68240 2.76159 2.95588 3.03270 3.13851 Alpha virt. eigenvalues -- 3.99537 4.08819 4.14923 4.17575 4.30342 Alpha virt. eigenvalues -- 4.44200 4.50290 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.249170 0.367121 -0.101127 0.006224 -0.000099 0.000004 2 C 0.367121 4.293315 0.248472 -0.012450 0.005260 -0.000044 3 O -0.101127 0.248472 8.291007 0.190343 -0.039089 0.002430 4 C 0.006224 -0.012450 0.190343 4.842655 0.376192 -0.044717 5 C -0.000099 0.005260 -0.039089 0.376192 5.004828 0.355466 6 C 0.000004 -0.000044 0.002430 -0.044717 0.355466 5.076062 7 H 0.000000 0.000001 -0.000048 0.003857 -0.025940 0.375548 8 H 0.000000 -0.000003 -0.000004 -0.004271 -0.034738 0.378262 9 H 0.000000 -0.000003 -0.000004 -0.004271 -0.034738 0.378262 10 H -0.000015 -0.000081 0.002118 -0.035885 0.372618 -0.034214 11 H -0.000015 -0.000081 0.002118 -0.035885 0.372618 -0.034214 12 H 0.000181 -0.004330 -0.034158 0.370758 -0.040566 0.000152 13 H 0.000181 -0.004330 -0.034158 0.370758 -0.040566 0.000152 14 O -0.070718 0.571154 -0.079366 0.002848 0.001064 0.000012 15 H 0.359098 -0.023893 0.003471 -0.000190 0.000001 0.000000 16 H 0.356652 -0.020799 0.002806 -0.000114 -0.000022 0.000000 17 H 0.356652 -0.020799 0.002806 -0.000114 -0.000022 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 -0.000015 -0.000015 0.000181 2 C 0.000001 -0.000003 -0.000003 -0.000081 -0.000081 -0.004330 3 O -0.000048 -0.000004 -0.000004 0.002118 0.002118 -0.034158 4 C 0.003857 -0.004271 -0.004271 -0.035885 -0.035885 0.370758 5 C -0.025940 -0.034738 -0.034738 0.372618 0.372618 -0.040566 6 C 0.375548 0.378262 0.378262 -0.034214 -0.034214 0.000152 7 H 0.560041 -0.030044 -0.030044 -0.003040 -0.003040 -0.000118 8 H -0.030044 0.569657 -0.032513 0.004991 -0.004350 0.004407 9 H -0.030044 -0.032513 0.569657 -0.004350 0.004991 -0.000467 10 H -0.003040 0.004991 -0.004350 0.587796 -0.037699 0.005774 11 H -0.003040 -0.004350 0.004991 -0.037699 0.587796 -0.006563 12 H -0.000118 0.004407 -0.000467 0.005774 -0.006563 0.591072 13 H -0.000118 -0.000467 0.004407 -0.006563 0.005774 -0.046885 14 O 0.000000 -0.000001 -0.000001 -0.000010 -0.000010 0.006096 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000011 16 H 0.000000 0.000000 0.000000 0.000003 0.000002 -0.000017 17 H 0.000000 0.000000 0.000000 0.000002 0.000003 0.000003 13 14 15 16 17 1 C 0.000181 -0.070718 0.359098 0.356652 0.356652 2 C -0.004330 0.571154 -0.023893 -0.020799 -0.020799 3 O -0.034158 -0.079366 0.003471 0.002806 0.002806 4 C 0.370758 0.002848 -0.000190 -0.000114 -0.000114 5 C -0.040566 0.001064 0.000001 -0.000022 -0.000022 6 C 0.000152 0.000012 0.000000 0.000000 0.000000 7 H -0.000118 0.000000 0.000000 0.000000 0.000000 8 H -0.000467 -0.000001 0.000000 0.000000 0.000000 9 H 0.004407 -0.000001 0.000000 0.000000 0.000000 10 H -0.006563 -0.000010 0.000000 0.000003 0.000002 11 H 0.005774 -0.000010 0.000000 0.000002 0.000003 12 H -0.046885 0.006096 0.000011 -0.000017 0.000003 13 H 0.591072 0.006096 0.000011 0.000003 -0.000017 14 O 0.006096 8.026031 0.003679 0.001141 0.001141 15 H 0.000011 0.003679 0.521127 -0.022511 -0.022511 16 H 0.000003 0.001141 -0.022511 0.527286 -0.024698 17 H -0.000017 0.001141 -0.022511 -0.024698 0.527286 Mulliken charges: 1 1 C -0.523309 2 C 0.601491 3 O -0.457616 4 C -0.025736 5 C -0.272270 6 C -0.453161 7 H 0.152945 8 H 0.149076 9 H 0.149076 10 H 0.148557 11 H 0.148557 12 H 0.154651 13 H 0.154651 14 O -0.469154 15 H 0.181706 16 H 0.180268 17 H 0.180268 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018934 2 C 0.601491 3 O -0.457616 4 C 0.283565 5 C 0.024844 6 C -0.002064 14 O -0.469154 APT charges: 1 1 C -0.073774 2 C 1.152207 3 O -0.913906 4 C 0.542239 5 C 0.105113 6 C 0.087367 7 H -0.029444 8 H -0.023722 9 H -0.023722 10 H -0.038837 11 H -0.038837 12 H -0.050343 13 H -0.050343 14 O -0.694047 15 H 0.010876 16 H 0.019587 17 H 0.019587 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023725 2 C 1.152207 3 O -0.913906 4 C 0.441553 5 C 0.027439 6 C 0.010479 14 O -0.694047 Electronic spatial extent (au): = 1150.1829 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9090 Y= -0.7026 Z= 0.0000 Tot= 2.0342 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.4653 YY= -38.7561 ZZ= -41.6359 XY= -4.4387 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8462 YY= 3.8630 ZZ= 0.9832 XY= -4.4387 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.8574 YYY= -11.8595 ZZZ= 0.0000 XYY= 9.2181 XXY= -6.2762 XXZ= 0.0000 XZZ= 3.1084 YZZ= -1.7137 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -808.7288 YYYY= -650.3225 ZZZZ= -65.0274 XXXY= 247.3842 XXXZ= 0.0000 YYYX= 255.6312 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -231.7211 XXZZ= -142.3279 YYZZ= -115.0347 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 87.8839 N-N= 3.076814142800D+02 E-N=-1.424445184739D+03 KE= 3.438111711904D+02 Symmetry A' KE= 3.275481350631D+02 Symmetry A" KE= 1.626303612729D+01 Exact polarizability: 65.803 -7.963 64.524 0.000 0.000 46.872 Approx polarizability: 87.255 4.779 81.354 0.000 0.000 66.760 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -14.8576 -10.8951 -6.6474 -0.0012 -0.0011 -0.0008 Low frequencies --- 24.4146 54.6725 81.8706 Diagonal vibrational polarizability: 13.6414980 7.5611414 49.8620884 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 -- 21.3563 54.6654 81.8460 Red. masses -- 1.0519 3.1578 1.9822 Frc consts -- 0.0003 0.0056 0.0078 IR Inten -- 0.7243 0.0534 0.6134 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 -0.10 0.00 0.00 0.14 2 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 3 8 0.00 0.00 0.02 0.00 0.00 0.23 0.00 0.00 -0.02 4 6 0.00 0.00 -0.03 0.00 0.00 0.24 0.00 0.00 -0.04 5 6 0.00 0.00 0.04 0.00 0.00 -0.08 0.00 0.00 -0.16 6 6 0.00 0.00 -0.01 0.00 0.00 -0.13 0.00 0.00 0.16 7 1 0.00 0.00 0.04 0.00 0.00 -0.37 0.00 0.00 0.03 8 1 0.05 0.05 -0.06 -0.20 -0.04 -0.02 -0.11 -0.24 0.36 9 1 -0.05 -0.05 -0.06 0.20 0.04 -0.02 0.11 0.24 0.36 10 1 -0.05 -0.05 0.09 0.20 0.04 -0.19 0.07 0.21 -0.32 11 1 0.05 0.05 0.09 -0.20 -0.04 -0.19 -0.07 -0.21 -0.32 12 1 0.05 0.04 -0.08 -0.19 -0.06 0.38 -0.08 -0.02 0.01 13 1 -0.05 -0.04 -0.08 0.19 0.06 0.38 0.08 0.02 0.01 14 8 0.00 0.00 -0.01 0.00 0.00 -0.15 0.00 0.00 -0.10 15 1 0.00 0.00 0.50 0.00 0.00 -0.05 0.00 0.00 0.35 16 1 -0.47 -0.12 -0.32 -0.06 -0.08 -0.18 -0.17 0.05 0.08 17 1 0.47 0.12 -0.32 0.06 0.08 -0.18 0.17 -0.05 0.08 4 5 6 A' A" A" Frequencies -- 134.0376 196.3358 238.2817 Red. masses -- 3.5655 2.8409 1.0925 Frc consts -- 0.0377 0.0645 0.0365 IR Inten -- 2.4381 4.3293 0.0068 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.04 0.00 0.00 0.00 -0.13 0.00 0.00 0.00 2 6 -0.05 0.00 0.00 0.00 0.00 0.09 0.00 0.00 0.00 3 8 -0.08 -0.15 0.00 0.00 0.00 0.25 0.00 0.00 0.02 4 6 -0.08 -0.15 0.00 0.00 0.00 -0.20 0.00 0.00 0.03 5 6 -0.06 0.01 0.00 0.00 0.00 -0.10 0.00 0.00 -0.08 6 6 0.22 0.11 0.00 0.00 0.00 0.06 0.00 0.00 0.01 7 1 0.23 0.35 0.00 0.00 0.00 0.10 0.00 0.00 0.59 8 1 0.34 0.04 0.00 0.03 -0.10 0.11 0.47 0.10 -0.23 9 1 0.34 0.04 0.00 -0.03 0.10 0.11 -0.47 -0.10 -0.23 10 1 -0.15 0.08 0.00 -0.08 0.05 -0.09 0.04 0.06 -0.13 11 1 -0.15 0.08 0.00 0.08 -0.05 -0.09 -0.04 -0.06 -0.13 12 1 -0.06 -0.16 -0.01 0.07 0.32 -0.41 -0.09 -0.04 0.10 13 1 -0.06 -0.16 0.01 -0.07 -0.32 -0.41 0.09 0.04 0.10 14 8 -0.17 0.12 0.00 0.00 0.00 0.04 0.00 0.00 0.00 15 1 0.23 0.23 0.00 0.00 0.00 -0.33 0.00 0.00 0.00 16 1 0.27 -0.04 0.00 0.15 -0.13 -0.12 0.00 0.00 0.00 17 1 0.27 -0.04 0.00 -0.15 0.13 -0.12 0.00 0.00 0.00 7 8 9 A' A' A' Frequencies -- 309.8556 337.6347 478.4577 Red. masses -- 2.7873 4.6449 3.2315 Frc consts -- 0.1577 0.3120 0.4358 IR Inten -- 2.8706 9.4202 1.1187 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.06 0.00 -0.15 0.05 0.00 0.11 0.03 0.00 2 6 -0.07 -0.09 0.00 -0.11 0.04 0.00 -0.15 -0.02 0.00 3 8 -0.06 -0.05 0.00 -0.07 0.00 0.00 -0.08 0.19 0.00 4 6 0.12 0.05 0.00 0.21 0.02 0.00 -0.04 0.18 0.00 5 6 0.11 0.16 0.00 0.27 -0.09 0.00 -0.01 -0.10 0.00 6 6 -0.18 0.07 0.00 0.12 -0.19 0.00 0.11 -0.12 0.00 7 1 -0.19 -0.24 0.00 0.11 -0.30 0.00 0.12 0.10 0.00 8 1 -0.34 0.17 0.00 0.06 -0.15 0.00 0.23 -0.18 -0.01 9 1 -0.34 0.17 0.00 0.06 -0.15 0.00 0.23 -0.18 0.01 10 1 0.14 0.12 0.01 0.35 -0.15 0.00 0.06 -0.14 -0.01 11 1 0.14 0.12 -0.01 0.35 -0.15 0.00 0.06 -0.14 0.01 12 1 0.20 -0.03 0.00 0.25 -0.02 0.00 -0.09 0.22 0.01 13 1 0.20 -0.03 0.00 0.25 -0.02 0.00 -0.09 0.22 -0.01 14 8 -0.10 -0.06 0.00 -0.24 0.17 0.00 -0.01 -0.17 0.00 15 1 0.22 0.21 0.00 -0.17 -0.05 0.00 0.18 0.46 0.00 16 1 0.29 -0.17 0.00 -0.20 0.10 0.00 0.31 -0.15 0.01 17 1 0.29 -0.17 0.00 -0.20 0.10 0.00 0.31 -0.15 -0.01 10 11 12 A" A' A" Frequencies -- 602.6468 642.5286 768.9253 Red. masses -- 2.7285 4.6568 1.0765 Frc consts -- 0.5839 1.1327 0.3750 IR Inten -- 5.3665 6.9745 1.6644 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 -0.06 0.38 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.34 -0.09 0.10 0.00 0.00 0.00 0.00 3 8 0.00 0.00 -0.12 -0.15 -0.12 0.00 0.00 0.00 -0.01 4 6 0.00 0.00 -0.01 0.02 -0.16 0.00 0.00 0.00 0.03 5 6 0.00 0.00 0.01 0.09 0.03 0.00 0.00 0.00 0.07 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 7 1 0.00 0.00 -0.01 0.00 -0.19 0.00 0.00 0.00 -0.11 8 1 -0.01 0.01 0.00 -0.09 0.04 0.01 -0.05 0.26 -0.13 9 1 0.01 -0.01 0.00 -0.09 0.04 -0.01 0.05 -0.26 -0.13 10 1 -0.01 0.00 0.01 0.05 0.04 0.01 0.27 0.37 -0.28 11 1 0.01 0.00 0.01 0.05 0.04 -0.01 -0.27 -0.37 -0.28 12 1 -0.02 -0.10 0.06 0.11 -0.23 0.00 0.29 0.10 -0.17 13 1 0.02 0.10 0.06 0.11 -0.23 0.00 -0.29 -0.10 -0.17 14 8 0.00 0.00 -0.12 0.17 -0.17 0.00 0.00 0.00 0.00 15 1 0.00 0.00 -0.32 -0.04 0.53 0.00 0.00 0.00 -0.01 16 1 0.13 -0.55 -0.20 -0.02 0.33 0.00 0.00 -0.01 0.00 17 1 -0.13 0.55 -0.20 -0.02 0.33 0.00 0.00 0.01 0.00 13 14 15 A" A' A' Frequencies -- 901.9640 903.5235 928.4150 Red. masses -- 1.1427 3.2682 2.1966 Frc consts -- 0.5477 1.5719 1.1156 IR Inten -- 1.6840 1.5485 18.4873 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.14 0.00 -0.06 0.02 0.00 2 6 0.00 0.00 0.00 -0.04 -0.10 0.00 -0.05 -0.02 0.00 3 8 0.00 0.00 0.02 0.20 0.02 0.00 0.16 0.12 0.00 4 6 0.00 0.00 -0.09 0.18 -0.04 0.00 -0.06 -0.16 0.00 5 6 0.00 0.00 0.01 -0.11 -0.12 0.00 0.04 0.02 0.00 6 6 0.00 0.00 0.06 -0.13 0.12 0.00 0.09 0.00 0.00 7 1 0.00 0.00 -0.20 -0.11 0.68 0.00 0.07 -0.60 0.00 8 1 -0.11 0.37 -0.13 0.17 -0.02 -0.03 -0.25 0.16 0.04 9 1 0.11 -0.37 -0.13 0.17 -0.02 0.03 -0.25 0.16 -0.04 10 1 -0.28 0.24 -0.01 -0.02 -0.19 0.00 -0.18 0.18 0.00 11 1 0.28 -0.24 -0.01 -0.02 -0.19 0.00 -0.18 0.18 0.00 12 1 -0.35 -0.14 0.16 0.20 -0.04 -0.01 -0.16 -0.03 -0.01 13 1 0.35 0.14 0.16 0.20 -0.04 0.01 -0.16 -0.03 0.01 14 8 0.00 0.00 0.00 -0.12 -0.07 0.00 -0.07 -0.03 0.00 15 1 0.00 0.00 0.01 -0.02 0.32 0.00 0.00 0.35 0.00 16 1 0.00 0.02 0.01 0.01 0.11 0.01 0.12 -0.11 0.03 17 1 0.00 -0.02 0.01 0.01 0.11 -0.01 0.12 -0.11 -0.03 16 17 18 A' A' A" Frequencies -- 997.5939 1053.3135 1075.9762 Red. masses -- 2.3491 2.5300 1.7569 Frc consts -- 1.3774 1.6538 1.1984 IR Inten -- 1.9863 2.4950 7.5060 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.14 0.00 -0.07 -0.01 0.00 0.00 0.00 0.16 2 6 -0.05 0.14 0.00 0.00 0.01 0.00 0.00 0.00 -0.20 3 8 -0.07 0.07 0.00 0.05 -0.04 0.00 0.00 0.00 0.03 4 6 0.06 -0.14 0.00 0.09 0.03 0.00 0.00 0.00 0.00 5 6 0.02 -0.06 0.00 -0.14 0.23 0.00 0.00 0.00 0.00 6 6 -0.06 0.06 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 7 1 -0.05 0.27 0.00 0.01 0.05 0.00 0.00 0.00 -0.01 8 1 0.06 0.02 -0.02 0.20 -0.33 -0.01 0.00 0.01 0.00 9 1 0.06 0.02 0.02 0.20 -0.33 0.01 0.00 -0.01 0.00 10 1 0.08 -0.12 0.01 -0.24 0.30 0.00 -0.02 0.00 0.00 11 1 0.08 -0.12 -0.01 -0.24 0.30 0.00 0.02 0.00 0.00 12 1 0.12 -0.16 -0.01 0.23 -0.07 -0.01 -0.01 0.01 0.00 13 1 0.12 -0.16 0.01 0.23 -0.07 0.01 0.01 -0.01 0.00 14 8 0.10 0.08 0.00 0.01 0.02 0.00 0.00 0.00 0.04 15 1 0.00 0.41 0.00 -0.02 0.30 0.00 0.00 0.00 -0.34 16 1 0.28 -0.42 0.05 0.12 -0.13 0.03 0.03 -0.62 -0.16 17 1 0.28 -0.42 -0.05 0.12 -0.13 -0.03 -0.03 0.62 -0.16 19 20 21 A' A' A" Frequencies -- 1076.6370 1158.2489 1198.1510 Red. masses -- 3.0909 2.2616 1.5967 Frc consts -- 2.1109 1.7876 1.3505 IR Inten -- 120.3449 2.2718 1.2352 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.02 0.03 0.00 0.00 0.00 -0.01 3 8 -0.11 0.23 0.00 -0.05 -0.04 0.00 0.00 0.00 0.05 4 6 0.13 -0.22 0.00 0.18 0.10 0.00 0.00 0.00 -0.15 5 6 -0.06 0.04 0.00 -0.17 -0.14 0.00 0.00 0.00 0.14 6 6 -0.02 -0.05 0.00 0.11 0.06 0.00 0.00 0.00 -0.09 7 1 -0.02 0.06 0.00 0.08 -0.46 0.00 0.00 0.00 0.17 8 1 0.05 -0.08 -0.01 -0.29 0.21 0.06 0.05 -0.30 0.08 9 1 0.05 -0.08 0.01 -0.29 0.21 -0.06 -0.05 0.30 0.08 10 1 -0.18 0.09 0.02 -0.38 0.03 -0.01 0.24 0.19 -0.09 11 1 -0.18 0.09 -0.02 -0.38 0.03 0.01 -0.24 -0.19 -0.09 12 1 0.16 -0.16 -0.03 0.23 0.05 0.00 -0.03 -0.49 0.13 13 1 0.16 -0.16 0.03 0.23 0.05 0.00 0.03 0.49 0.13 14 8 -0.02 -0.03 0.00 0.03 0.02 0.00 0.00 0.00 0.00 15 1 0.04 -0.64 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 1 -0.23 0.22 -0.07 0.01 -0.03 0.00 0.00 0.00 0.00 17 1 -0.23 0.22 0.07 0.01 -0.03 0.00 0.00 0.00 0.00 22 23 24 A" A' A" Frequencies -- 1282.1084 1285.8181 1329.3710 Red. masses -- 1.2102 3.6277 1.0867 Frc consts -- 1.1721 3.5337 1.1315 IR Inten -- 0.5025 441.2668 0.0364 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.10 0.03 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.32 -0.26 0.00 0.00 0.00 0.00 3 8 0.00 0.00 -0.04 -0.18 0.07 0.00 0.00 0.00 -0.01 4 6 0.00 0.00 0.03 0.07 -0.05 0.00 0.00 0.00 -0.06 5 6 0.00 0.00 0.09 0.01 -0.01 0.00 0.00 0.00 0.04 6 6 0.00 0.00 -0.09 0.00 -0.01 0.00 0.00 0.00 0.05 7 1 0.00 0.00 0.16 0.00 0.05 0.00 0.00 0.00 -0.04 8 1 0.02 -0.24 0.06 -0.01 0.03 -0.01 -0.02 0.13 -0.02 9 1 -0.02 0.24 0.06 -0.01 0.03 0.01 0.02 -0.13 -0.02 10 1 -0.13 0.32 -0.04 -0.07 0.03 0.01 0.49 -0.27 -0.02 11 1 0.13 -0.32 -0.04 -0.07 0.03 -0.01 -0.49 0.27 -0.02 12 1 -0.33 0.43 -0.03 -0.24 0.26 0.00 -0.36 0.19 0.02 13 1 0.33 -0.43 -0.03 -0.24 0.26 0.00 0.36 -0.19 0.02 14 8 0.00 0.00 0.00 -0.02 0.05 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.61 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.14 0.14 0.17 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.14 0.14 -0.17 0.00 0.00 0.00 25 26 27 A' A' A' Frequencies -- 1350.2080 1418.7742 1441.3758 Red. masses -- 1.3901 1.3169 1.4329 Frc consts -- 1.4931 1.5619 1.7539 IR Inten -- 1.8498 40.9769 13.2837 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.03 0.14 0.00 -0.02 0.05 0.00 2 6 -0.04 0.05 0.00 0.03 -0.02 0.00 0.04 -0.05 0.00 3 8 0.00 -0.04 0.00 -0.01 0.00 0.00 -0.01 0.02 0.00 4 6 0.07 0.00 0.00 0.05 -0.03 0.00 -0.08 0.04 0.00 5 6 0.13 -0.07 0.00 -0.04 0.04 0.00 0.07 -0.07 0.00 6 6 -0.06 -0.03 0.00 0.02 0.00 0.00 -0.06 0.10 0.00 7 1 -0.05 0.25 0.00 0.01 -0.02 0.00 -0.06 -0.41 0.00 8 1 0.09 0.03 -0.08 -0.04 0.00 0.02 0.29 -0.32 0.11 9 1 0.09 0.03 0.08 -0.04 0.00 -0.02 0.29 -0.32 -0.11 10 1 -0.40 0.34 -0.01 0.12 -0.11 0.02 -0.19 0.16 -0.02 11 1 -0.40 0.34 0.01 0.12 -0.11 -0.02 -0.19 0.16 0.02 12 1 -0.30 0.24 0.04 -0.16 0.13 0.02 0.28 -0.15 -0.06 13 1 -0.30 0.24 -0.04 -0.16 0.13 -0.02 0.28 -0.15 0.06 14 8 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 15 1 -0.01 -0.10 0.00 -0.13 -0.47 0.00 -0.05 -0.13 0.00 16 1 0.00 -0.06 -0.04 0.18 -0.47 -0.20 0.08 -0.13 -0.05 17 1 0.00 -0.06 0.04 0.18 -0.47 0.20 0.08 -0.13 0.05 28 29 30 A' A' A" Frequencies -- 1444.7962 1500.5654 1504.6964 Red. masses -- 1.3579 1.0528 1.0467 Frc consts -- 1.6701 1.3967 1.3962 IR Inten -- 2.1592 12.5514 7.8341 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 0.00 0.05 0.00 0.00 0.00 0.00 -0.06 2 6 -0.04 0.05 0.00 0.01 -0.03 0.00 0.00 0.00 -0.02 3 8 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.10 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.05 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.03 -0.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.18 -0.34 0.17 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.18 -0.34 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.10 -0.13 0.03 0.00 0.01 -0.01 0.00 0.00 0.00 11 1 0.10 -0.13 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 12 1 -0.31 0.24 0.05 0.01 -0.01 0.00 0.00 0.00 0.00 13 1 -0.31 0.24 -0.05 0.01 -0.01 0.00 0.00 0.00 0.00 14 8 0.00 -0.01 0.00 0.01 0.02 0.00 0.00 0.00 0.00 15 1 0.04 0.12 0.00 0.10 0.40 0.00 0.00 0.00 0.73 16 1 -0.07 0.12 0.04 -0.46 -0.24 -0.38 0.42 -0.24 0.06 17 1 -0.07 0.12 -0.04 -0.46 -0.24 0.38 -0.42 0.24 0.06 31 32 33 A' A" A' Frequencies -- 1522.7532 1530.9212 1534.3795 Red. masses -- 1.0576 1.0399 1.0777 Frc consts -- 1.4448 1.4359 1.4949 IR Inten -- 0.8752 6.4986 0.1816 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 3 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.04 0.04 0.00 5 6 0.03 0.05 0.00 0.00 0.00 -0.02 -0.04 -0.01 0.00 6 6 -0.02 -0.01 0.00 0.00 0.00 -0.05 -0.03 -0.01 0.00 7 1 -0.02 -0.19 0.00 0.00 0.00 0.71 -0.03 -0.28 0.00 8 1 0.22 0.20 -0.22 -0.46 0.17 0.05 0.28 0.23 -0.26 9 1 0.22 0.20 0.22 0.46 -0.17 0.05 0.28 0.23 0.26 10 1 -0.24 -0.36 0.34 0.00 -0.04 0.00 0.10 0.07 -0.11 11 1 -0.24 -0.36 -0.34 0.00 0.04 0.00 0.10 0.07 0.11 12 1 0.09 0.13 -0.12 0.02 -0.01 0.00 -0.20 -0.32 0.30 13 1 0.09 0.13 0.12 -0.02 0.01 0.00 -0.20 -0.32 -0.30 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A' A' A' Frequencies -- 1547.7843 1831.0814 3047.5724 Red. masses -- 1.0905 10.9407 1.0376 Frc consts -- 1.5391 21.6128 5.6781 IR Inten -- 7.0188 228.9938 16.8775 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.07 0.00 0.00 0.00 0.00 2 6 0.01 -0.01 0.00 0.51 0.57 0.00 0.00 0.00 0.00 3 8 0.00 0.01 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 4 6 0.02 0.05 0.00 0.00 0.03 0.00 0.00 0.01 0.00 5 6 0.05 0.03 0.00 0.00 -0.02 0.00 0.01 0.01 0.00 6 6 0.02 0.01 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 7 1 0.02 0.18 0.00 0.00 -0.02 0.00 -0.45 0.00 0.00 8 1 -0.18 -0.17 0.19 0.00 0.00 0.00 0.20 0.29 0.50 9 1 -0.18 -0.17 -0.19 0.00 0.00 0.00 0.20 0.29 -0.50 10 1 -0.23 -0.20 0.25 -0.03 0.01 0.00 -0.04 -0.06 -0.10 11 1 -0.23 -0.20 -0.25 -0.03 0.01 0.00 -0.04 -0.06 0.10 12 1 -0.17 -0.34 0.29 0.09 -0.08 0.04 -0.03 -0.03 -0.06 13 1 -0.17 -0.34 -0.29 0.09 -0.08 -0.04 -0.03 -0.03 0.06 14 8 0.00 0.00 0.00 -0.33 -0.35 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.06 0.27 0.00 0.00 0.00 0.00 16 1 0.00 -0.01 0.00 -0.06 -0.16 -0.08 0.00 0.00 0.00 17 1 0.00 -0.01 0.00 -0.06 -0.16 0.08 0.00 0.00 0.00 37 38 39 A' A' A' Frequencies -- 3051.5008 3064.6164 3071.0522 Red. masses -- 1.0591 1.0565 1.0372 Frc consts -- 5.8103 5.8464 5.7634 IR Inten -- 12.0484 37.4069 4.4566 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.05 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 0.01 0.00 -0.04 -0.05 0.00 0.00 0.00 0.00 5 6 -0.04 -0.05 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 6 6 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 7 1 -0.14 0.00 0.00 -0.12 0.00 0.00 0.01 0.00 0.00 8 1 0.02 0.03 0.05 0.03 0.04 0.07 0.00 0.00 0.00 9 1 0.02 0.03 -0.05 0.03 0.04 -0.07 0.00 0.00 0.00 10 1 0.22 0.31 0.54 0.07 0.10 0.17 -0.01 -0.01 -0.01 11 1 0.22 0.31 -0.54 0.07 0.10 -0.17 -0.01 -0.01 0.01 12 1 -0.09 -0.09 -0.19 0.25 0.28 0.55 -0.02 -0.02 -0.04 13 1 -0.09 -0.09 0.19 0.25 0.28 -0.55 -0.02 -0.02 0.04 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.02 0.00 0.00 0.40 -0.06 0.00 16 1 0.00 0.00 0.00 -0.02 -0.02 0.04 -0.27 -0.26 0.52 17 1 0.00 0.00 0.00 -0.02 -0.02 -0.04 -0.27 -0.26 -0.52 40 41 42 A" A" A" Frequencies -- 3080.5800 3105.0106 3119.7770 Red. masses -- 1.1038 1.1065 1.1064 Frc consts -- 6.1715 6.2852 6.3445 IR Inten -- 0.4432 0.0208 83.0353 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.04 0.00 0.00 0.07 0.00 0.00 0.06 5 6 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.05 6 6 0.00 0.00 0.03 0.00 0.00 -0.07 0.00 0.00 0.06 7 1 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.01 8 1 -0.08 -0.11 -0.19 0.17 0.24 0.40 -0.15 -0.22 -0.36 9 1 0.08 0.11 -0.19 -0.17 -0.24 0.40 0.15 0.22 -0.36 10 1 0.22 0.30 0.48 -0.02 -0.01 -0.03 -0.13 -0.17 -0.28 11 1 -0.22 -0.30 0.48 0.02 0.01 -0.03 0.13 0.17 -0.28 12 1 -0.11 -0.12 -0.22 -0.20 -0.22 -0.40 -0.17 -0.18 -0.33 13 1 0.11 0.12 -0.22 0.20 0.22 -0.40 0.17 0.18 -0.33 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 43 44 45 A' A" A' Frequencies -- 3123.2618 3132.8039 3182.6540 Red. masses -- 1.1014 1.1006 1.1032 Frc consts -- 6.3302 6.3642 6.5837 IR Inten -- 33.0969 7.5067 8.4645 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.09 -0.09 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.09 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.87 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.09 0.16 0.27 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.09 0.16 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.02 0.03 0.06 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.02 0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.01 -0.01 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 0.00 0.00 0.00 0.00 0.02 0.90 -0.15 0.00 16 1 0.00 0.00 0.00 0.30 0.30 -0.56 0.11 0.12 -0.23 17 1 0.00 0.00 0.00 -0.30 -0.30 -0.56 0.11 0.12 0.23 ------------------- - 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 8 and mass 15.99491 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 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 -- 233.311147 1564.288483 1752.749243 X 0.769775 0.638316 0.000000 Y -0.638316 0.769775 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.37124 0.05537 0.04942 Rotational constants (GHZ): 7.73534 1.15371 1.02966 Zero-point vibrational energy 386775.8 (Joules/Mol) 92.44162 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 30.73 78.65 117.76 192.85 282.48 (Kelvin) 342.83 445.81 485.78 688.39 867.07 924.45 1106.31 1297.72 1299.97 1335.78 1435.31 1515.48 1548.09 1549.04 1666.46 1723.87 1844.67 1850.00 1912.67 1942.65 2041.30 2073.82 2078.74 2158.98 2164.92 2190.90 2202.65 2207.63 2226.91 2634.51 4384.77 4390.42 4409.29 4418.55 4432.26 4467.41 4488.66 4493.67 4507.40 4579.12 Zero-point correction= 0.147315 (Hartree/Particle) Thermal correction to Energy= 0.156193 Thermal correction to Enthalpy= 0.157137 Thermal correction to Gibbs Free Energy= 0.112014 Sum of electronic and zero-point Energies= -346.873756 Sum of electronic and thermal Energies= -346.864879 Sum of electronic and thermal Enthalpies= -346.863935 Sum of electronic and thermal Free Energies= -346.909058 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.012 29.147 94.969 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.779 Rotational 0.889 2.981 27.950 Vibrational 96.235 23.186 27.240 Vibration 1 0.593 1.985 6.504 Vibration 2 0.596 1.976 4.641 Vibration 3 0.600 1.962 3.846 Vibration 4 0.613 1.919 2.887 Vibration 5 0.636 1.845 2.167 Vibration 6 0.656 1.782 1.816 Vibration 7 0.699 1.655 1.363 Vibration 8 0.718 1.600 1.223 Vibration 9 0.835 1.298 0.714 Vibration 10 0.961 1.026 0.445 Q Log10(Q) Ln(Q) Total Bot 0.300118D-51 -51.522707 -118.635418 Total V=0 0.172740D+17 16.237392 37.387978 Vib (Bot) 0.258625D-64 -64.587330 -148.717823 Vib (Bot) 1 0.969893D+01 0.986724 2.272016 Vib (Bot) 2 0.377982D+01 0.577471 1.329676 Vib (Bot) 3 0.251550D+01 0.400625 0.922474 Vib (Bot) 4 0.151940D+01 0.181671 0.418312 Vib (Bot) 5 0.101699D+01 0.007318 0.016851 Vib (Bot) 6 0.823538D+00 -0.084317 -0.194146 Vib (Bot) 7 0.610313D+00 -0.214448 -0.493784 Vib (Bot) 8 0.550779D+00 -0.259023 -0.596423 Vib (Bot) 9 0.350016D+00 -0.455913 -1.049778 Vib (Bot) 10 0.247099D+00 -0.607130 -1.397968 Vib (V=0) 0.148857D+04 3.172770 7.305573 Vib (V=0) 1 0.102118D+02 1.009103 2.323545 Vib (V=0) 2 0.431274D+01 0.634754 1.461575 Vib (V=0) 3 0.306472D+01 0.486390 1.119955 Vib (V=0) 4 0.209955D+01 0.322126 0.741723 Vib (V=0) 5 0.163326D+01 0.213055 0.490578 Vib (V=0) 6 0.146344D+01 0.165375 0.380789 Vib (V=0) 7 0.128897D+01 0.110244 0.253847 Vib (V=0) 8 0.124388D+01 0.094778 0.218235 Vib (V=0) 9 0.111034D+01 0.045455 0.104663 Vib (V=0) 10 0.105773D+01 0.024373 0.056121 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.405313D+08 7.607790 17.517584 Rotational 0.286307D+06 5.456832 12.564821 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021943 0.000000000 -0.000019704 2 6 -0.000057656 0.000000000 0.000040622 3 8 0.000017110 0.000000000 0.000017082 4 6 -0.000067647 0.000000000 -0.000011566 5 6 0.000062002 0.000000000 -0.000001442 6 6 0.000005267 0.000000000 -0.000002403 7 1 -0.000001574 0.000000000 -0.000003148 8 1 -0.000000247 0.000001591 0.000012258 9 1 -0.000000247 -0.000001591 0.000012258 10 1 -0.000015466 -0.000003848 -0.000005284 11 1 -0.000015466 0.000003848 -0.000005284 12 1 0.000011402 -0.000004040 -0.000007704 13 1 0.000011402 0.000004040 -0.000007704 14 8 0.000046915 0.000000000 -0.000003650 15 1 -0.000003725 0.000000000 0.000001489 16 1 -0.000007007 -0.000004529 -0.000007911 17 1 -0.000007007 0.000004529 -0.000007911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067647 RMS 0.000019203 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000043630 RMS 0.000011959 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 --- 0.00004 0.00192 0.00217 0.00280 0.02174 Eigenvalues --- 0.03552 0.04039 0.04617 0.04745 0.04765 Eigenvalues --- 0.04838 0.05800 0.05805 0.06250 0.07003 Eigenvalues --- 0.09757 0.10450 0.12637 0.12744 0.13137 Eigenvalues --- 0.13584 0.13937 0.14255 0.16438 0.17957 Eigenvalues --- 0.21115 0.23405 0.24218 0.25312 0.29156 Eigenvalues --- 0.30627 0.32975 0.33100 0.33350 0.33637 Eigenvalues --- 0.33853 0.34019 0.34158 0.34456 0.34711 Eigenvalues --- 0.34801 0.35686 0.36543 0.45077 0.88407 Angle between quadratic step and forces= 42.80 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014013 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.62D-10 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85660 0.00004 0.00000 0.00012 0.00012 2.85672 R2 2.06064 0.00000 0.00000 0.00001 0.00001 2.06065 R3 2.06929 0.00000 0.00000 -0.00001 -0.00001 2.06928 R4 2.06929 0.00000 0.00000 -0.00001 -0.00001 2.06928 R5 2.55661 0.00000 0.00000 0.00003 0.00003 2.55664 R6 2.28959 -0.00004 0.00000 -0.00006 -0.00006 2.28953 R7 2.73044 -0.00001 0.00000 -0.00002 -0.00002 2.73042 R8 2.87389 0.00003 0.00000 0.00015 0.00015 2.87404 R9 2.07071 -0.00001 0.00000 -0.00004 -0.00004 2.07067 R10 2.07071 -0.00001 0.00000 -0.00004 -0.00004 2.07067 R11 2.89605 0.00002 0.00000 0.00004 0.00004 2.89609 R12 2.07327 0.00000 0.00000 -0.00001 -0.00001 2.07326 R13 2.07327 0.00000 0.00000 -0.00001 -0.00001 2.07326 R14 2.06913 0.00000 0.00000 -0.00001 -0.00001 2.06913 R15 2.07235 0.00001 0.00000 0.00002 0.00002 2.07237 R16 2.07235 0.00001 0.00000 0.00002 0.00002 2.07237 A1 1.91019 -0.00001 0.00000 -0.00008 -0.00008 1.91011 A2 1.92247 0.00001 0.00000 0.00009 0.00009 1.92256 A3 1.92247 0.00001 0.00000 0.00009 0.00009 1.92256 A4 1.91782 -0.00001 0.00000 -0.00005 -0.00005 1.91777 A5 1.91782 -0.00001 0.00000 -0.00005 -0.00005 1.91777 A6 1.87283 -0.00001 0.00000 0.00001 0.00001 1.87283 A7 1.93376 0.00001 0.00000 0.00004 0.00004 1.93380 A8 2.19114 0.00001 0.00000 0.00003 0.00003 2.19117 A9 2.15829 -0.00003 0.00000 -0.00007 -0.00007 2.15822 A10 2.02361 -0.00004 0.00000 -0.00012 -0.00012 2.02349 A11 1.88100 -0.00001 0.00000 -0.00013 -0.00013 1.88087 A12 1.90193 0.00000 0.00000 0.00000 0.00000 1.90193 A13 1.90193 0.00000 0.00000 0.00000 0.00000 1.90193 A14 1.95180 0.00000 0.00000 0.00000 0.00000 1.95179 A15 1.95180 0.00000 0.00000 0.00000 0.00000 1.95179 A16 1.87458 0.00000 0.00000 0.00013 0.00013 1.87471 A17 1.95249 0.00002 0.00000 0.00010 0.00010 1.95259 A18 1.90126 -0.00001 0.00000 -0.00016 -0.00016 1.90110 A19 1.90126 -0.00001 0.00000 -0.00016 -0.00016 1.90110 A20 1.92265 0.00000 0.00000 0.00005 0.00005 1.92271 A21 1.92265 0.00000 0.00000 0.00005 0.00005 1.92271 A22 1.86106 0.00001 0.00000 0.00012 0.00012 1.86118 A23 1.93530 -0.00001 0.00000 -0.00005 -0.00005 1.93525 A24 1.94428 0.00001 0.00000 0.00009 0.00009 1.94437 A25 1.94428 0.00001 0.00000 0.00009 0.00009 1.94437 A26 1.87915 0.00000 0.00000 -0.00003 -0.00003 1.87912 A27 1.87915 0.00000 0.00000 -0.00003 -0.00003 1.87912 A28 1.87871 -0.00001 0.00000 -0.00007 -0.00007 1.87864 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.03126 0.00000 0.00000 -0.00006 -0.00006 -1.03132 D4 2.11033 0.00000 0.00000 -0.00006 -0.00006 2.11027 D5 1.03126 0.00000 0.00000 0.00006 0.00006 1.03132 D6 -2.11033 0.00000 0.00000 0.00006 0.00006 -2.11027 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -1.02029 -0.00001 0.00000 -0.00008 -0.00008 -1.02036 D11 1.02029 0.00001 0.00000 0.00008 0.00008 1.02036 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.01184 0.00000 0.00000 0.00002 0.00002 -1.01182 D14 1.01184 0.00000 0.00000 -0.00002 -0.00002 1.01182 D15 1.05159 0.00000 0.00000 0.00008 0.00008 1.05167 D16 -3.10184 0.00001 0.00000 0.00010 0.00010 -3.10174 D17 -1.07816 0.00000 0.00000 0.00006 0.00006 -1.07810 D18 -1.05159 0.00000 0.00000 -0.00008 -0.00008 -1.05167 D19 1.07816 0.00000 0.00000 -0.00006 -0.00006 1.07810 D20 3.10184 -0.00001 0.00000 -0.00010 -0.00010 3.10174 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 -1.04904 0.00000 0.00000 -0.00002 -0.00002 -1.04905 D23 1.04904 0.00000 0.00000 0.00002 0.00002 1.04905 D24 1.02415 0.00001 0.00000 0.00011 0.00011 1.02426 D25 3.11671 0.00000 0.00000 0.00009 0.00009 3.11680 D26 -1.06841 0.00001 0.00000 0.00012 0.00012 -1.06828 D27 -1.02415 -0.00001 0.00000 -0.00011 -0.00011 -1.02426 D28 1.06841 -0.00001 0.00000 -0.00012 -0.00012 1.06828 D29 -3.11671 0.00000 0.00000 -0.00009 -0.00009 -3.11680 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000392 0.001800 YES RMS Displacement 0.000140 0.001200 YES Predicted change in Energy=-2.312779D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5116 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0904 -DE/DX = 0.0 ! ! R3 R(1,16) 1.095 -DE/DX = 0.0 ! ! R4 R(1,17) 1.095 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3529 -DE/DX = 0.0 ! ! R6 R(2,14) 1.2116 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4449 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5208 -DE/DX = 0.0 ! ! R9 R(4,12) 1.0958 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0958 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5325 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0971 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0971 -DE/DX = 0.0 ! ! R14 R(6,7) 1.0949 -DE/DX = 0.0 ! ! R15 R(6,8) 1.0966 -DE/DX = 0.0 ! ! R16 R(6,9) 1.0966 -DE/DX = 0.0 ! ! A1 A(2,1,15) 109.446 -DE/DX = 0.0 ! ! A2 A(2,1,16) 110.1495 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.1495 -DE/DX = 0.0 ! ! A4 A(15,1,16) 109.8833 -DE/DX = 0.0 ! ! A5 A(15,1,17) 109.8833 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.305 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.7961 -DE/DX = 0.0 ! ! A8 A(1,2,14) 125.5428 -DE/DX = 0.0 ! ! A9 A(3,2,14) 123.6611 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.9442 -DE/DX = 0.0 ! ! A11 A(3,4,5) 107.7736 -DE/DX = 0.0 ! ! A12 A(3,4,12) 108.9725 -DE/DX = 0.0 ! ! A13 A(3,4,13) 108.9725 -DE/DX = 0.0 ! ! A14 A(5,4,12) 111.8297 -DE/DX = 0.0 ! ! A15 A(5,4,13) 111.8297 -DE/DX = 0.0 ! ! A16 A(12,4,13) 107.4058 -DE/DX = 0.0 ! ! A17 A(4,5,6) 111.8697 -DE/DX = 0.0 ! ! A18 A(4,5,10) 108.9342 -DE/DX = 0.0 ! ! A19 A(4,5,11) 108.9342 -DE/DX = 0.0 ! ! A20 A(6,5,10) 110.1598 -DE/DX = 0.0 ! ! A21 A(6,5,11) 110.1598 -DE/DX = 0.0 ! ! A22 A(10,5,11) 106.6308 -DE/DX = 0.0 ! ! A23 A(5,6,7) 110.8846 -DE/DX = 0.0 ! ! A24 A(5,6,8) 111.3988 -DE/DX = 0.0 ! ! A25 A(5,6,9) 111.3988 -DE/DX = 0.0 ! ! A26 A(7,6,8) 107.6676 -DE/DX = 0.0 ! ! A27 A(7,6,9) 107.6676 -DE/DX = 0.0 ! ! A28 A(8,6,9) 107.6424 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) 0.0 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -59.0867 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 120.9133 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 59.0867 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) -120.9133 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(14,2,3,4) 0.0 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) -58.458 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) 58.458 -DE/DX = 0.0 ! ! D12 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D13 D(3,4,5,10) -57.9742 -DE/DX = 0.0 ! ! D14 D(3,4,5,11) 57.9742 -DE/DX = 0.0 ! ! D15 D(12,4,5,6) 60.2518 -DE/DX = 0.0 ! ! D16 D(12,4,5,10) -177.7224 -DE/DX = 0.0 ! ! D17 D(12,4,5,11) -61.7739 -DE/DX = 0.0 ! ! D18 D(13,4,5,6) -60.2518 -DE/DX = 0.0 ! ! D19 D(13,4,5,10) 61.7739 -DE/DX = 0.0 ! ! D20 D(13,4,5,11) 177.7224 -DE/DX = 0.0 ! ! D21 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D22 D(4,5,6,8) -60.1053 -DE/DX = 0.0 ! ! D23 D(4,5,6,9) 60.1053 -DE/DX = 0.0 ! ! D24 D(10,5,6,7) 58.6795 -DE/DX = 0.0 ! ! D25 D(10,5,6,8) 178.5742 -DE/DX = 0.0 ! ! D26 D(10,5,6,9) -61.2152 -DE/DX = 0.0 ! ! D27 D(11,5,6,7) -58.6795 -DE/DX = 0.0 ! ! D28 D(11,5,6,8) 61.2152 -DE/DX = 0.0 ! ! D29 D(11,5,6,9) -178.5742 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-5\Freq\RB3LYP\6-31G(d)\C5H10O2\AVANAARTSEN\26-Jan-2 019\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\Propyl acetate\\0,1\C,0.1329518172,0.,0.1827024008\C,-0.0089103 655,0.,1.6876767819\O,1.2051886415,0.,2.2845873284\C,1.1992179552,0.,3 .7294637498\C,2.6454958639,0.,4.1996764615\C,2.7486468892,0.,5.7287245 959\H,3.7956009723,0.,6.04931383\H,2.2678379066,0.8851835924,6.1621869 293\H,2.2678379066,-0.8851835924,6.1621869293\H,3.1542058357,-0.879827 2507,3.7863851971\H,3.1542058357,0.8798272507,3.7863851971\H,0.6556672 139,0.883147304,4.083472696\H,0.6556672139,-0.883147304,4.083472696\O, -1.0565108837,0.,2.2963643077\H,-0.856681983,0.,-0.2752199005\H,0.6941 459727,0.8819711301,-0.1432724228\H,0.6941459727,-0.8819711301,-0.1432 724228\\Version=EM64L-G09RevD.01\State=1-A'\HF=-347.0210715\RMSD=4.188 e-09\RMSF=1.920e-05\ZeroPoint=0.1473151\Thermal=0.1561926\Dipole=0.797 0555,0.,-0.0721913\DipoleDeriv=0.0211847,0.,0.0397347,0.,0.0526124,0., 0.0257243,0.,-0.2951198,1.7467514,0.,0.6103174,0.,0.2515759,0.,0.11689 93,0.,1.4582938,-1.1425484,0.,-0.6552866,0.,-0.2636448,0.,-0.6105966,0 .,-1.3355244,0.3851097,0.,0.1448982,0.,0.3565874,0.,0.3199342,0.,0.885 0206,0.0951315,0.,-0.0036153,0.,0.1516814,0.,-0.0322578,0.,0.0685249,0 .0521652,0.,-0.0809929,0.,0.1231735,0.,0.0075115,0.,0.0867625,-0.13745 77,0.,-0.0930651,0.,0.0705492,0.,-0.0751145,0.,-0.0214233,0.0221986,0. 0865447,0.0607616,0.0738386,-0.0813589,-0.0778795,0.0204925,-0.0437239 ,-0.0120064,0.0221986,-0.0865447,0.0607616,-0.0738386,-0.0813589,0.077 8795,0.0204925,0.0437239,-0.0120064,-0.0201654,0.0623268,0.0096885,0.0 808632,-0.0735839,-0.0712763,0.0350634,-0.0686497,-0.0227615,-0.020165 4,-0.0623268,0.0096885,-0.0808632,-0.0735839,0.0712763,0.0350634,0.068 6497,-0.0227615,-0.012451,0.062697,0.0294509,0.0625066,-0.0766145,-0.0 530825,-0.0434421,-0.0238831,-0.0619639,-0.012451,-0.062697,0.0294509, -0.0625066,-0.0766145,0.0530825,-0.0434421,0.0238831,-0.0619639,-1.030 0776,0.,-0.1150531,0.,-0.3239472,0.,0.2521176,0.,-0.7281152,-0.0503307 ,0.,-0.0721897,0.,0.0794407,0.,-0.0430624,0.,0.0035177,0.0404536,-0.07 79672,0.0127251,-0.0702852,-0.0174569,0.0429653,0.0073084,0.012405,0.0 357634,0.0404536,0.0779672,0.0127251,0.0702852,-0.0174569,-0.0429653,0 .0073084,-0.012405,0.0357634\Polar=61.7280282,0.,46.8721574,7.2119315, 0.,68.5991573\PG=CS [SG(C5H2O2),X(H8)]\NImag=0\\0.61576851,0.,0.544612 30,0.02599712,0.,0.48641996,-0.08092824,0.,0.00131890,0.87100839,0.,-0 .09097561,0.,0.,0.22813787,0.00243878,0.,-0.19682274,-0.20237291,0.,0. 72213241,-0.00171697,0.,-0.01114296,-0.21878176,0.,-0.05193672,0.41614 160,0.,0.01031093,0.,0.,-0.06505189,0.,0.,0.07717252,-0.04169480,0.,-0 .03205691,-0.06702394,0.,-0.16054019,0.07988281,0.,0.43640985,-0.00495 032,0.,-0.00099759,-0.00101133,0.,-0.04445109,-0.08973395,0.,0.0349735 8,0.55744814,0.,0.00495992,0.,0.,0.00029213,0.,0.,-0.07015827,0.,0.,0. 62160386,-0.00016558,0.,0.00438541,-0.04426303,0.,-0.03907329,0.011160 72,0.,-0.17293345,-0.02914651,0.,0.44017161,0.00066277,0.,0.00025478,- 0.00321895,0.,0.00202544,0.00317782,0.,-0.00318819,-0.20185694,0.,-0.0 3159450,0.52114525,0.,0.00026142,0.,0.,-0.00039082,0.,0.,0.00072042,0. ,0.,-0.08791021,0.,0.,0.60605706,-0.00198744,0.,-0.00067421,0.00737319 ,0.,-0.00646696,-0.04644614,0.,-0.03196513,-0.01708214,0.,-0.07631051, -0.03827754,0.,0.50055521,-0.00078349,0.,-0.00029469,0.00327378,0.,-0. 00147479,-0.00924898,0.,-0.00646605,0.00159635,0.,-0.03083546,-0.08309 924,0.,-0.00609541,0.58176329,0.,-0.00009936,0.,0.,0.00058649,0.,0.,0. 00066420,0.,0.,-0.00078398,0.,0.,-0.08210161,0.,0.,0.57386111,0.000074 18,0.,0.00011551,-0.00008000,0.,-0.00026465,-0.00044388,0.,0.00131458, -0.00740947,0.,-0.01649523,-0.00565782,0.,-0.19348494,-0.00269192,0.,0 .47681331,-0.00005577,0.,-0.00003346,0.00059721,0.,0.00024933,-0.00044 598,0.,-0.00030221,0.00134633,0.,-0.00000856,0.00050456,0.,0.00073125, -0.29547693,0.,-0.07231131,0.31842208,0.,-0.00003009,0.,0.,0.00004632, 0.,0.,0.00051596,0.,0.,0.00000678,0.,0.,-0.00128403,0.,0.,-0.04935709, 0.,0.,0.04785574,-0.00027422,0.,-0.00011914,0.00143919,0.,-0.00021033, -0.00326372,0.,-0.00208480,0.00369616,0.,-0.00514972,-0.03508987,0.,-0 .01006147,-0.07121366,0.,-0.06833030,0.07894858,0.,0.07585763,0.000029 16,-0.00000132,0.00002919,-0.00017998,0.00000681,-0.00012445,0.0000712 4,0.00005992,0.00025532,0.00065515,-0.00116806,-0.00070935,0.00068136, -0.00279683,-0.00045617,-0.10113563,0.09297924,0.04379336,-0.01298423, 0.02698565,0.01277323,0.10453440,-0.00002198,-0.00000890,-0.00000599,0 .00018551,-0.00004688,-0.00005413,-0.00037410,0.00021574,0.00004162,0. 00052351,-0.00011891,0.00024757,-0.00123931,0.00140771,0.00006796,0.09 295778,-0.22279603,-0.08071747,-0.00055936,0.00084642,0.00133105,-0.10 336464,0.23896226,0.00001604,-0.00004598,-0.00000074,0.00009811,0.0000 5521,0.00009175,-0.00025090,0.00062812,0.00039890,0.00187377,-0.001383 04,0.00069183,0.01551387,-0.02922818,-0.01342785,0.04375055,-0.0801779 5,-0.08706755,-0.00330075,0.00868598,0.00352733,-0.04825310,0.08951438 ,0.09611664,0.00002916,0.00000132,0.00002919,-0.00017998,-0.00000681,- 0.00012445,0.00007124,-0.00005992,0.00025532,0.00065515,0.00116806,-0. 00070935,0.00068136,0.00279683,-0.00045617,-0.10113563,-0.09297924,0.0 4379336,-0.01298423,-0.02698565,0.01277323,0.00729849,0.01274900,-0.00 713688,0.10453440,0.00002198,-0.00000890,0.00000599,-0.00018551,-0.000 04688,0.00005413,0.00037410,0.00021574,-0.00004162,-0.00052351,-0.0001 1891,-0.00024757,0.00123931,0.00140771,-0.00006796,-0.09295778,-0.2227 9603,0.08071747,0.00055936,0.00084642,-0.00133105,-0.01274900,-0.02111 627,0.01019635,0.10336464,0.23896226,0.00001604,0.00004598,-0.00000074 ,0.00009811,-0.00005521,0.00009175,-0.00025090,-0.00062812,0.00039890, 0.00187377,0.00138304,0.00069183,0.01551387,0.02922818,-0.01342785,0.0 4375055,0.08017795,-0.08706755,-0.00330075,-0.00868598,0.00352734,-0.0 0713688,-0.01019635,0.00507789,-0.04825310,-0.08951438,0.09611664,0.00 001668,0.00005958,-0.00001049,-0.00104966,-0.00016216,0.00033091,0.002 76577,-0.00116671,0.00126051,-0.01861025,0.03037345,0.01293632,-0.1044 3115,0.09274313,0.04327274,0.00168299,-0.00352476,-0.00115007,0.000437 34,-0.00042622,0.00033108,0.00080847,-0.00001372,-0.00117434,-0.000095 68,0.00026432,0.00028919,0.11454192,0.00004252,-0.00004580,0.00000972, 0.00018418,0.00010123,0.00017530,-0.00016403,0.00046432,0.00056360,-0. 00026936,0.00013352,-0.00002087,0.09445452,-0.22132800,-0.07587025,-0. 00115977,0.00144346,0.00055507,-0.00032874,0.00006076,-0.00045095,-0.0 0032455,0.00159117,0.00060057,-0.00012753,0.00081932,-0.00040787,-0.10 446321,0.23588864,0.00006074,-0.00000849,0.00003185,-0.00070916,-0.000 03662,0.00012129,0.00075242,0.00035685,0.00166959,-0.00578320,0.009222 56,0.00285937,0.04503714,-0.07602307,-0.08313925,0.01561562,-0.0283151 2,-0.01421297,-0.00040172,0.00004241,0.00144556,-0.00069298,0.00055417 ,-0.00682161,0.00033070,0.00041418,0.00149135,-0.04650112,0.08435314,0 .09249825,0.00001668,-0.00005958,-0.00001049,-0.00104966,0.00016216,0. 00033091,0.00276577,0.00116671,0.00126051,-0.01861025,-0.03037345,0.01 293632,-0.10443115,-0.09274313,0.04327274,0.00168299,0.00352476,-0.001 15007,0.00043734,0.00042622,0.00033108,-0.00009568,-0.00026432,0.00028 919,0.00080847,0.00001372,-0.00117434,0.00763133,0.01240431,-0.0063714 7,0.11454192,-0.00004252,-0.00004580,-0.00000972,-0.00018418,0.0001012 3,-0.00017530,0.00016403,0.00046432,-0.00056360,0.00026936,0.00013352, 0.00002087,-0.09445452,-0.22132800,0.07587025,0.00115977,0.00144346,-0 .00055507,0.00032874,0.00006076,0.00045095,0.00012753,0.00081932,0.000 40787,0.00032455,0.00159117,-0.00060057,-0.01240431,-0.02176287,0.0099 0570,0.10446321,0.23588864,0.00006074,0.00000849,0.00003185,-0.0007091 6,0.00003662,0.00012129,0.00075242,-0.00035686,0.00166959,-0.00578320, -0.00922256,0.00285937,0.04503714,0.07602307,-0.08313925,0.01561562,0. 02831512,-0.01421297,-0.00040172,-0.00004241,0.00144556,0.00033070,-0. 00041418,0.00149135,-0.00069298,-0.00055417,-0.00682161,-0.00637147,-0 .00990570,0.00481188,-0.04650112,-0.08435314,0.09249825,0.00005571,0.0 0056487,0.00009170,0.00145633,-0.00077931,-0.00178067,0.00128980,-0.00 224218,0.00208648,-0.11409240,0.10482784,0.03868667,-0.01544381,0.0270 3546,0.00891367,0.00091808,0.00035551,0.00140671,0.00022033,-0.0004677 6,0.00005156,0.00023374,-0.00054414,-0.00112116,-0.00001115,-0.0000844 6,-0.00015591,-0.00553770,-0.00032927,-0.00216711,0.00153022,-0.000340 86,0.00062114,0.12154603,-0.00032330,-0.00043807,-0.00005051,0.0040361 2,0.00085370,-0.00011889,-0.00376097,0.00673340,-0.00392419,0.10300309 ,-0.23131546,-0.06214296,-0.00128617,0.00172735,0.00058306,-0.00000244 ,0.00007381,0.00003423,-0.00008140,0.00020127,0.00027650,0.00025262,0. 00023703,0.00060418,0.00001616,-0.00003687,-0.00010414,-0.00065646,0.0 0164375,-0.00009263,0.00040275,0.00103120,0.00032711,-0.11414754,0.240 94131,-0.00033476,0.00071367,-0.00038537,0.01024057,-0.00141337,0.0012 6326,0.01190417,-0.02936514,-0.03358427,0.03546168,-0.05601724,-0.0692 5182,-0.00429392,0.00903470,0.00439403,0.00001453,0.00063581,0.0012965 7,0.00010640,-0.00001651,0.00006680,0.00009228,-0.00038640,-0.00012384 ,-0.00001109,0.00004194,-0.00001475,-0.00275585,-0.00025964,-0.0004538 2,0.00043023,-0.00049226,0.00007868,-0.04216967,0.06975963,0.08886503, 0.00005571,-0.00056487,0.00009170,0.00145633,0.00077931,-0.00178067,0. 00128980,0.00224218,0.00208648,-0.11409240,-0.10482784,0.03868667,-0.0 1544381,-0.02703546,0.00891367,0.00091808,-0.00035551,0.00140671,0.000 22033,0.00046776,0.00005156,-0.00001115,0.00008446,-0.00015591,0.00023 374,0.00054414,-0.00112116,0.00153022,0.00034086,0.00062114,-0.0055377 0,0.00032927,-0.00216711,0.00828475,0.01365668,-0.00490273,0.12154603, 0.00032330,-0.00043807,0.00005051,-0.00403612,0.00085370,0.00011889,0. 00376097,0.00673340,0.00392419,-0.10300309,-0.23131546,0.06214296,0.00 128617,0.00172735,-0.00058306,0.00000244,0.00007381,-0.00003423,0.0000 8140,0.00020127,-0.00027650,-0.00001616,-0.00003687,0.00010414,-0.0002 5262,0.00023703,-0.00060418,-0.00040275,0.00103120,-0.00032711,0.00065 646,0.00164375,0.00009263,-0.01365668,-0.02202437,0.00729792,0.1141475 4,0.24094131,-0.00033476,-0.00071367,-0.00038537,0.01024057,0.00141337 ,0.00126326,0.01190417,0.02936514,-0.03358427,0.03546168,0.05601724,-0 .06925182,-0.00429392,-0.00903470,0.00439403,0.00001453,-0.00063581,0. 00129657,0.00010640,0.00001651,0.00006680,-0.00001109,-0.00004194,-0.0 0001475,0.00009228,0.00038640,-0.00012384,0.00043023,0.00049226,0.0000 7868,-0.00275585,0.00025964,-0.00045382,-0.00490273,-0.00729792,0.0060 5289,-0.04216967,-0.06975963,0.08886503,-0.00985896,0.,0.01790430,-0.5 6484164,0.,0.28986915,-0.10791390,0.,-0.00082095,0.00056648,0.,0.02165 989,0.00101731,0.,-0.00168850,-0.00094815,0.,0.00040879,-0.00023446,0. ,-0.00054912,0.00009502,-0.00012014,-0.00015572,0.00009502,0.00012014, -0.00015572,0.00028915,-0.00027740,0.00020645,0.00028915,0.00027740,0. 00020645,-0.00034914,-0.00103770,-0.00356432,-0.00034914,0.00103770,-0 .00356432,0.67811619,0.,0.02493253,0.,0.,-0.07674566,0.,0.,0.02905073, 0.,0.,-0.00658190,0.,0.,0.00109724,0.,0.,-0.00023368,0.,0.,0.00003715, 0.,0.00001026,0.00004685,0.00003637,-0.00001026,0.00004685,-0.00003637 ,-0.00021520,-0.00005936,-0.00003843,0.00021520,-0.00005936,0.00003843 ,-0.00015783,0.00039255,0.00020953,0.00015783,0.00039255,-0.00020953,0 .,0.03005296,0.04194695,0.,-0.02155598,0.27892865,0.,-0.29774843,0.000 13181,0.,0.03361098,-0.00149472,0.,-0.00374329,-0.00137797,0.,0.003356 83,0.00062906,0.,0.00026466,-0.00004472,0.,0.00013876,0.00008933,0.000 05565,0.00003829,0.00008933,-0.00005565,0.00003829,-0.00081541,0.00010 977,-0.00038849,-0.00081541,-0.00010977,-0.00038849,0.00047952,0.00208 268,0.00188608,0.00047952,-0.00208268,0.00188608,-0.32232705,0.,0.2900 0467,-0.28274996,0.,-0.10854520,0.00239665,0.,0.00391362,0.00081292,0. ,0.00034177,0.00041343,0.,0.00066554,-0.00000715,0.,0.00003375,0.00000 649,0.,0.00002506,-0.00000412,0.,-0.00000265,0.00000398,-0.00000349,-0 .00000671,0.00000398,0.00000349,-0.00000671,0.00000743,-0.00001548,0.0 0001010,0.00000743,0.00001548,0.00001010,-0.00001384,-0.00000213,-0.00 010787,-0.00001384,0.00000213,-0.00010787,0.00157093,0.,0.00040696,0.3 0175796,0.,-0.05033155,0.,0.,-0.00256151,0.,0.,0.00119488,0.,0.,0.0008 5015,0.,0.,-0.00002067,0.,0.,0.00000814,0.,0.,-0.00000608,0.,-0.000000 32,-0.00000251,-0.00000125,0.00000032,-0.00000251,0.00000125,-0.000001 00,0.00000807,-0.00000744,0.00000100,0.00000807,0.00000744,-0.00000764 ,-0.00000996,0.00015536,0.00000764,-0.00000996,-0.00015536,0.,-0.00049 515,0.,0.,0.04779979,-0.10096339,0.,-0.09687440,-0.03517045,0.,-0.0111 3373,0.00042701,0.,-0.00928868,-0.00135360,0.,0.00075023,0.00029481,0. ,-0.00067193,-0.00029943,0.,0.00004504,-0.00002907,0.,-0.00011180,0.00 001595,-0.00000723,0.00000696,0.00001595,0.00000723,0.00000696,-0.0000 0268,0.00002596,0.00002531,-0.00000268,-0.00002596,0.00002531,-0.00000 789,-0.00009152,-0.00019411,-0.00000789,0.00009152,-0.00019411,0.00183 346,0.,0.00384211,0.11496780,0.,0.10460924,-0.11779533,-0.11361672,0.0 3765899,-0.00447373,-0.00124656,0.00244380,-0.00027220,-0.00003094,-0. 00145333,0.00013841,0.00025738,0.00035010,0.00003088,-0.00000459,-0.00 001076,-0.00000699,-0.00000377,-0.00000681,0.00000010,-0.00000038,-0.0 0000121,-0.00000284,0.00000318,0.00000716,-0.00000150,-0.00000176,0.00 000678,0.00000507,0.00001447,-0.00000292,0.00000808,-0.00001847,-0.000 00463,-0.00002116,-0.00004714,0.00000914,-0.00006579,0.00002217,-0.000 11878,0.00122808,0.00062897,0.00184708,-0.01209615,-0.02395333,0.01014 105,0.12373749,-0.11255830,-0.22132748,0.06500378,0.00011674,0.0024233 0,-0.00098977,0.00054362,0.00037680,-0.00007535,0.00017837,0.00016161, 0.00025682,-0.00002611,-0.00002145,0.00002859,0.00001898,0.00000665,0. 00000512,0.00000286,-0.00000078,0.00000644,-0.00000031,-0.00000286,-0. 00000791,0.00000081,0.00000272,-0.00001113,0.00000858,-0.00001844,0.00 001204,0.00001256,0.00002902,0.00001217,0.00000593,-0.00002945,-0.0000 1651,0.00003194,0.00001880,-0.00011851,0.00126536,-0.00093715,-0.00089 766,0.00143573,0.00178540,-0.00175738,0.12348037,0.23893492,0.03757217 ,0.06671401,-0.07105449,0.02029568,0.03176089,-0.00641235,-0.00159016, -0.00240032,0.00028266,0.00008045,-0.00094081,-0.00010026,0.00004833,- 0.00000046,0.00003462,-0.00000952,0.00000638,-0.00000504,-0.00000384,0 .00000674,-0.00000410,0.00000457,0.00000455,0.00000698,0.00000009,-0.0 0000674,0.00000842,-0.00002300,0.00000458,-0.00000212,-0.00004655,-0.0 0002530,-0.00001488,-0.00010243,0.00013799,-0.00013729,0.00007012,-0.0 0001739,0.00024194,0.00036860,-0.00415594,-0.00562104,-0.00579885,-0.0 1299109,0.00457881,-0.04468872,-0.06977391,0.07472101,-0.11779533,0.11 361672,0.03765899,-0.00447373,0.00124656,0.00244380,-0.00027220,0.0000 3094,-0.00145333,0.00013841,-0.00025738,0.00035010,0.00003088,0.000004 59,-0.00001076,-0.00000699,0.00000377,-0.00000681,0.00000010,0.0000003 8,-0.00000121,-0.00000150,0.00000176,0.00000678,-0.00000284,-0.0000031 8,0.00000716,0.00000808,0.00001847,-0.00000463,0.00000507,-0.00001447, -0.00000292,-0.00006579,-0.00002217,-0.00011878,-0.00002116,0.00004714 ,0.00000914,0.00122808,-0.00062897,0.00184708,-0.01209615,0.02395333,0 .01014105,0.00958757,-0.01451712,-0.00617694,0.12373749,0.11255830,-0. 22132748,-0.06500378,-0.00011674,0.00242330,0.00098977,-0.00054362,0.0 0037680,0.00007535,-0.00017837,0.00016161,-0.00025682,0.00002611,-0.00 002145,-0.00002859,-0.00001898,0.00000665,-0.00000512,-0.00000286,-0.0 0000078,-0.00000644,-0.00000081,0.00000272,0.00001113,0.00000031,-0.00 000286,0.00000791,-0.00001256,0.00002902,-0.00001217,-0.00000858,-0.00 001844,-0.00001204,-0.00003194,0.00001880,0.00011851,-0.00000593,-0.00 002945,0.00001651,-0.00126536,-0.00093715,0.00089766,-0.00143573,0.001 78540,0.00175738,0.01451712,-0.02140163,-0.00832316,-0.12348037,0.2389 3492,0.03757217,-0.06671401,-0.07105449,0.02029568,-0.03176089,-0.0064 1235,-0.00159016,0.00240032,0.00028266,0.00008045,0.00094081,-0.000100 26,0.00004833,0.00000046,0.00003462,-0.00000952,-0.00000638,-0.0000050 4,-0.00000384,-0.00000674,-0.00000410,0.00000009,0.00000674,0.00000842 ,0.00000457,-0.00000455,0.00000698,-0.00004655,0.00002530,-0.00001488, -0.00002300,-0.00000458,-0.00000212,0.00007012,0.00001739,0.00024194,- 0.00010243,-0.00013799,-0.00013729,0.00036860,0.00415594,-0.00562104,- 0.00579885,0.01299109,0.00457881,-0.00617694,0.00832316,0.00347715,-0. 04468872,0.06977391,0.07472101\\-0.00002194,0.,0.00001970,0.00005766,0 .,-0.00004062,-0.00001711,0.,-0.00001708,0.00006765,0.,0.00001157,-0.0 0006200,0.,0.00000144,-0.00000527,0.,0.00000240,0.00000157,0.,0.000003 15,0.00000025,-0.00000159,-0.00001226,0.00000025,0.00000159,-0.0000122 6,0.00001547,0.00000385,0.00000528,0.00001547,-0.00000385,0.00000528,- 0.00001140,0.00000404,0.00000770,-0.00001140,-0.00000404,0.00000770,-0 .00004692,0.,0.00000365,0.00000373,0.,-0.00000149,0.00000701,0.0000045 3,0.00000791,0.00000701,-0.00000453,0.00000791\\\@ THE SCIENTIFIC THEORIST IS NOT TO BE ENVIED. FOR NATURE, OR MORE PRECISELY EXPERIMENT, IS AN INEXORABLE AND NOT VERY FRIENDLY JUDGE OF HIS WORK. IT NEVER SAYS "YES" TO A THEORY. IN THE MOST FAVORABLE CASES IT SAYS "MAYBE", AND IN THE GREAT MAJORITY OF CASES SIMPLY "NO"... PROBABLY EVERY THEORY WILL SOME DAY EXPERIENCE ITS "NO" - MOST THEORIES, SOON AFTER CONCEPTION. -- A.EINSTEIN, NOV 11, 1922. Job cpu time: 0 days 0 hours 2 minutes 38.9 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Jan 26 18:53:12 2019.