Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/200968/Gau-11249.inp" -scrdir="/scratch/webmo-13362/200968/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 11250. 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 24-Jan-2018 ****************************************** -------------------------------------------- #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; ---------------- Chiral 1A H Bond ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 C 1 B5 2 A4 3 D3 0 C 6 B6 1 A5 2 D4 0 H 7 B7 6 A6 1 D5 0 H 7 B8 6 A7 1 D6 0 H 7 B9 6 A8 1 D7 0 H 6 B10 1 A9 2 D8 0 H 6 B11 1 A10 2 D9 0 C 1 B12 2 A11 3 D10 0 O 13 B13 1 A12 2 D11 0 H 14 B14 13 A13 1 D12 0 O 13 B15 1 A14 2 D13 0 O 1 B16 2 A15 3 D14 0 H 17 B17 1 A16 2 D15 0 Variables: B1 1.54244 B2 1.09429 B3 1.09408 B4 1.09697 B5 1.54825 B6 1.53038 B7 1.09495 B8 1.09349 B9 1.09663 B10 1.10068 B11 1.09657 B12 1.54252 B13 1.35006 B14 0.97159 B15 1.21015 B16 1.41477 B17 0.9772 A1 110.20832 A2 108.72813 A3 112.85008 A4 111.28327 A5 113.97366 A6 110.70851 A7 110.07023 A8 111.79798 A9 110.09188 A10 106.28806 A11 109.38023 A12 117.6282 A13 110.01353 A14 121.89147 A15 108.84213 A16 105.7383 D1 118.43934 D2 -121.53922 D3 -179.63594 D4 -179.07665 D5 -174.7845 D6 -55.00735 D7 65.20963 D8 -54.44988 D9 59.75958 D10 57.25185 D11 -98.04722 D12 1.76122 D13 82.8844 D14 -59.97559 D15 113.21381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5424 estimate D2E/DX2 ! ! R2 R(1,6) 1.5482 estimate D2E/DX2 ! ! R3 R(1,13) 1.5425 estimate D2E/DX2 ! ! R4 R(1,17) 1.4148 estimate D2E/DX2 ! ! R5 R(2,3) 1.0943 estimate D2E/DX2 ! ! R6 R(2,4) 1.0941 estimate D2E/DX2 ! ! R7 R(2,5) 1.097 estimate D2E/DX2 ! ! R8 R(6,7) 1.5304 estimate D2E/DX2 ! ! R9 R(6,11) 1.1007 estimate D2E/DX2 ! ! R10 R(6,12) 1.0966 estimate D2E/DX2 ! ! R11 R(7,8) 1.095 estimate D2E/DX2 ! ! R12 R(7,9) 1.0935 estimate D2E/DX2 ! ! R13 R(7,10) 1.0966 estimate D2E/DX2 ! ! R14 R(13,14) 1.3501 estimate D2E/DX2 ! ! R15 R(13,16) 1.2102 estimate D2E/DX2 ! ! R16 R(14,15) 0.9716 estimate D2E/DX2 ! ! R17 R(17,18) 0.9772 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.2833 estimate D2E/DX2 ! ! A2 A(2,1,13) 109.3802 estimate D2E/DX2 ! ! A3 A(2,1,17) 108.8421 estimate D2E/DX2 ! ! A4 A(6,1,13) 111.0837 estimate D2E/DX2 ! ! A5 A(6,1,17) 108.6127 estimate D2E/DX2 ! ! A6 A(13,1,17) 107.5357 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.2083 estimate D2E/DX2 ! ! A8 A(1,2,4) 108.7281 estimate D2E/DX2 ! ! A9 A(1,2,5) 112.8501 estimate D2E/DX2 ! ! A10 A(3,2,4) 108.2002 estimate D2E/DX2 ! ! A11 A(3,2,5) 108.5554 estimate D2E/DX2 ! ! A12 A(4,2,5) 108.1778 estimate D2E/DX2 ! ! A13 A(1,6,7) 113.9737 estimate D2E/DX2 ! ! A14 A(1,6,11) 110.0919 estimate D2E/DX2 ! ! A15 A(1,6,12) 106.2881 estimate D2E/DX2 ! ! A16 A(7,6,11) 110.3669 estimate D2E/DX2 ! ! A17 A(7,6,12) 109.8712 estimate D2E/DX2 ! ! A18 A(11,6,12) 105.8615 estimate D2E/DX2 ! ! A19 A(6,7,8) 110.7085 estimate D2E/DX2 ! ! A20 A(6,7,9) 110.0702 estimate D2E/DX2 ! ! A21 A(6,7,10) 111.798 estimate D2E/DX2 ! ! A22 A(8,7,9) 108.3597 estimate D2E/DX2 ! ! A23 A(8,7,10) 107.6392 estimate D2E/DX2 ! ! A24 A(9,7,10) 108.1486 estimate D2E/DX2 ! ! A25 A(1,13,14) 117.6282 estimate D2E/DX2 ! ! A26 A(1,13,16) 121.8915 estimate D2E/DX2 ! ! A27 A(14,13,16) 120.4737 estimate D2E/DX2 ! ! A28 A(13,14,15) 110.0135 estimate D2E/DX2 ! ! A29 A(1,17,18) 105.7383 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -179.6359 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -61.1966 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 58.8248 estimate D2E/DX2 ! ! D4 D(13,1,2,3) 57.2518 estimate D2E/DX2 ! ! D5 D(13,1,2,4) 175.6912 estimate D2E/DX2 ! ! D6 D(13,1,2,5) -64.2874 estimate D2E/DX2 ! ! D7 D(17,1,2,3) -59.9756 estimate D2E/DX2 ! ! D8 D(17,1,2,4) 58.4637 estimate D2E/DX2 ! ! D9 D(17,1,2,5) 178.4852 estimate D2E/DX2 ! ! D10 D(2,1,6,7) -179.0766 estimate D2E/DX2 ! ! D11 D(2,1,6,11) -54.4499 estimate D2E/DX2 ! ! D12 D(2,1,6,12) 59.7596 estimate D2E/DX2 ! ! D13 D(13,1,6,7) -56.9453 estimate D2E/DX2 ! ! D14 D(13,1,6,11) 67.6814 estimate D2E/DX2 ! ! D15 D(13,1,6,12) -178.1091 estimate D2E/DX2 ! ! D16 D(17,1,6,7) 61.1268 estimate D2E/DX2 ! ! D17 D(17,1,6,11) -174.2465 estimate D2E/DX2 ! ! D18 D(17,1,6,12) -60.037 estimate D2E/DX2 ! ! D19 D(2,1,13,14) -98.0472 estimate D2E/DX2 ! ! D20 D(2,1,13,16) 82.8844 estimate D2E/DX2 ! ! D21 D(6,1,13,14) 138.7222 estimate D2E/DX2 ! ! D22 D(6,1,13,16) -40.3462 estimate D2E/DX2 ! ! D23 D(17,1,13,14) 20.0 estimate D2E/DX2 ! ! D24 D(17,1,13,16) -159.0684 estimate D2E/DX2 ! ! D25 D(2,1,17,18) 113.2138 estimate D2E/DX2 ! ! D26 D(6,1,17,18) -125.4791 estimate D2E/DX2 ! ! D27 D(13,1,17,18) -5.1808 estimate D2E/DX2 ! ! D28 D(1,6,7,8) -174.7845 estimate D2E/DX2 ! ! D29 D(1,6,7,9) -55.0074 estimate D2E/DX2 ! ! D30 D(1,6,7,10) 65.2096 estimate D2E/DX2 ! ! D31 D(11,6,7,8) 60.7359 estimate D2E/DX2 ! ! D32 D(11,6,7,9) -179.487 estimate D2E/DX2 ! ! D33 D(11,6,7,10) -59.27 estimate D2E/DX2 ! ! D34 D(12,6,7,8) -55.6345 estimate D2E/DX2 ! ! D35 D(12,6,7,9) 64.1427 estimate D2E/DX2 ! ! D36 D(12,6,7,10) -175.6404 estimate D2E/DX2 ! ! D37 D(1,13,14,15) 1.7612 estimate D2E/DX2 ! ! D38 D(16,13,14,15) -179.1566 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 94 maximum allowed number of steps= 108. 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 1.542442 3 1 0 1.026929 0.000000 1.920448 4 1 0 -0.493444 0.911110 1.893727 5 1 0 -0.528775 -0.861558 1.968418 6 6 0 -1.442625 0.009167 -0.561982 7 6 0 -1.514667 -0.012910 -2.090505 8 1 0 -2.550521 0.087741 -2.430798 9 1 0 -0.933760 0.815335 -2.505556 10 1 0 -1.118682 -0.948507 -2.503368 11 1 0 -2.018435 -0.828214 -0.139213 12 1 0 -1.915827 0.921516 -0.179672 13 6 0 0.787143 -1.223837 -0.511864 14 8 0 2.072659 -1.033160 -0.877570 15 1 0 2.326784 -0.107227 -0.729047 16 8 0 0.278728 -2.318141 -0.603955 17 8 0 0.669974 1.159288 -0.456918 18 1 0 1.484008 0.840286 -0.893393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542442 0.000000 3 H 2.177775 1.094290 0.000000 4 H 2.158660 1.094080 1.772673 0.000000 5 H 2.212816 1.096969 1.778988 1.774593 0.000000 6 C 1.548249 2.551441 3.501605 2.782976 2.827757 7 C 2.581588 3.936076 4.748433 4.215545 4.262282 8 H 3.524434 4.722234 5.633754 4.859117 4.933734 9 H 2.795441 4.233553 4.909031 4.422301 4.795043 10 H 2.901373 4.303452 5.007340 4.814929 4.511366 11 H 2.186183 2.754629 3.768604 3.079560 2.581145 12 H 2.133511 2.735921 3.730886 2.514412 3.117300 13 C 1.542522 2.517448 2.733389 3.461903 2.831022 14 O 2.476583 3.349596 3.160677 4.247960 3.859606 15 H 2.440682 3.253472 2.953124 3.983672 3.999944 16 O 2.411686 3.171512 3.508019 4.154844 3.064441 17 O 1.414774 2.406295 2.668938 2.634514 3.376844 18 H 1.925230 2.973491 2.971986 3.418095 3.890698 6 7 8 9 10 6 C 0.000000 7 C 1.530379 0.000000 8 H 2.173955 1.094954 0.000000 9 H 2.164794 1.093486 1.774513 0.000000 10 H 2.188848 1.096631 1.768966 1.773511 0.000000 11 H 1.100680 2.173946 2.524570 3.078531 2.532440 12 H 1.096569 2.164571 2.483060 2.526948 3.087392 13 C 2.548465 3.042496 4.067253 3.330847 2.770210 14 O 3.680117 3.921866 5.004271 3.886622 3.582603 15 H 3.774904 4.076667 5.169340 3.825997 3.965754 16 O 2.895026 3.277222 4.138873 3.860685 2.726980 17 O 2.407673 2.969059 3.926321 2.624345 3.439483 18 H 3.060355 3.339622 4.382621 2.906079 3.544827 11 12 13 14 15 11 H 0.000000 12 H 1.753203 0.000000 13 C 2.857735 3.466834 0.000000 14 O 4.162238 4.496203 1.350056 0.000000 15 H 4.443945 4.399986 1.914283 0.971591 0.000000 16 O 2.777197 3.935920 1.210152 2.223563 3.016343 17 O 3.358368 2.611468 2.386636 2.636532 2.103125 18 H 3.952187 3.474892 2.211739 1.963812 1.278695 16 17 18 16 O 0.000000 17 O 3.502457 0.000000 18 H 3.392954 0.977202 0.000000 Stoichiometry C5H10O3 Framework group C1[X(C5H10O3)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.081488 0.589529 -0.019766 2 6 0 -0.406608 1.808786 -0.828655 3 1 0 -1.426850 2.073618 -0.534643 4 1 0 0.244400 2.660029 -0.608238 5 1 0 -0.389167 1.636068 -1.911801 6 6 0 1.527830 0.198626 -0.410104 7 6 0 2.066721 -1.020748 0.341417 8 1 0 3.119247 -1.193915 0.094180 9 1 0 1.988058 -0.861492 1.420379 10 1 0 1.511818 -1.932418 0.089345 11 1 0 1.596277 0.039715 -1.497100 12 1 0 2.151717 1.074482 -0.195383 13 6 0 -0.889350 -0.589628 -0.235262 14 8 0 -1.832091 -0.804614 0.706901 15 1 0 -1.767184 -0.129313 1.402419 16 8 0 -0.809976 -1.314886 -1.200751 17 8 0 0.057651 0.915210 1.356806 18 1 0 -0.633479 0.348158 1.751413 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3144829 1.8655169 1.5881682 Standard basis: 6-31G(d) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 264 primitive gaussians, 140 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 416.1871967729 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 2.18D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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) = -422.201046138 A.U. after 14 cycles NFock= 14 Conv=0.51D-08 -V/T= 2.0088 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.22448 -19.17593 -19.14425 -10.32888 -10.26976 Alpha occ. eigenvalues -- -10.19339 -10.19162 -10.17468 -1.13216 -1.05477 Alpha occ. eigenvalues -- -1.03178 -0.80236 -0.74091 -0.66913 -0.63946 Alpha occ. eigenvalues -- -0.61597 -0.57676 -0.48343 -0.47036 -0.44931 Alpha occ. eigenvalues -- -0.44347 -0.43599 -0.41839 -0.40884 -0.39529 Alpha occ. eigenvalues -- -0.38276 -0.35861 -0.35552 -0.34436 -0.33153 Alpha occ. eigenvalues -- -0.29283 -0.27349 Alpha virt. eigenvalues -- -0.00482 0.00350 0.10330 0.11974 0.12512 Alpha virt. eigenvalues -- 0.14785 0.15969 0.16332 0.17678 0.18697 Alpha virt. eigenvalues -- 0.20106 0.21080 0.22526 0.23123 0.25035 Alpha virt. eigenvalues -- 0.27820 0.34628 0.38252 0.48763 0.49863 Alpha virt. eigenvalues -- 0.52791 0.55244 0.56391 0.57743 0.61317 Alpha virt. eigenvalues -- 0.62055 0.62651 0.65934 0.66960 0.71372 Alpha virt. eigenvalues -- 0.73545 0.74473 0.78307 0.79818 0.81681 Alpha virt. eigenvalues -- 0.84196 0.87486 0.88466 0.90412 0.91015 Alpha virt. eigenvalues -- 0.91065 0.93323 0.94654 0.94811 0.96422 Alpha virt. eigenvalues -- 0.98266 1.01035 1.04847 1.06992 1.08202 Alpha virt. eigenvalues -- 1.09781 1.11738 1.21819 1.24273 1.30753 Alpha virt. eigenvalues -- 1.32590 1.34727 1.42830 1.44597 1.54570 Alpha virt. eigenvalues -- 1.58804 1.60907 1.63084 1.67776 1.72993 Alpha virt. eigenvalues -- 1.73799 1.77490 1.78789 1.82066 1.84683 Alpha virt. eigenvalues -- 1.87275 1.88961 1.93884 1.94549 1.96010 Alpha virt. eigenvalues -- 1.97231 2.02078 2.04481 2.08135 2.16321 Alpha virt. eigenvalues -- 2.18117 2.21469 2.25349 2.27318 2.31061 Alpha virt. eigenvalues -- 2.34725 2.37442 2.41586 2.44374 2.48254 Alpha virt. eigenvalues -- 2.56375 2.60711 2.61848 2.64701 2.72180 Alpha virt. eigenvalues -- 2.78071 2.83500 2.90780 2.99847 3.11218 Alpha virt. eigenvalues -- 3.74180 3.99625 4.14112 4.24871 4.30791 Alpha virt. eigenvalues -- 4.33911 4.45285 4.73060 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.967359 0.358459 -0.025849 -0.026132 -0.025750 0.357363 2 C 0.358459 5.166494 0.354727 0.369666 0.356108 -0.066568 3 H -0.025849 0.354727 0.574026 -0.027767 -0.025235 0.005562 4 H -0.026132 0.369666 -0.027767 0.542299 -0.026724 -0.005789 5 H -0.025750 0.356108 -0.025235 -0.026724 0.545218 0.000972 6 C 0.357363 -0.066568 0.005562 -0.005789 0.000972 5.058524 7 C -0.032917 0.004432 -0.000169 0.000000 -0.000062 0.363695 8 H 0.004127 -0.000107 0.000002 -0.000004 -0.000004 -0.026792 9 H -0.007560 0.000324 -0.000003 0.000003 -0.000009 -0.039359 10 H -0.007912 0.000077 0.000002 -0.000001 -0.000007 -0.032786 11 H -0.025587 0.000742 -0.000068 -0.000044 0.001358 0.358694 12 H -0.032169 -0.005892 -0.000054 0.004267 0.000031 0.365888 13 C 0.310988 -0.041088 -0.004821 0.004040 -0.000742 -0.041294 14 O -0.087937 -0.001352 0.001812 -0.000086 0.000130 0.002916 15 H 0.011976 -0.003334 0.001618 -0.000062 0.000063 0.001566 16 O -0.085037 0.000288 -0.000085 -0.000059 0.001941 0.003128 17 O 0.198531 -0.058858 0.002149 -0.000862 0.003522 -0.066444 18 H -0.058721 0.009689 -0.000270 -0.000326 -0.000358 0.003294 7 8 9 10 11 12 1 C -0.032917 0.004127 -0.007560 -0.007912 -0.025587 -0.032169 2 C 0.004432 -0.000107 0.000324 0.000077 0.000742 -0.005892 3 H -0.000169 0.000002 -0.000003 0.000002 -0.000068 -0.000054 4 H 0.000000 -0.000004 0.000003 -0.000001 -0.000044 0.004267 5 H -0.000062 -0.000004 -0.000009 -0.000007 0.001358 0.000031 6 C 0.363695 -0.026792 -0.039359 -0.032786 0.358694 0.365888 7 C 5.092562 0.373043 0.373782 0.375642 -0.032017 -0.036394 8 H 0.373043 0.561730 -0.028229 -0.027702 -0.002061 -0.003123 9 H 0.373782 -0.028229 0.565289 -0.030737 0.005232 -0.003480 10 H 0.375642 -0.027702 -0.030737 0.545364 -0.004189 0.004889 11 H -0.032017 -0.002061 0.005232 -0.004189 0.574455 -0.035778 12 H -0.036394 -0.003123 -0.003480 0.004889 -0.035778 0.593092 13 C -0.003319 0.000023 -0.000177 0.007298 -0.006170 0.005150 14 O -0.000027 0.000000 -0.000030 -0.000366 0.000062 -0.000059 15 H -0.000065 0.000001 -0.000238 -0.000023 -0.000073 -0.000023 16 O -0.004524 0.000043 0.000116 0.005053 0.005192 0.000195 17 O -0.003208 0.000135 0.011680 0.000046 0.003600 -0.001702 18 H 0.000830 0.000001 -0.000015 -0.000102 -0.000178 -0.000392 13 14 15 16 17 18 1 C 0.310988 -0.087937 0.011976 -0.085037 0.198531 -0.058721 2 C -0.041088 -0.001352 -0.003334 0.000288 -0.058858 0.009689 3 H -0.004821 0.001812 0.001618 -0.000085 0.002149 -0.000270 4 H 0.004040 -0.000086 -0.000062 -0.000059 -0.000862 -0.000326 5 H -0.000742 0.000130 0.000063 0.001941 0.003522 -0.000358 6 C -0.041294 0.002916 0.001566 0.003128 -0.066444 0.003294 7 C -0.003319 -0.000027 -0.000065 -0.004524 -0.003208 0.000830 8 H 0.000023 0.000000 0.000001 0.000043 0.000135 0.000001 9 H -0.000177 -0.000030 -0.000238 0.000116 0.011680 -0.000015 10 H 0.007298 -0.000366 -0.000023 0.005053 0.000046 -0.000102 11 H -0.006170 0.000062 -0.000073 0.005192 0.003600 -0.000178 12 H 0.005150 -0.000059 -0.000023 0.000195 -0.001702 -0.000392 13 C 4.466444 0.252664 -0.033515 0.544079 -0.022193 -0.008227 14 O 0.252664 8.246220 0.205338 -0.069737 -0.017273 0.021034 15 H -0.033515 0.205338 0.394154 0.004834 0.008099 0.019323 16 O 0.544079 -0.069737 0.004834 8.037244 0.002174 0.000235 17 O -0.022193 -0.017273 0.008099 0.002174 8.345636 0.216257 18 H -0.008227 0.021034 0.019323 0.000235 0.216257 0.440294 Mulliken charges: 1 1 C 0.206768 2 C -0.443807 3 H 0.144424 4 H 0.167581 5 H 0.169549 6 C -0.242568 7 C -0.471284 8 H 0.148917 9 H 0.153412 10 H 0.165454 11 H 0.156829 12 H 0.145554 13 C 0.570858 14 O -0.553310 15 H 0.390360 16 O -0.445080 17 O -0.621291 18 H 0.357632 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.206768 2 C 0.037748 6 C 0.059815 7 C -0.003500 13 C 0.570858 14 O -0.162949 16 O -0.445080 17 O -0.263659 Electronic spatial extent (au): = 945.2441 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0439 Y= 2.0042 Z= 1.6097 Tot= 2.5710 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.7447 YY= -52.4979 ZZ= -48.2194 XY= -3.9680 XZ= -5.0241 YZ= -4.5439 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7426 YY= -3.0105 ZZ= 1.2679 XY= -3.9680 XZ= -5.0241 YZ= -4.5439 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7441 YYY= 0.9410 ZZZ= 12.3674 XYY= 1.7957 XXY= 5.6111 XXZ= 5.2287 XZZ= -9.5979 YZZ= 0.3180 YYZ= 0.6288 XYZ= 0.0493 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -528.0397 YYYY= -400.1765 ZZZZ= -237.3847 XXXY= -3.4731 XXXZ= -11.8732 YYYX= 7.6194 YYYZ= 0.4281 ZZZX= -21.6563 ZZZY= -2.2282 XXYY= -160.1872 XXZZ= -123.2160 YYZZ= -120.2832 XXYZ= 6.1403 YYXZ= -3.4625 ZZXY= -2.3684 N-N= 4.161871967729D+02 E-N=-1.818760111895D+03 KE= 4.185331271965D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003866257 -0.010430563 0.002404227 2 6 -0.000205234 -0.001006525 0.000404072 3 1 0.000603045 0.000373951 0.001098648 4 1 0.000466815 0.000914660 -0.000276071 5 1 0.001169260 0.000097573 -0.003658643 6 6 -0.000808647 -0.004024237 0.001227902 7 6 0.000956865 -0.000253056 -0.000275519 8 1 0.000138041 0.000431395 -0.000003863 9 1 -0.000594360 0.001197622 -0.001270509 10 1 -0.000830311 0.000289874 0.001411681 11 1 0.005261705 0.000762031 -0.001065992 12 1 0.001019257 0.001508577 -0.000359374 13 6 -0.027347020 -0.018770705 0.002605358 14 8 0.010304480 -0.004588852 -0.003575239 15 1 0.015066314 -0.012488355 0.007990879 16 8 0.007644647 0.004249601 0.001855098 17 8 0.013110935 0.015114473 -0.003134085 18 1 -0.022089535 0.026622535 -0.005378571 ------------------------------------------------------------------- Cartesian Forces: Max 0.027347020 RMS 0.008183699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043266907 RMS 0.012215549 Search for a local minimum. Step number 1 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00364 0.00750 Eigenvalues --- 0.01496 0.02352 0.03314 0.04700 0.04754 Eigenvalues --- 0.05286 0.05476 0.05618 0.05713 0.06091 Eigenvalues --- 0.07304 0.08546 0.12374 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16532 0.17222 0.21908 0.24998 Eigenvalues --- 0.25000 0.27801 0.28297 0.28304 0.29388 Eigenvalues --- 0.33607 0.34020 0.34057 0.34064 0.34246 Eigenvalues --- 0.34322 0.34345 0.34413 0.43257 0.51932 Eigenvalues --- 0.53053 0.55009 0.99883 RFO step: Lambda=-6.20037683D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.803 Iteration 1 RMS(Cart)= 0.15361042 RMS(Int)= 0.01249546 Iteration 2 RMS(Cart)= 0.01550172 RMS(Int)= 0.00057894 Iteration 3 RMS(Cart)= 0.00015906 RMS(Int)= 0.00056106 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00056106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91479 -0.00243 0.00000 -0.00567 -0.00567 2.90913 R2 2.92577 -0.00467 0.00000 -0.01103 -0.01103 2.91474 R3 2.91495 0.02503 0.00000 0.05826 0.05826 2.97320 R4 2.67354 0.03269 0.00000 0.05308 0.05308 2.72662 R5 2.06791 0.00095 0.00000 0.00188 0.00188 2.06979 R6 2.06751 0.00046 0.00000 0.00092 0.00092 2.06843 R7 2.07297 -0.00207 0.00000 -0.00412 -0.00412 2.06885 R8 2.89200 0.00013 0.00000 0.00028 0.00028 2.89228 R9 2.07998 -0.00374 0.00000 -0.00755 -0.00755 2.07243 R10 2.07221 0.00069 0.00000 0.00138 0.00138 2.07360 R11 2.06916 -0.00009 0.00000 -0.00018 -0.00018 2.06899 R12 2.06639 0.00107 0.00000 0.00212 0.00212 2.06851 R13 2.07233 -0.00108 0.00000 -0.00215 -0.00215 2.07018 R14 2.55124 0.02054 0.00000 0.02695 0.02695 2.57819 R15 2.28686 -0.00719 0.00000 -0.00544 -0.00544 2.28141 R16 1.83604 -0.00675 0.00000 -0.00915 -0.00915 1.82690 R17 1.84664 -0.02468 0.00000 -0.03410 -0.03410 1.81255 A1 1.94226 0.01187 0.00000 0.00388 0.00178 1.94404 A2 1.90905 -0.01413 0.00000 -0.04802 -0.04947 1.85958 A3 1.89965 -0.00346 0.00000 -0.00811 -0.00888 1.89078 A4 1.93878 -0.00751 0.00000 -0.03375 -0.03366 1.90511 A5 1.89565 -0.01686 0.00000 -0.06594 -0.06554 1.83011 A6 1.87685 0.03086 0.00000 0.15788 0.15873 2.03558 A7 1.92350 0.00199 0.00000 0.00713 0.00713 1.93063 A8 1.89766 0.00004 0.00000 0.00062 0.00060 1.89827 A9 1.96961 -0.00467 0.00000 -0.01735 -0.01734 1.95226 A10 1.88845 -0.00062 0.00000 -0.00132 -0.00133 1.88712 A11 1.89465 0.00105 0.00000 0.00291 0.00293 1.89758 A12 1.88806 0.00235 0.00000 0.00855 0.00854 1.89660 A13 1.98922 0.00334 0.00000 0.00830 0.00832 1.99753 A14 1.92147 -0.00339 0.00000 -0.01470 -0.01470 1.90677 A15 1.85508 -0.00087 0.00000 -0.00264 -0.00264 1.85244 A16 1.92627 0.00036 0.00000 0.00308 0.00311 1.92937 A17 1.91761 -0.00134 0.00000 -0.00318 -0.00318 1.91444 A18 1.84763 0.00176 0.00000 0.00907 0.00904 1.85668 A19 1.93223 -0.00019 0.00000 -0.00152 -0.00153 1.93070 A20 1.92109 0.00177 0.00000 0.00703 0.00703 1.92812 A21 1.95124 -0.00164 0.00000 -0.00569 -0.00570 1.94555 A22 1.89123 -0.00100 0.00000 -0.00405 -0.00405 1.88719 A23 1.87866 0.00051 0.00000 0.00072 0.00071 1.87937 A24 1.88755 0.00052 0.00000 0.00347 0.00348 1.89103 A25 2.05300 0.04327 0.00000 0.11173 0.11031 2.16331 A26 2.12741 -0.01674 0.00000 -0.04273 -0.04418 2.08323 A27 2.10266 -0.02640 0.00000 -0.06755 -0.06896 2.03371 A28 1.92010 0.02487 0.00000 0.08995 0.08995 2.01005 A29 1.84548 0.03796 0.00000 0.13729 0.13729 1.98277 D1 -3.13524 0.00128 0.00000 0.00279 0.00304 -3.13220 D2 -1.06808 0.00172 0.00000 0.00573 0.00598 -1.06210 D3 1.02669 0.00173 0.00000 0.00589 0.00615 1.03284 D4 0.99923 0.01262 0.00000 0.07630 0.07580 1.07503 D5 3.06639 0.01305 0.00000 0.07924 0.07874 -3.13805 D6 -1.12203 0.01306 0.00000 0.07940 0.07891 -1.04312 D7 -1.04677 -0.01450 0.00000 -0.08158 -0.08134 -1.12811 D8 1.02038 -0.01406 0.00000 -0.07864 -0.07839 0.94199 D9 3.11515 -0.01405 0.00000 -0.07848 -0.07823 3.03693 D10 -3.12548 0.00195 0.00000 0.00750 0.00784 -3.11764 D11 -0.95033 0.00225 0.00000 0.00618 0.00649 -0.94384 D12 1.04300 0.00220 0.00000 0.00826 0.00859 1.05160 D13 -0.99388 -0.01313 0.00000 -0.07501 -0.07520 -1.06908 D14 1.18126 -0.01283 0.00000 -0.07633 -0.07654 1.10472 D15 -3.10859 -0.01288 0.00000 -0.07425 -0.07444 3.10015 D16 1.06686 0.00978 0.00000 0.05746 0.05734 1.12420 D17 -3.04117 0.01008 0.00000 0.05614 0.05599 -2.98518 D18 -1.04784 0.01003 0.00000 0.05822 0.05809 -0.98975 D19 -1.71125 0.01048 0.00000 0.11471 0.11562 -1.59563 D20 1.44661 0.00172 0.00000 0.01335 0.01402 1.46062 D21 2.42116 0.01028 0.00000 0.16572 0.16520 2.58636 D22 -0.70417 0.00152 0.00000 0.06436 0.06360 -0.64057 D23 0.34907 0.01614 0.00000 0.16835 0.16832 0.51739 D24 -2.77627 0.00739 0.00000 0.06699 0.06672 -2.70954 D25 1.97595 0.00704 0.00000 0.10822 0.10922 2.08517 D26 -2.19002 0.00921 0.00000 0.06822 0.06955 -2.12048 D27 -0.09042 0.00847 0.00000 0.08148 0.07916 -0.01127 D28 -3.05056 -0.00073 0.00000 -0.00434 -0.00434 -3.05490 D29 -0.96006 -0.00095 0.00000 -0.00582 -0.00582 -0.96588 D30 1.13812 -0.00016 0.00000 -0.00043 -0.00043 1.13770 D31 1.06004 0.00097 0.00000 0.00648 0.00648 1.06652 D32 -3.13264 0.00076 0.00000 0.00500 0.00500 -3.12764 D33 -1.03446 0.00154 0.00000 0.01040 0.01039 -1.02407 D34 -0.97101 -0.00059 0.00000 -0.00448 -0.00448 -0.97549 D35 1.11950 -0.00081 0.00000 -0.00596 -0.00596 1.11354 D36 -3.06550 -0.00002 0.00000 -0.00057 -0.00057 -3.06608 D37 0.03074 0.00838 0.00000 0.06954 0.07000 0.10074 D38 -3.12687 0.01709 0.00000 0.16960 0.16914 -2.95773 Item Value Threshold Converged? Maximum Force 0.043267 0.000450 NO RMS Force 0.012216 0.000300 NO Maximum Displacement 0.763438 0.001800 NO RMS Displacement 0.157748 0.001200 NO Predicted change in Energy=-3.864842D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008397 0.041535 -0.025210 2 6 0 0.027805 0.005432 1.513688 3 1 0 1.056597 0.044696 1.887443 4 1 0 -0.506033 0.882400 1.893187 5 1 0 -0.454597 -0.895492 1.906349 6 6 0 -1.433791 0.000518 -0.570602 7 6 0 -1.533724 -0.000083 -2.097864 8 1 0 -2.579729 0.058813 -2.415864 9 1 0 -1.001490 0.859839 -2.516707 10 1 0 -1.106311 -0.912762 -2.527323 11 1 0 -1.954642 -0.868349 -0.150486 12 1 0 -1.937645 0.888045 -0.167492 13 6 0 0.781498 -1.238930 -0.513226 14 8 0 2.120215 -1.267143 -0.774774 15 1 0 2.598881 -0.455988 -0.556798 16 8 0 0.195240 -2.291632 -0.588221 17 8 0 0.530720 1.315712 -0.455919 18 1 0 1.318095 1.244280 -0.998989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539444 0.000000 3 H 2.181049 1.095284 0.000000 4 H 2.156836 1.094566 1.773018 0.000000 5 H 2.196202 1.094787 1.779893 1.778684 0.000000 6 C 1.542414 2.545693 3.499424 2.776455 2.810149 7 C 2.583750 3.934681 4.753361 4.214667 4.242640 8 H 3.523339 4.716298 5.633961 4.852467 4.910031 9 H 2.810169 4.246592 4.929170 4.437697 4.789959 10 H 2.900659 4.296402 5.008498 4.808727 4.481348 11 H 2.167280 2.731861 3.748915 3.056172 2.545867 12 H 2.126946 2.732831 3.728200 2.509171 3.111470 13 C 1.573352 2.494969 2.736162 3.456675 2.738654 14 O 2.595045 3.351818 3.152714 4.316912 3.735800 15 H 2.690860 3.333205 2.933196 4.175428 3.947656 16 O 2.407397 3.118102 3.511307 4.089456 2.931616 17 O 1.442865 2.418493 2.717236 2.604019 3.382393 18 H 2.027351 3.084338 3.136698 3.438471 4.020206 6 7 8 9 10 6 C 0.000000 7 C 1.530529 0.000000 8 H 2.172916 1.094860 0.000000 9 H 2.170862 1.094609 1.772752 0.000000 10 H 2.184052 1.095491 1.768429 1.775730 0.000000 11 H 1.096683 2.173325 2.526321 3.081255 2.524082 12 H 1.097301 2.162929 2.480943 2.529030 3.082665 13 C 2.539101 3.066932 4.074557 3.405557 2.779712 14 O 3.778837 4.087453 5.151777 4.159739 3.688832 15 H 4.058452 4.434091 5.526224 4.305266 4.221381 16 O 2.812118 3.243383 4.070052 3.883683 2.712090 17 O 2.366895 2.947750 3.885367 2.608129 3.454951 18 H 3.050137 3.299824 4.313456 2.798524 3.586974 11 12 13 14 15 11 H 0.000000 12 H 1.756559 0.000000 13 C 2.784847 3.469480 0.000000 14 O 4.141645 4.634636 1.364319 0.000000 15 H 4.590175 4.747426 1.979338 0.966751 0.000000 16 O 2.615213 3.851825 1.207272 2.188586 3.024577 17 O 3.322715 2.521689 2.567561 3.049476 2.725140 18 H 3.986724 3.379073 2.586549 2.645924 2.174134 16 17 18 16 O 0.000000 17 O 3.625325 0.000000 18 H 3.732588 0.959160 0.000000 Stoichiometry C5H10O3 Framework group C1[X(C5H10O3)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.132455 0.581403 -0.036558 2 6 0 -0.350081 1.710402 -0.965218 3 1 0 -1.305819 2.115361 -0.615622 4 1 0 0.388078 2.518465 -0.950007 5 1 0 -0.470946 1.365595 -1.997235 6 6 0 1.484909 0.006888 -0.505429 7 6 0 2.014942 -1.145317 0.351313 8 1 0 3.013679 -1.445779 0.018198 9 1 0 2.082863 -0.842191 1.400918 10 1 0 1.364498 -2.024506 0.287679 11 1 0 1.402966 -0.300058 -1.555088 12 1 0 2.195795 0.842448 -0.481961 13 6 0 -0.959307 -0.549644 -0.101559 14 8 0 -2.020610 -0.634074 0.751595 15 1 0 -2.116060 0.108063 1.363747 16 8 0 -0.925553 -1.353924 -1.001281 17 8 0 0.401360 1.146772 1.263406 18 1 0 -0.134143 0.770013 1.964317 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3285868 1.7975127 1.5078878 Standard basis: 6-31G(d) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 264 primitive gaussians, 140 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 411.1535471377 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 2.65D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-13362/200968/Gau-11250.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997364 0.053930 -0.025859 0.041091 Ang= 8.32 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -422.211281017 A.U. after 15 cycles NFock= 15 Conv=0.35D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004302094 -0.002481633 -0.009604651 2 6 0.000827750 0.002365209 0.000043851 3 1 0.000218797 0.000277170 0.000752030 4 1 0.000434718 0.000330273 -0.000083554 5 1 0.000649471 -0.000207867 -0.002147415 6 6 -0.003747286 -0.005076678 0.003250314 7 6 0.001525856 -0.000144827 0.000300786 8 1 -0.000045711 0.000208725 0.000016931 9 1 -0.000621468 0.000675459 -0.000290916 10 1 -0.000603131 -0.000217291 0.000556995 11 1 0.001652331 -0.000189818 -0.001712180 12 1 0.001375787 0.000753867 -0.000272233 13 6 -0.008330871 -0.005977831 0.004587095 14 8 -0.000755834 0.005660733 -0.000910875 15 1 -0.002506965 0.007794401 0.003121835 16 8 -0.001911927 0.002327171 -0.001387125 17 8 0.002236207 -0.000554723 0.010300879 18 1 0.005300183 -0.005542340 -0.006521767 ------------------------------------------------------------------- Cartesian Forces: Max 0.010300879 RMS 0.003475250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028994078 RMS 0.005078429 Search for a local minimum. Step number 2 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.02D-02 DEPred=-3.86D-02 R= 2.65D-01 Trust test= 2.65D-01 RLast= 5.36D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00259 0.00364 0.00798 Eigenvalues --- 0.01551 0.02505 0.03299 0.04750 0.05370 Eigenvalues --- 0.05396 0.05497 0.05598 0.05702 0.06307 Eigenvalues --- 0.07797 0.08609 0.12415 0.15889 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16091 0.16729 0.18552 0.21923 0.24965 Eigenvalues --- 0.27642 0.27795 0.28292 0.29388 0.33586 Eigenvalues --- 0.34012 0.34056 0.34064 0.34246 0.34320 Eigenvalues --- 0.34345 0.34411 0.37480 0.43998 0.52495 Eigenvalues --- 0.53664 0.55431 0.99814 RFO step: Lambda=-2.39953625D-03 EMin= 2.29981335D-03 Quartic linear search produced a step of -0.38630. Iteration 1 RMS(Cart)= 0.08637591 RMS(Int)= 0.01805691 Iteration 2 RMS(Cart)= 0.03000119 RMS(Int)= 0.00097330 Iteration 3 RMS(Cart)= 0.00091377 RMS(Int)= 0.00070486 Iteration 4 RMS(Cart)= 0.00000088 RMS(Int)= 0.00070486 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90913 -0.00147 0.00219 -0.00675 -0.00456 2.90457 R2 2.91474 -0.00011 0.00426 -0.00717 -0.00291 2.91183 R3 2.97320 -0.01629 -0.02251 0.00147 -0.02104 2.95217 R4 2.72662 -0.00378 -0.02051 0.02881 0.00830 2.73492 R5 2.06979 0.00048 -0.00073 0.00204 0.00132 2.07110 R6 2.06843 0.00002 -0.00035 0.00063 0.00027 2.06870 R7 2.06885 -0.00089 0.00159 -0.00422 -0.00263 2.06622 R8 2.89228 -0.00061 -0.00011 -0.00109 -0.00120 2.89108 R9 2.07243 -0.00129 0.00292 -0.00715 -0.00423 2.06820 R10 2.07360 -0.00012 -0.00053 0.00066 0.00013 2.07373 R11 2.06899 0.00005 0.00007 -0.00002 0.00005 2.06904 R12 2.06851 0.00034 -0.00082 0.00195 0.00113 2.06964 R13 2.07018 -0.00027 0.00083 -0.00186 -0.00103 2.06915 R14 2.57819 -0.00390 -0.01041 0.01315 0.00274 2.58093 R15 2.28141 -0.00101 0.00210 -0.00421 -0.00211 2.27930 R16 1.82690 0.00600 0.00353 0.00101 0.00454 1.83144 R17 1.81255 0.00846 0.01317 -0.01211 0.00107 1.81362 A1 1.94404 -0.00265 -0.00069 0.01776 0.01791 1.96195 A2 1.85958 0.00258 0.01911 -0.02906 -0.00972 1.84986 A3 1.89078 -0.00104 0.00343 -0.01619 -0.01303 1.87775 A4 1.90511 0.00118 0.01300 -0.00634 0.00680 1.91192 A5 1.83011 0.00648 0.02532 -0.00058 0.02472 1.85483 A6 2.03558 -0.00678 -0.06132 0.03628 -0.02565 2.00993 A7 1.93063 0.00134 -0.00276 0.00915 0.00639 1.93702 A8 1.89827 0.00027 -0.00023 0.00208 0.00184 1.90011 A9 1.95226 -0.00299 0.00670 -0.02225 -0.01554 1.93672 A10 1.88712 -0.00055 0.00051 -0.00184 -0.00133 1.88579 A11 1.89758 0.00059 -0.00113 0.00272 0.00159 1.89917 A12 1.89660 0.00141 -0.00330 0.01079 0.00749 1.90409 A13 1.99753 0.00071 -0.00321 0.00532 0.00210 1.99963 A14 1.90677 -0.00019 0.00568 -0.00897 -0.00329 1.90348 A15 1.85244 -0.00083 0.00102 -0.00668 -0.00566 1.84678 A16 1.92937 -0.00059 -0.00120 -0.00046 -0.00167 1.92770 A17 1.91444 -0.00010 0.00123 -0.00329 -0.00207 1.91237 A18 1.85668 0.00102 -0.00349 0.01471 0.01123 1.86790 A19 1.93070 -0.00022 0.00059 -0.00296 -0.00238 1.92833 A20 1.92812 0.00054 -0.00272 0.00688 0.00416 1.93228 A21 1.94555 -0.00058 0.00220 -0.00498 -0.00279 1.94276 A22 1.88719 -0.00041 0.00156 -0.00515 -0.00359 1.88360 A23 1.87937 0.00014 -0.00027 -0.00020 -0.00048 1.87889 A24 1.89103 0.00053 -0.00135 0.00640 0.00504 1.89608 A25 2.16331 -0.02899 -0.04261 0.00168 -0.04454 2.11877 A26 2.08323 0.01195 0.01706 0.00512 0.01858 2.10181 A27 2.03371 0.01707 0.02664 0.00256 0.02558 2.05929 A28 2.01005 -0.01165 -0.03475 0.00955 -0.02520 1.98485 A29 1.98277 -0.00873 -0.05303 0.04891 -0.00412 1.97865 D1 -3.13220 -0.00153 -0.00117 0.00207 0.00082 -3.13138 D2 -1.06210 -0.00124 -0.00231 0.00652 0.00415 -1.05795 D3 1.03284 -0.00117 -0.00238 0.00744 0.00500 1.03784 D4 1.07503 -0.00306 -0.02928 0.01764 -0.01141 1.06363 D5 -3.13805 -0.00277 -0.03042 0.02209 -0.00808 3.13705 D6 -1.04312 -0.00270 -0.03048 0.02301 -0.00723 -1.05035 D7 -1.12811 0.00422 0.03142 0.00161 0.03285 -1.09526 D8 0.94199 0.00451 0.03028 0.00606 0.03617 0.97816 D9 3.03693 0.00458 0.03022 0.00698 0.03702 3.07395 D10 -3.11764 -0.00059 -0.00303 -0.02099 -0.02407 3.14148 D11 -0.94384 -0.00100 -0.00251 -0.02478 -0.02733 -0.97116 D12 1.05160 -0.00032 -0.00332 -0.01540 -0.01877 1.03283 D13 -1.06908 0.00173 0.02905 -0.05004 -0.02092 -1.09000 D14 1.10472 0.00133 0.02957 -0.05383 -0.02418 1.08054 D15 3.10015 0.00200 0.02876 -0.04445 -0.01562 3.08453 D16 1.12420 -0.00176 -0.02215 -0.01032 -0.03250 1.09170 D17 -2.98518 -0.00217 -0.02163 -0.01411 -0.03576 -3.02094 D18 -0.98975 -0.00149 -0.02244 -0.00473 -0.02720 -1.01695 D19 -1.59563 0.00040 -0.04466 -0.22325 -0.26822 -1.86385 D20 1.46062 0.00177 -0.00541 -0.08776 -0.09363 1.36699 D21 2.58636 0.00142 -0.06382 -0.22418 -0.28769 2.29867 D22 -0.64057 0.00279 -0.02457 -0.08870 -0.11310 -0.75367 D23 0.51739 -0.00338 -0.06502 -0.24286 -0.30767 0.20972 D24 -2.70954 -0.00201 -0.02578 -0.10737 -0.13308 -2.84262 D25 2.08517 0.00081 -0.04219 0.03670 -0.00569 2.07948 D26 -2.12048 0.00064 -0.02687 0.04912 0.02180 -2.09868 D27 -0.01127 0.00282 -0.03058 0.06269 0.03277 0.02150 D28 -3.05490 0.00014 0.00167 -0.00090 0.00077 -3.05413 D29 -0.96588 -0.00016 0.00225 -0.00480 -0.00256 -0.96843 D30 1.13770 0.00049 0.00017 0.00462 0.00478 1.14248 D31 1.06652 0.00032 -0.00250 0.00740 0.00490 1.07142 D32 -3.12764 0.00002 -0.00193 0.00350 0.00157 -3.12607 D33 -1.02407 0.00067 -0.00401 0.01292 0.00891 -1.01516 D34 -0.97549 -0.00051 0.00173 -0.00831 -0.00658 -0.98206 D35 1.11354 -0.00082 0.00230 -0.01221 -0.00991 1.10363 D36 -3.06608 -0.00017 0.00022 -0.00279 -0.00257 -3.06864 D37 0.10074 0.00036 -0.02704 0.08585 0.05876 0.15950 D38 -2.95773 -0.00083 -0.06534 -0.04623 -0.11151 -3.06924 Item Value Threshold Converged? Maximum Force 0.028994 0.000450 NO RMS Force 0.005078 0.000300 NO Maximum Displacement 0.603443 0.001800 NO RMS Displacement 0.111474 0.001200 NO Predicted change in Energy=-1.297677D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001211 0.019267 0.014211 2 6 0 -0.002640 0.005191 1.551176 3 1 0 1.019746 0.035135 1.944884 4 1 0 -0.531478 0.892834 1.912852 5 1 0 -0.501779 -0.889235 1.933766 6 6 0 -1.424794 -0.007493 -0.574849 7 6 0 -1.480999 0.005359 -2.103658 8 1 0 -2.517881 0.074710 -2.448395 9 1 0 -0.934427 0.865801 -2.504127 10 1 0 -1.051354 -0.909225 -2.525375 11 1 0 -1.958746 -0.877380 -0.179885 12 1 0 -1.928194 0.884518 -0.180994 13 6 0 0.771259 -1.264867 -0.427173 14 8 0 2.032990 -1.193437 -0.945103 15 1 0 2.433562 -0.313639 -0.876126 16 8 0 0.229278 -2.342134 -0.403428 17 8 0 0.590245 1.269801 -0.411107 18 1 0 1.385912 1.155681 -0.935475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537030 0.000000 3 H 2.184056 1.095982 0.000000 4 H 2.156186 1.094709 1.772842 0.000000 5 H 2.181888 1.093396 1.780344 1.782439 0.000000 6 C 1.540875 2.557864 3.510932 2.792357 2.814707 7 C 2.583667 3.942506 4.758708 4.221558 4.249701 8 H 3.521524 4.725234 5.640680 4.861646 4.919064 9 H 2.815944 4.249042 4.929756 4.435403 4.791892 10 H 2.900758 4.307462 5.016422 4.818251 4.492925 11 H 2.161849 2.757147 3.770775 3.090356 2.567181 12 H 2.121327 2.735213 3.732447 2.516958 3.106939 13 C 1.562220 2.475042 2.716322 3.439260 2.708461 14 O 2.555173 3.436846 3.299708 4.370003 3.847789 15 H 2.613742 3.453770 3.174684 4.245638 4.104027 16 O 2.409100 3.063364 3.433776 4.050792 2.847427 17 O 1.447256 2.408589 2.694357 2.607902 3.369330 18 H 2.029150 3.071666 3.112260 3.443608 3.997199 6 7 8 9 10 6 C 0.000000 7 C 1.529895 0.000000 8 H 2.170661 1.094887 0.000000 9 H 2.173756 1.095206 1.770948 0.000000 10 H 2.181084 1.094945 1.767697 1.779000 0.000000 11 H 1.094442 2.169878 2.522943 3.080585 2.515094 12 H 1.097369 2.160912 2.478836 2.526830 3.079365 13 C 2.534846 3.081679 4.086349 3.429701 2.801937 14 O 3.674210 3.889407 4.957672 3.934029 3.477243 15 H 3.882191 4.114898 5.209571 3.922349 3.901203 16 O 2.866337 3.365494 4.191647 4.007242 2.862849 17 O 2.391375 2.958648 3.903746 2.620797 3.451541 18 H 3.063183 3.302586 4.324006 2.815790 3.568177 11 12 13 14 15 11 H 0.000000 12 H 1.762163 0.000000 13 C 2.768434 3.459409 0.000000 14 O 4.076691 4.537923 1.365767 0.000000 15 H 4.482737 4.576430 1.967142 0.969155 0.000000 16 O 2.642523 3.887859 1.206156 2.205968 3.032673 17 O 3.340839 2.558111 2.541174 2.904170 2.474135 18 H 3.986350 3.409702 2.548573 2.436629 1.805546 16 17 18 16 O 0.000000 17 O 3.629935 0.000000 18 H 3.722309 0.959724 0.000000 Stoichiometry C5H10O3 Framework group C1[X(C5H10O3)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.138377 0.586765 -0.014520 2 6 0 -0.314576 1.813658 -0.822004 3 1 0 -1.259140 2.211861 -0.434178 4 1 0 0.445512 2.596420 -0.732916 5 1 0 -0.445509 1.560673 -1.877641 6 6 0 1.472701 0.008300 -0.523689 7 6 0 1.970291 -1.216371 0.246482 8 1 0 2.960515 -1.517373 -0.110773 9 1 0 2.050844 -0.994893 1.316031 10 1 0 1.296598 -2.069547 0.115584 11 1 0 1.378768 -0.222401 -1.589408 12 1 0 2.204523 0.821105 -0.434228 13 6 0 -0.991170 -0.479395 -0.181723 14 8 0 -1.848055 -0.774365 0.840070 15 1 0 -1.774203 -0.173270 1.596702 16 8 0 -1.070554 -1.131664 -1.193185 17 8 0 0.377431 1.021895 1.344916 18 1 0 -0.182224 0.582767 1.989139 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2682263 1.8098885 1.5688962 Standard basis: 6-31G(d) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 264 primitive gaussians, 140 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 412.2465913821 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 2.39D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-13362/200968/Gau-11250.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998600 -0.050420 -0.013614 0.008407 Ang= -6.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -422.212008628 A.U. after 14 cycles NFock= 14 Conv=0.28D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012408798 -0.001589812 -0.003608573 2 6 -0.002642076 0.003037571 0.000722776 3 1 -0.000250184 0.000098018 -0.000556528 4 1 0.000066319 -0.000114553 0.000520477 5 1 0.000142823 -0.000372506 -0.000463654 6 6 -0.001935347 -0.000728789 0.002854982 7 6 0.001208206 0.000321070 0.000363152 8 1 -0.000059823 -0.000142004 0.000038275 9 1 -0.000290778 -0.000133133 0.000038251 10 1 -0.000003170 -0.000570223 -0.000408676 11 1 0.000965952 -0.000759088 -0.000309297 12 1 0.000182686 0.000057078 -0.000011693 13 6 -0.010274412 0.000414460 -0.014843952 14 8 -0.000156920 0.001926488 0.003479457 15 1 -0.000471420 0.001412183 0.004099874 16 8 0.001908771 0.000611585 0.005638365 17 8 -0.002751586 -0.000753510 0.009311599 18 1 0.001952159 -0.002714835 -0.006864835 ------------------------------------------------------------------- Cartesian Forces: Max 0.014843952 RMS 0.003735699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009413328 RMS 0.002355430 Search for a local minimum. Step number 3 out of a maximum of 94 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= -7.28D-04 DEPred=-1.30D-03 R= 5.61D-01 TightC=F SS= 1.41D+00 RLast= 5.68D-01 DXNew= 5.0454D-01 1.7055D+00 Trust test= 5.61D-01 RLast= 5.68D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00176 0.00230 0.00232 0.00364 0.01479 Eigenvalues --- 0.01543 0.02547 0.03316 0.04764 0.05200 Eigenvalues --- 0.05430 0.05497 0.05608 0.05693 0.06416 Eigenvalues --- 0.07593 0.08603 0.12413 0.15627 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16033 Eigenvalues --- 0.16126 0.16555 0.16916 0.21989 0.24939 Eigenvalues --- 0.25594 0.27800 0.27981 0.28361 0.29392 Eigenvalues --- 0.33605 0.34020 0.34064 0.34085 0.34246 Eigenvalues --- 0.34340 0.34346 0.34423 0.42796 0.51665 Eigenvalues --- 0.53169 0.54837 0.99722 RFO step: Lambda=-8.53384813D-03 EMin= 1.75547356D-03 Quartic linear search produced a step of -0.39410. Iteration 1 RMS(Cart)= 0.10769464 RMS(Int)= 0.02762222 Iteration 2 RMS(Cart)= 0.04529678 RMS(Int)= 0.00269629 Iteration 3 RMS(Cart)= 0.00229954 RMS(Int)= 0.00205359 Iteration 4 RMS(Cart)= 0.00000565 RMS(Int)= 0.00205359 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00205359 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90457 0.00020 0.00180 -0.00246 -0.00066 2.90390 R2 2.91183 -0.00102 0.00115 -0.00211 -0.00096 2.91087 R3 2.95217 -0.00757 0.00829 -0.05862 -0.05033 2.90184 R4 2.73492 -0.00405 -0.00327 -0.01529 -0.01856 2.71636 R5 2.07110 -0.00043 -0.00052 -0.00011 -0.00063 2.07047 R6 2.06870 0.00005 -0.00011 0.00010 -0.00001 2.06869 R7 2.06622 0.00007 0.00104 -0.00126 -0.00023 2.06599 R8 2.89108 -0.00006 0.00047 -0.00146 -0.00099 2.89009 R9 2.06820 0.00002 0.00167 -0.00195 -0.00029 2.06791 R10 2.07373 -0.00004 -0.00005 -0.00039 -0.00044 2.07328 R11 2.06904 0.00003 -0.00002 0.00018 0.00016 2.06919 R12 2.06964 -0.00026 -0.00045 -0.00004 -0.00048 2.06916 R13 2.06915 0.00064 0.00041 0.00092 0.00133 2.07048 R14 2.58093 -0.00329 -0.00108 -0.01034 -0.01142 2.56951 R15 2.27930 -0.00129 0.00083 -0.00127 -0.00044 2.27886 R16 1.83144 0.00137 -0.00179 0.00963 0.00784 1.83927 R17 1.81362 0.00570 -0.00042 0.02018 0.01976 1.83337 A1 1.96195 -0.00264 -0.00706 -0.00512 -0.01229 1.94966 A2 1.84986 0.00283 0.00383 0.01447 0.01829 1.86815 A3 1.87775 -0.00048 0.00513 -0.00932 -0.00400 1.87375 A4 1.91192 -0.00109 -0.00268 0.00725 0.00478 1.91670 A5 1.85483 0.00247 -0.00974 0.05188 0.04222 1.89704 A6 2.00993 -0.00133 0.01011 -0.06137 -0.05112 1.95881 A7 1.93702 -0.00068 -0.00252 0.00098 -0.00155 1.93547 A8 1.90011 0.00107 -0.00073 0.00717 0.00646 1.90657 A9 1.93672 -0.00079 0.00613 -0.01461 -0.00849 1.92823 A10 1.88579 -0.00011 0.00053 -0.00077 -0.00024 1.88554 A11 1.89917 0.00048 -0.00063 0.00110 0.00044 1.89961 A12 1.90409 0.00005 -0.00295 0.00660 0.00366 1.90775 A13 1.99963 -0.00095 -0.00083 -0.00469 -0.00555 1.99409 A14 1.90348 -0.00023 0.00129 -0.00507 -0.00382 1.89966 A15 1.84678 0.00042 0.00223 -0.00127 0.00097 1.84775 A16 1.92770 0.00024 0.00066 -0.00460 -0.00399 1.92371 A17 1.91237 0.00038 0.00081 0.00329 0.00411 1.91649 A18 1.86790 0.00022 -0.00442 0.01394 0.00952 1.87743 A19 1.92833 -0.00019 0.00094 -0.00337 -0.00243 1.92589 A20 1.93228 0.00013 -0.00164 0.00323 0.00159 1.93387 A21 1.94276 0.00027 0.00110 0.00005 0.00114 1.94390 A22 1.88360 -0.00001 0.00141 -0.00278 -0.00137 1.88223 A23 1.87889 -0.00017 0.00019 -0.00227 -0.00208 1.87681 A24 1.89608 -0.00003 -0.00199 0.00504 0.00304 1.89912 A25 2.11877 -0.00941 0.01755 -0.10094 -0.09411 2.02466 A26 2.10181 0.00398 -0.00732 0.04825 0.03030 2.13211 A27 2.05929 0.00589 -0.01008 0.06942 0.04833 2.10762 A28 1.98485 -0.00494 0.00993 -0.07188 -0.06195 1.92290 A29 1.97865 -0.00354 0.00162 -0.05785 -0.05622 1.92242 D1 -3.13138 -0.00083 -0.00032 -0.00729 -0.00760 -3.13897 D2 -1.05795 -0.00071 -0.00163 -0.00316 -0.00478 -1.06274 D3 1.03784 -0.00044 -0.00197 0.00058 -0.00140 1.03644 D4 1.06363 0.00018 0.00449 -0.02247 -0.01805 1.04558 D5 3.13705 0.00030 0.00319 -0.01835 -0.01523 3.12182 D6 -1.05035 0.00057 0.00285 -0.01461 -0.01185 -1.06219 D7 -1.09526 0.00040 -0.01295 0.04729 0.03442 -1.06085 D8 0.97816 0.00052 -0.01425 0.05141 0.03723 1.01539 D9 3.07395 0.00079 -0.01459 0.05515 0.04062 3.11456 D10 3.14148 -0.00036 0.00948 -0.00973 -0.00026 3.14122 D11 -0.97116 -0.00091 0.01077 -0.02325 -0.01248 -0.98364 D12 1.03283 -0.00055 0.00740 -0.01014 -0.00275 1.03008 D13 -1.09000 0.00084 0.00824 0.00984 0.01799 -1.07201 D14 1.08054 0.00029 0.00953 -0.00368 0.00577 1.08631 D15 3.08453 0.00065 0.00616 0.00943 0.01549 3.10003 D16 1.09170 0.00014 0.01281 -0.02764 -0.01475 1.07696 D17 -3.02094 -0.00042 0.01409 -0.04116 -0.02696 -3.04791 D18 -1.01695 -0.00006 0.01072 -0.02805 -0.01724 -1.03419 D19 -1.86385 0.00365 0.10571 0.23388 0.33885 -1.52500 D20 1.36699 -0.00271 0.03690 0.00594 0.04375 1.41074 D21 2.29867 0.00573 0.11338 0.22743 0.33995 2.63862 D22 -0.75367 -0.00063 0.04457 -0.00051 0.04485 -0.70882 D23 0.20972 0.00424 0.12125 0.19634 0.31672 0.52644 D24 -2.84262 -0.00212 0.05245 -0.03160 0.02161 -2.82101 D25 2.07948 0.00409 0.00224 0.09278 0.09510 2.17458 D26 -2.09868 0.00208 -0.00859 0.10992 0.10170 -1.99698 D27 0.02150 0.00166 -0.01291 0.11834 0.10498 0.12648 D28 -3.05413 -0.00039 -0.00030 -0.00525 -0.00554 -3.05967 D29 -0.96843 -0.00044 0.00101 -0.00882 -0.00780 -0.97624 D30 1.14248 -0.00022 -0.00189 -0.00020 -0.00207 1.14041 D31 1.07142 0.00044 -0.00193 0.00870 0.00676 1.07818 D32 -3.12607 0.00038 -0.00062 0.00513 0.00450 -3.12157 D33 -1.01516 0.00060 -0.00351 0.01375 0.01023 -1.00492 D34 -0.98206 -0.00020 0.00259 -0.00760 -0.00501 -0.98707 D35 1.10363 -0.00026 0.00390 -0.01117 -0.00727 1.09636 D36 -3.06864 -0.00004 0.00101 -0.00255 -0.00154 -3.07018 D37 0.15950 -0.00043 -0.02316 -0.06883 -0.09248 0.06702 D38 -3.06924 0.00570 0.04395 0.15297 0.19742 -2.87183 Item Value Threshold Converged? Maximum Force 0.009413 0.000450 NO RMS Force 0.002355 0.000300 NO Maximum Displacement 0.908068 0.001800 NO RMS Displacement 0.141371 0.001200 NO Predicted change in Energy=-5.990475D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009319 0.011124 -0.044869 2 6 0 0.050161 -0.003754 1.491196 3 1 0 1.083659 0.008522 1.854750 4 1 0 -0.454415 0.889082 1.874109 5 1 0 -0.449759 -0.895562 1.878505 6 6 0 -1.436331 -0.002064 -0.576514 7 6 0 -1.544836 0.012358 -2.101963 8 1 0 -2.593483 0.085991 -2.408354 9 1 0 -1.011540 0.871649 -2.521643 10 1 0 -1.136603 -0.905166 -2.540075 11 1 0 -1.954927 -0.875107 -0.168681 12 1 0 -1.916880 0.892507 -0.161160 13 6 0 0.752764 -1.243061 -0.526884 14 8 0 2.097548 -1.115974 -0.682637 15 1 0 2.386650 -0.232038 -0.395598 16 8 0 0.228415 -2.328631 -0.555986 17 8 0 0.648838 1.222996 -0.479154 18 1 0 1.370908 1.018019 -1.093848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536680 0.000000 3 H 2.182377 1.095647 0.000000 4 H 2.160633 1.094703 1.772409 0.000000 5 H 2.175362 1.093275 1.780254 1.784656 0.000000 6 C 1.540365 2.546583 3.501644 2.786369 2.792630 7 C 2.578184 3.931293 4.750219 4.215069 4.227012 8 H 3.516567 4.712048 5.630403 4.853870 4.892459 9 H 2.813728 4.242218 4.928252 4.430951 4.774928 10 H 2.894612 4.297917 5.007882 4.813494 4.471654 11 H 2.158471 2.744964 3.756073 3.088186 2.541047 12 H 2.121462 2.720810 3.721365 2.506218 3.083807 13 C 1.535587 2.470259 2.710744 3.430464 2.711588 14 O 2.457193 3.186594 2.954792 4.131551 3.618950 15 H 2.415335 3.011857 2.611459 3.805276 3.695541 16 O 2.404931 3.102866 3.464877 4.089656 2.905227 17 O 1.437436 2.396999 2.666669 2.620402 3.354662 18 H 1.992014 3.077474 3.129828 3.486717 3.976368 6 7 8 9 10 6 C 0.000000 7 C 1.529371 0.000000 8 H 2.168500 1.094969 0.000000 9 H 2.174247 1.094951 1.769925 0.000000 10 H 2.181972 1.095649 1.766987 1.781306 0.000000 11 H 1.094291 2.166413 2.519444 3.078565 2.508798 12 H 1.097135 2.163284 2.481560 2.528232 3.082158 13 C 2.516877 3.055473 4.062472 3.400564 2.781514 14 O 3.706799 4.068732 5.140874 4.122987 3.735538 15 H 3.834162 4.292784 5.380897 4.157631 4.179138 16 O 2.860893 3.318839 4.150274 3.955134 2.797523 17 O 2.420367 2.985190 3.940461 2.655572 3.458940 18 H 3.031302 3.244875 4.279369 2.781382 3.475317 11 12 13 14 15 11 H 0.000000 12 H 1.768039 0.000000 13 C 2.755955 3.438227 0.000000 14 O 4.092031 4.519023 1.359726 0.000000 15 H 4.394806 4.454203 1.925873 0.973302 0.000000 16 O 2.651361 3.890232 1.205923 2.231644 3.013205 17 O 3.358276 2.606386 2.468707 2.758795 2.268060 18 H 3.937136 3.419826 2.411646 2.291512 1.755542 16 17 18 16 O 0.000000 17 O 3.577249 0.000000 18 H 3.576961 0.970180 0.000000 Stoichiometry C5H10O3 Framework group C1[X(C5H10O3)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.067380 0.551636 -0.069315 2 6 0 -0.557247 1.583801 -1.021083 3 1 0 -1.567948 1.854013 -0.695643 4 1 0 0.053606 2.492223 -1.019194 5 1 0 -0.608536 1.184828 -2.037666 6 6 0 1.491398 0.160907 -0.507750 7 6 0 2.169227 -0.865333 0.401290 8 1 0 3.202632 -1.033878 0.080941 9 1 0 2.192554 -0.511741 1.437314 10 1 0 1.652039 -1.830694 0.369017 11 1 0 1.455049 -0.210617 -1.536400 12 1 0 2.070159 1.092957 -0.512537 13 6 0 -0.841363 -0.686039 -0.088728 14 8 0 -1.876334 -0.679619 0.793116 15 1 0 -1.905673 0.168301 1.270072 16 8 0 -0.784751 -1.510245 -0.967209 17 8 0 0.135842 1.155698 1.233238 18 1 0 -0.318305 0.598097 1.884453 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3752776 1.8319229 1.5561198 Standard basis: 6-31G(d) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 264 primitive gaussians, 140 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 415.0785799287 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 2.35D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-13362/200968/Gau-11250.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994898 0.071722 0.018479 -0.068503 Ang= 11.58 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -422.216866935 A.U. after 14 cycles NFock= 14 Conv=0.36D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004096243 -0.000272079 -0.008236007 2 6 -0.000804268 -0.000023428 0.000813530 3 1 -0.000229951 -0.000118419 -0.000008522 4 1 -0.000089141 -0.000105474 -0.000346623 5 1 -0.000124025 0.000017635 0.000584923 6 6 -0.000086129 0.002566001 0.002242368 7 6 0.000000785 0.000090306 -0.000171183 8 1 0.000004919 0.000044847 -0.000240737 9 1 -0.000015778 0.000066707 -0.000258820 10 1 0.000073960 0.000170817 0.000077460 11 1 0.000488722 -0.000181623 0.000164312 12 1 -0.001224117 -0.000348678 -0.000317656 13 6 -0.001562756 -0.006128712 0.023332223 14 8 0.004618856 -0.000326627 -0.006214412 15 1 0.000226287 -0.001537270 0.002134253 16 8 0.001898729 0.001037942 -0.010184593 17 8 0.008828789 0.002163755 0.002295364 18 1 -0.007908640 0.002884299 -0.005665882 ------------------------------------------------------------------- Cartesian Forces: Max 0.023332223 RMS 0.004411910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006766605 RMS 0.002345604 Search for a local minimum. Step number 4 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -4.86D-03 DEPred=-5.99D-03 R= 8.11D-01 TightC=F SS= 1.41D+00 RLast= 6.69D-01 DXNew= 8.4853D-01 2.0084D+00 Trust test= 8.11D-01 RLast= 6.69D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00154 0.00230 0.00233 0.00364 0.00965 Eigenvalues --- 0.02249 0.03322 0.03844 0.04789 0.05134 Eigenvalues --- 0.05479 0.05500 0.05625 0.05666 0.06395 Eigenvalues --- 0.07837 0.08536 0.12319 0.15220 0.15989 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16107 Eigenvalues --- 0.16238 0.16471 0.18145 0.21811 0.22974 Eigenvalues --- 0.26523 0.27797 0.28326 0.29310 0.29753 Eigenvalues --- 0.33600 0.34022 0.34065 0.34082 0.34247 Eigenvalues --- 0.34345 0.34347 0.34421 0.43920 0.51943 Eigenvalues --- 0.53122 0.55703 0.99733 RFO step: Lambda=-7.76846392D-03 EMin= 1.54346980D-03 Quartic linear search produced a step of -0.06016. Iteration 1 RMS(Cart)= 0.11454960 RMS(Int)= 0.01589267 Iteration 2 RMS(Cart)= 0.01885715 RMS(Int)= 0.00039446 Iteration 3 RMS(Cart)= 0.00039360 RMS(Int)= 0.00015250 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00015250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90390 0.00101 0.00004 0.00289 0.00293 2.90683 R2 2.91087 0.00017 0.00006 0.00009 0.00015 2.91102 R3 2.90184 0.00533 0.00303 -0.03777 -0.03474 2.86710 R4 2.71636 0.00568 0.00112 -0.01340 -0.01228 2.70408 R5 2.07047 -0.00022 0.00004 -0.00149 -0.00145 2.06902 R6 2.06869 -0.00017 0.00000 -0.00041 -0.00041 2.06828 R7 2.06599 0.00025 0.00001 0.00092 0.00094 2.06693 R8 2.89009 0.00060 0.00006 0.00059 0.00065 2.89075 R9 2.06791 -0.00002 0.00002 0.00070 0.00072 2.06863 R10 2.07328 0.00013 0.00003 -0.00026 -0.00023 2.07305 R11 2.06919 0.00006 -0.00001 0.00029 0.00028 2.06947 R12 2.06916 0.00015 0.00003 -0.00053 -0.00050 2.06865 R13 2.07048 -0.00015 -0.00008 0.00145 0.00137 2.07185 R14 2.56951 0.00509 0.00069 -0.00677 -0.00609 2.56342 R15 2.27886 -0.00152 0.00003 -0.00110 -0.00107 2.27779 R16 1.83927 -0.00069 -0.00047 0.00657 0.00610 1.84537 R17 1.83337 -0.00291 -0.00119 0.01758 0.01639 1.84976 A1 1.94966 -0.00100 0.00074 -0.02144 -0.02081 1.92885 A2 1.86815 -0.00256 -0.00110 0.01495 0.01389 1.88205 A3 1.87375 0.00228 0.00024 0.00553 0.00587 1.87963 A4 1.91670 0.00316 -0.00029 0.01941 0.01931 1.93601 A5 1.89704 -0.00279 -0.00254 0.02913 0.02678 1.92383 A6 1.95881 0.00091 0.00308 -0.04968 -0.04666 1.91215 A7 1.93547 0.00008 0.00009 -0.00281 -0.00272 1.93275 A8 1.90657 -0.00062 -0.00039 0.00348 0.00309 1.90966 A9 1.92823 0.00082 0.00051 -0.00143 -0.00093 1.92730 A10 1.88554 0.00021 0.00001 0.00041 0.00043 1.88597 A11 1.89961 -0.00033 -0.00003 -0.00027 -0.00030 1.89931 A12 1.90775 -0.00018 -0.00022 0.00069 0.00047 1.90823 A13 1.99409 -0.00077 0.00033 -0.00868 -0.00839 1.98569 A14 1.89966 -0.00048 0.00023 -0.00706 -0.00690 1.89276 A15 1.84775 0.00137 -0.00006 0.01155 0.01151 1.85926 A16 1.92371 0.00067 0.00024 -0.00308 -0.00293 1.92079 A17 1.91649 -0.00051 -0.00025 0.00310 0.00288 1.91936 A18 1.87743 -0.00025 -0.00057 0.00550 0.00495 1.88238 A19 1.92589 0.00032 0.00015 -0.00037 -0.00022 1.92567 A20 1.93387 0.00026 -0.00010 0.00143 0.00134 1.93521 A21 1.94390 -0.00015 -0.00007 0.00130 0.00123 1.94513 A22 1.88223 -0.00026 0.00008 -0.00137 -0.00129 1.88094 A23 1.87681 -0.00006 0.00013 -0.00202 -0.00190 1.87491 A24 1.89912 -0.00013 -0.00018 0.00086 0.00068 1.89980 A25 2.02466 0.00254 0.00566 -0.07719 -0.07221 1.95245 A26 2.13211 0.00475 -0.00182 0.05085 0.04837 2.18047 A27 2.10762 -0.00596 -0.00291 0.04156 0.03796 2.14558 A28 1.92290 0.00015 0.00373 -0.06322 -0.05949 1.86341 A29 1.92242 0.00318 0.00338 -0.05040 -0.04701 1.87541 D1 -3.13897 0.00147 0.00046 -0.00127 -0.00084 -3.13981 D2 -1.06274 0.00138 0.00029 -0.00029 -0.00003 -1.06277 D3 1.03644 0.00127 0.00008 0.00189 0.00194 1.03838 D4 1.04558 -0.00018 0.00109 -0.02205 -0.02097 1.02461 D5 3.12182 -0.00026 0.00092 -0.02107 -0.02016 3.10165 D6 -1.06219 -0.00037 0.00071 -0.01889 -0.01819 -1.08038 D7 -1.06085 -0.00109 -0.00207 0.02540 0.02337 -1.03747 D8 1.01539 -0.00117 -0.00224 0.02638 0.02418 1.03957 D9 3.11456 -0.00128 -0.00244 0.02856 0.02616 3.14072 D10 3.14122 0.00053 0.00002 -0.00754 -0.00756 3.13366 D11 -0.98364 0.00049 0.00075 -0.02316 -0.02239 -1.00603 D12 1.03008 0.00067 0.00017 -0.01423 -0.01407 1.01601 D13 -1.07201 -0.00124 -0.00108 0.01024 0.00900 -1.06302 D14 1.08631 -0.00128 -0.00035 -0.00537 -0.00583 1.08048 D15 3.10003 -0.00110 -0.00093 0.00356 0.00249 3.10251 D16 1.07696 0.00009 0.00089 -0.02000 -0.01900 1.05796 D17 -3.04791 0.00005 0.00162 -0.03561 -0.03383 -3.08173 D18 -1.03419 0.00023 0.00104 -0.02669 -0.02551 -1.05970 D19 -1.52500 -0.00165 -0.02038 0.17770 0.15730 -1.36770 D20 1.41074 0.00481 -0.00263 0.26401 0.26155 1.67229 D21 2.63862 -0.00070 -0.02045 0.18329 0.16256 2.80118 D22 -0.70882 0.00576 -0.00270 0.26961 0.26680 -0.44202 D23 0.52644 0.00004 -0.01905 0.16595 0.14693 0.67337 D24 -2.82101 0.00650 -0.00130 0.25227 0.25117 -2.56983 D25 2.17458 0.00558 -0.00572 0.23482 0.22911 2.40369 D26 -1.99698 0.00412 -0.00612 0.22888 0.22298 -1.77400 D27 0.12648 0.00677 -0.00632 0.24115 0.23462 0.36110 D28 -3.05967 -0.00055 0.00033 -0.01248 -0.01214 -3.07181 D29 -0.97624 -0.00050 0.00047 -0.01351 -0.01303 -0.98927 D30 1.14041 -0.00059 0.00012 -0.01054 -0.01040 1.13000 D31 1.07818 0.00013 -0.00041 0.00556 0.00514 1.08333 D32 -3.12157 0.00017 -0.00027 0.00453 0.00424 -3.11732 D33 -1.00492 0.00008 -0.00062 0.00750 0.00687 -0.99805 D34 -0.98707 0.00034 0.00030 -0.00122 -0.00092 -0.98799 D35 1.09636 0.00038 0.00044 -0.00225 -0.00181 1.09455 D36 -3.07018 0.00029 0.00009 0.00072 0.00082 -3.06936 D37 0.06702 0.00605 0.00556 0.12248 0.12785 0.19486 D38 -2.87183 -0.00165 -0.01188 0.03602 0.02434 -2.84749 Item Value Threshold Converged? Maximum Force 0.006767 0.000450 NO RMS Force 0.002346 0.000300 NO Maximum Displacement 0.731625 0.001800 NO RMS Displacement 0.125003 0.001200 NO Predicted change in Energy=-5.727462D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032214 0.003683 -0.069544 2 6 0 0.083425 0.006299 1.467830 3 1 0 1.119701 0.008868 1.821222 4 1 0 -0.406453 0.908751 1.846643 5 1 0 -0.423756 -0.876217 1.868164 6 6 0 -1.427708 0.002642 -0.561064 7 6 0 -1.565427 0.011136 -2.084546 8 1 0 -2.620094 0.081589 -2.370893 9 1 0 -1.043294 0.869751 -2.518700 10 1 0 -1.165440 -0.908145 -2.528360 11 1 0 -1.933205 -0.873889 -0.143368 12 1 0 -1.900367 0.897240 -0.137130 13 6 0 0.768919 -1.229877 -0.556888 14 8 0 2.114614 -1.064188 -0.514950 15 1 0 2.282067 -0.246255 -0.008438 16 8 0 0.246286 -2.277250 -0.844548 17 8 0 0.708162 1.178149 -0.529225 18 1 0 1.259844 0.918601 -1.295013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538229 0.000000 3 H 2.181204 1.094879 0.000000 4 H 2.164104 1.094486 1.771887 0.000000 5 H 2.176429 1.093771 1.779842 1.785182 0.000000 6 C 1.540444 2.529812 3.487782 2.767860 2.771546 7 C 2.571526 3.916390 4.739720 4.195614 4.208886 8 H 3.512409 4.695794 5.618290 4.834460 4.869384 9 H 2.811611 4.231722 4.924895 4.411723 4.762017 10 H 2.882982 4.285488 4.998165 4.797689 4.458760 11 H 2.153707 2.727175 3.736189 3.077161 2.514896 12 H 2.130231 2.702795 3.707446 2.483398 3.057243 13 C 1.517204 2.469315 2.704246 3.425228 2.725514 14 O 2.382252 3.033659 2.756629 3.978114 3.486817 15 H 2.264517 2.660297 2.182623 3.464607 3.352606 16 O 2.418494 3.253953 3.618773 4.221277 3.125805 17 O 1.430938 2.398283 2.657289 2.638122 3.353973 18 H 1.961103 3.138401 3.249335 3.556212 4.007689 6 7 8 9 10 6 C 0.000000 7 C 1.529717 0.000000 8 H 2.168754 1.095117 0.000000 9 H 2.175314 1.094684 1.768996 0.000000 10 H 2.183706 1.096375 1.766462 1.782113 0.000000 11 H 1.094671 2.164879 2.519251 3.078056 2.505759 12 H 1.097010 2.165593 2.484550 2.531246 3.085047 13 C 2.518788 3.053363 4.061523 3.397243 2.780640 14 O 3.699771 4.142784 5.212945 4.210406 3.851874 15 H 3.758959 4.379461 5.451592 4.313340 4.321274 16 O 2.842627 3.171216 4.013725 3.790701 2.588947 17 O 2.438191 2.991681 3.958721 2.668467 3.443770 18 H 2.932677 3.070669 4.112423 2.608493 3.277216 11 12 13 14 15 11 H 0.000000 12 H 1.771445 0.000000 13 C 2.756665 3.438882 0.000000 14 O 4.069291 4.484420 1.356506 0.000000 15 H 4.263877 4.337844 1.886246 0.976528 0.000000 16 O 2.685378 3.896915 1.205356 2.251844 2.994732 17 O 3.366982 2.652748 2.408951 2.646958 2.185709 18 H 3.838602 3.365721 2.324175 2.295775 2.014225 16 17 18 16 O 0.000000 17 O 3.500363 0.000000 18 H 3.382850 0.978852 0.000000 Stoichiometry C5H10O3 Framework group C1[X(C5H10O3)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009717 0.542528 -0.065414 2 6 0 -0.685259 1.540547 -1.007281 3 1 0 -1.724370 1.702147 -0.702497 4 1 0 -0.165724 2.502940 -0.965053 5 1 0 -0.673016 1.167240 -2.035302 6 6 0 1.471686 0.320940 -0.497286 7 6 0 2.238266 -0.653789 0.398423 8 1 0 3.285738 -0.715293 0.084895 9 1 0 2.220649 -0.321568 1.441329 10 1 0 1.818657 -1.665097 0.341666 11 1 0 1.476841 -0.036665 -1.531886 12 1 0 1.955045 1.305559 -0.479379 13 6 0 -0.770967 -0.757704 -0.108276 14 8 0 -1.896913 -0.696073 0.645749 15 1 0 -2.020373 0.240913 0.891559 16 8 0 -0.501173 -1.702021 -0.807104 17 8 0 -0.038404 1.086784 1.257103 18 1 0 -0.262187 0.355172 1.867689 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4382849 1.8878975 1.5413954 Standard basis: 6-31G(d) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 264 primitive gaussians, 140 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 417.4706663810 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 2.31D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-13362/200968/Gau-11250.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998828 0.005484 0.014517 -0.045836 Ang= 5.55 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -422.220631273 A.U. after 13 cycles NFock= 13 Conv=0.93D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018600742 0.000974584 -0.000179365 2 6 0.000157587 0.001472932 -0.000759257 3 1 -0.000021268 0.000016188 0.001965136 4 1 -0.000047663 -0.000176968 -0.000032154 5 1 -0.000051083 0.000387280 0.000609019 6 6 0.001744358 0.000733008 -0.000711154 7 6 -0.001453123 -0.000973610 -0.001215934 8 1 0.000038579 0.000559327 -0.000325631 9 1 -0.000087153 0.000667401 -0.000471844 10 1 -0.000278586 0.001281744 0.000933799 11 1 -0.000354306 0.000155448 0.000034244 12 1 -0.000733142 -0.000489076 -0.000139775 13 6 -0.002771330 -0.008800403 0.012789760 14 8 0.007881364 -0.005660638 -0.001513069 15 1 0.003422711 0.000541017 -0.004532489 16 8 0.005488966 0.000493323 -0.005285922 17 8 0.014153404 0.001563292 -0.003549523 18 1 -0.008488573 0.007255150 0.002384159 ------------------------------------------------------------------- Cartesian Forces: Max 0.018600742 RMS 0.004613140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017264488 RMS 0.003884137 Search for a local minimum. Step number 5 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -3.76D-03 DEPred=-5.73D-03 R= 6.57D-01 TightC=F SS= 1.41D+00 RLast= 6.91D-01 DXNew= 1.4270D+00 2.0717D+00 Trust test= 6.57D-01 RLast= 6.91D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00230 0.00330 0.00365 0.01080 Eigenvalues --- 0.02506 0.03203 0.03574 0.04789 0.05136 Eigenvalues --- 0.05461 0.05511 0.05626 0.05657 0.06234 Eigenvalues --- 0.08178 0.08449 0.12264 0.15613 0.15965 Eigenvalues --- 0.16000 0.16000 0.16000 0.16015 0.16177 Eigenvalues --- 0.16287 0.16670 0.17052 0.22223 0.23615 Eigenvalues --- 0.25988 0.27816 0.28340 0.29329 0.29755 Eigenvalues --- 0.33599 0.34020 0.34064 0.34100 0.34246 Eigenvalues --- 0.34345 0.34346 0.34427 0.43081 0.51957 Eigenvalues --- 0.53117 0.55178 0.99671 RFO step: Lambda=-7.95900846D-03 EMin= 2.29158729D-03 Quartic linear search produced a step of -0.12744. Iteration 1 RMS(Cart)= 0.07419184 RMS(Int)= 0.00644479 Iteration 2 RMS(Cart)= 0.00679659 RMS(Int)= 0.00103898 Iteration 3 RMS(Cart)= 0.00006890 RMS(Int)= 0.00103638 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00103638 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90683 0.00179 -0.00037 0.00668 0.00631 2.91314 R2 2.91102 0.00167 -0.00002 0.00265 0.00263 2.91364 R3 2.86710 0.01726 0.00443 0.03618 0.04060 2.90770 R4 2.70408 0.01029 0.00156 0.02049 0.02205 2.72613 R5 2.06902 0.00062 0.00018 0.00039 0.00057 2.06960 R6 2.06828 -0.00014 0.00005 -0.00050 -0.00045 2.06783 R7 2.06693 -0.00007 -0.00012 0.00011 0.00000 2.06692 R8 2.89075 0.00124 -0.00008 0.00406 0.00398 2.89472 R9 2.06863 0.00005 -0.00009 -0.00040 -0.00049 2.06814 R10 2.07305 -0.00013 0.00003 -0.00015 -0.00012 2.07293 R11 2.06947 0.00009 -0.00004 0.00037 0.00034 2.06981 R12 2.06865 0.00067 0.00006 0.00142 0.00148 2.07013 R13 2.07185 -0.00156 -0.00017 -0.00273 -0.00291 2.06894 R14 2.56342 0.01040 0.00078 0.01628 0.01706 2.58048 R15 2.27779 -0.00154 0.00014 -0.00312 -0.00299 2.27480 R16 1.84537 -0.00132 -0.00078 -0.00010 -0.00087 1.84450 R17 1.84976 -0.00857 -0.00209 -0.00835 -0.01044 1.83932 A1 1.92885 0.00017 0.00265 -0.01929 -0.01668 1.91218 A2 1.88205 -0.00148 -0.00177 -0.00497 -0.00655 1.87550 A3 1.87963 -0.00127 -0.00075 -0.01143 -0.01231 1.86732 A4 1.93601 0.00167 -0.00246 0.02531 0.02273 1.95874 A5 1.92383 -0.00117 -0.00341 -0.00217 -0.00609 1.91773 A6 1.91215 0.00202 0.00595 0.01161 0.01747 1.92962 A7 1.93275 0.00272 0.00035 0.01249 0.01283 1.94558 A8 1.90966 -0.00065 -0.00039 -0.00232 -0.00272 1.90695 A9 1.92730 0.00050 0.00012 0.00030 0.00040 1.92770 A10 1.88597 -0.00092 -0.00005 -0.00337 -0.00343 1.88254 A11 1.89931 -0.00129 0.00004 -0.00349 -0.00347 1.89584 A12 1.90823 -0.00041 -0.00006 -0.00386 -0.00393 1.90430 A13 1.98569 0.00252 0.00107 0.00490 0.00598 1.99167 A14 1.89276 -0.00077 0.00088 -0.00619 -0.00530 1.88746 A15 1.85926 -0.00021 -0.00147 0.00884 0.00739 1.86665 A16 1.92079 -0.00027 0.00037 0.00180 0.00219 1.92298 A17 1.91936 -0.00147 -0.00037 -0.00844 -0.00884 1.91053 A18 1.88238 0.00011 -0.00063 -0.00102 -0.00165 1.88073 A19 1.92567 0.00047 0.00003 0.00222 0.00225 1.92792 A20 1.93521 0.00030 -0.00017 0.00270 0.00253 1.93774 A21 1.94513 -0.00055 -0.00016 -0.00184 -0.00200 1.94313 A22 1.88094 -0.00058 0.00016 -0.00516 -0.00500 1.87594 A23 1.87491 0.00024 0.00024 0.00108 0.00132 1.87623 A24 1.89980 0.00011 -0.00009 0.00081 0.00073 1.90052 A25 1.95245 0.01432 0.00920 0.02007 0.02432 1.97677 A26 2.18047 -0.00056 -0.00616 0.02743 0.01617 2.19664 A27 2.14558 -0.01328 -0.00484 -0.02912 -0.03882 2.10676 A28 1.86341 0.00713 0.00758 0.00858 0.01616 1.87957 A29 1.87541 0.00727 0.00599 0.02682 0.03281 1.90822 D1 -3.13981 0.00121 0.00011 0.01631 0.01642 -3.12340 D2 -1.06277 0.00133 0.00000 0.01835 0.01835 -1.04442 D3 1.03838 0.00071 -0.00025 0.01228 0.01202 1.05040 D4 1.02461 0.00000 0.00267 0.00007 0.00274 1.02735 D5 3.10165 0.00012 0.00257 0.00212 0.00467 3.10633 D6 -1.08038 -0.00050 0.00232 -0.00396 -0.00165 -1.08204 D7 -1.03747 -0.00091 -0.00298 -0.00483 -0.00778 -1.04526 D8 1.03957 -0.00079 -0.00308 -0.00279 -0.00585 1.03372 D9 3.14072 -0.00140 -0.00333 -0.00886 -0.01218 3.12854 D10 3.13366 -0.00136 0.00096 -0.04766 -0.04660 3.08707 D11 -1.00603 -0.00057 0.00285 -0.04657 -0.04364 -1.04967 D12 1.01601 -0.00092 0.00179 -0.04624 -0.04438 0.97162 D13 -1.06302 -0.00202 -0.00115 -0.05007 -0.05121 -1.11422 D14 1.08048 -0.00123 0.00074 -0.04898 -0.04825 1.03223 D15 3.10251 -0.00159 -0.00032 -0.04865 -0.04900 3.05352 D16 1.05796 0.00084 0.00242 -0.02002 -0.01765 1.04031 D17 -3.08173 0.00163 0.00431 -0.01893 -0.01469 -3.09642 D18 -1.05970 0.00127 0.00325 -0.01861 -0.01544 -1.07513 D19 -1.36770 -0.00274 -0.02005 -0.16367 -0.18438 -1.55208 D20 1.67229 0.00178 -0.03333 0.03326 0.00061 1.67290 D21 2.80118 -0.00301 -0.02072 -0.15211 -0.17333 2.62786 D22 -0.44202 0.00150 -0.03400 0.04482 0.01167 -0.43035 D23 0.67337 -0.00399 -0.01873 -0.17379 -0.19337 0.47999 D24 -2.56983 0.00053 -0.03201 0.02314 -0.00838 -2.57821 D25 2.40369 0.00374 -0.02920 0.25979 0.23054 2.63423 D26 -1.77400 0.00248 -0.02842 0.22797 0.19958 -1.57442 D27 0.36110 0.00513 -0.02990 0.26586 0.23598 0.59708 D28 -3.07181 0.00021 0.00155 -0.00372 -0.00216 -3.07397 D29 -0.98927 -0.00001 0.00166 -0.00699 -0.00532 -0.99459 D30 1.13000 -0.00004 0.00133 -0.00535 -0.00401 1.12600 D31 1.08333 -0.00035 -0.00066 -0.00047 -0.00113 1.08220 D32 -3.11732 -0.00058 -0.00054 -0.00374 -0.00428 -3.12161 D33 -0.99805 -0.00061 -0.00088 -0.00210 -0.00298 -1.00103 D34 -0.98799 0.00058 0.00012 0.00486 0.00496 -0.98302 D35 1.09455 0.00036 0.00023 0.00159 0.00181 1.09636 D36 -3.06936 0.00032 -0.00010 0.00323 0.00312 -3.06625 D37 0.19486 -0.00091 -0.01629 0.06639 0.04756 0.24242 D38 -2.84749 -0.00614 -0.00310 -0.12971 -0.13028 -2.97776 Item Value Threshold Converged? Maximum Force 0.017264 0.000450 NO RMS Force 0.003884 0.000300 NO Maximum Displacement 0.375811 0.001800 NO RMS Displacement 0.076028 0.001200 NO Predicted change in Energy=-5.199358D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037655 -0.023004 -0.043235 2 6 0 0.041789 0.014732 1.497865 3 1 0 1.062019 0.021415 1.895999 4 1 0 -0.457173 0.927305 1.837910 5 1 0 -0.485496 -0.853789 1.902799 6 6 0 -1.416258 -0.004752 -0.556125 7 6 0 -1.541047 0.036674 -2.082292 8 1 0 -2.592461 0.117232 -2.378449 9 1 0 -1.015158 0.903939 -2.496224 10 1 0 -1.138971 -0.873186 -2.539630 11 1 0 -1.928740 -0.886559 -0.159244 12 1 0 -1.896047 0.882944 -0.125905 13 6 0 0.791620 -1.292601 -0.475936 14 8 0 2.135101 -1.097950 -0.623738 15 1 0 2.358665 -0.243952 -0.207309 16 8 0 0.289326 -2.350329 -0.755194 17 8 0 0.732251 1.157659 -0.495657 18 1 0 1.152411 0.975110 -1.354441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541567 0.000000 3 H 2.193610 1.095183 0.000000 4 H 2.164867 1.094250 1.769734 0.000000 5 H 2.179664 1.093768 1.777872 1.782501 0.000000 6 C 1.541834 2.518959 3.486467 2.742258 2.762877 7 C 2.579460 3.914508 4.754260 4.163651 4.217589 8 H 3.520000 4.687812 5.624528 4.795139 4.869421 9 H 2.825738 4.226177 4.938131 4.369967 4.766712 10 H 2.887775 4.299297 5.031846 4.782204 4.490276 11 H 2.150789 2.727878 3.740733 3.073148 2.517151 12 H 2.137002 2.673131 3.685171 2.434932 3.020187 13 C 1.538691 2.483396 2.725037 3.441126 2.735317 14 O 2.427298 3.181386 2.958641 4.108680 3.648360 15 H 2.337269 2.888330 2.485078 3.672017 3.593564 16 O 2.446766 3.275830 3.640199 4.245508 3.147207 17 O 1.442608 2.399406 2.668298 2.629321 3.358783 18 H 1.989516 3.208030 3.388667 3.575493 4.078875 6 7 8 9 10 6 C 0.000000 7 C 1.531821 0.000000 8 H 2.172372 1.095294 0.000000 9 H 2.179583 1.095467 1.766540 0.000000 10 H 2.182971 1.094837 1.766223 1.781962 0.000000 11 H 1.094411 2.168127 2.524478 3.082529 2.508018 12 H 1.096946 2.160937 2.478964 2.528797 3.079485 13 C 2.557286 3.128688 4.130278 3.488667 2.856908 14 O 3.716424 4.114465 5.187054 4.175872 3.800094 15 H 3.798543 4.336135 5.418298 4.235501 4.250777 16 O 2.906954 3.287741 4.126562 3.914477 2.721433 17 O 2.443552 2.990302 3.959938 2.668348 3.435641 18 H 2.862778 2.943662 3.976005 2.450937 3.173531 11 12 13 14 15 11 H 0.000000 12 H 1.770119 0.000000 13 C 2.768668 3.475496 0.000000 14 O 4.095759 4.519063 1.365531 0.000000 15 H 4.335561 4.402169 1.904587 0.976067 0.000000 16 O 2.723527 3.952963 1.203775 2.234417 3.003192 17 O 3.372369 2.668358 2.451058 2.659355 2.166305 18 H 3.793125 3.287992 2.458547 2.407734 2.063267 16 17 18 16 O 0.000000 17 O 3.545352 0.000000 18 H 3.487486 0.973328 0.000000 Stoichiometry C5H10O3 Framework group C1[X(C5H10O3)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058163 0.544556 -0.067845 2 6 0 -0.495125 1.656010 -0.981614 3 1 0 -1.512335 1.942240 -0.693896 4 1 0 0.139972 2.542995 -0.896216 5 1 0 -0.507360 1.323362 -2.023499 6 6 0 1.497954 0.194733 -0.494316 7 6 0 2.177947 -0.850126 0.395826 8 1 0 3.216321 -1.002648 0.082479 9 1 0 2.194211 -0.524705 1.441715 10 1 0 1.669729 -1.817857 0.333535 11 1 0 1.471149 -0.153003 -1.531667 12 1 0 2.074604 1.127535 -0.468942 13 6 0 -0.891394 -0.660948 -0.180407 14 8 0 -1.917562 -0.625020 0.719796 15 1 0 -1.950715 0.275015 1.096020 16 8 0 -0.743702 -1.609516 -0.906684 17 8 0 0.057960 1.065732 1.277328 18 1 0 -0.054412 0.332155 1.907094 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3734559 1.8408579 1.5296491 Standard basis: 6-31G(d) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 264 primitive gaussians, 140 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 414.4011068273 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 2.34D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-13362/200968/Gau-11250.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998740 -0.016209 -0.005071 0.047230 Ang= -5.75 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -422.224958721 A.U. after 14 cycles NFock= 14 Conv=0.29D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008841841 0.001088612 0.005971243 2 6 0.001556989 0.003261614 -0.001216984 3 1 0.000383543 -0.000303330 -0.000147333 4 1 -0.000231708 0.000006253 0.000219187 5 1 -0.000207116 0.000135287 -0.000335932 6 6 0.002497397 -0.002228098 -0.003579272 7 6 -0.000941651 -0.001013186 0.000218508 8 1 0.000181543 0.000201419 -0.000024527 9 1 -0.000143906 0.000325394 -0.000274399 10 1 0.000382458 0.000082867 0.000038687 11 1 -0.000822685 -0.000292104 -0.000473562 12 1 0.000676035 -0.000581606 0.000695566 13 6 0.004518662 0.004021964 -0.013627231 14 8 0.000094677 -0.002681021 0.006511607 15 1 0.000462244 0.001250451 -0.002466216 16 8 -0.002055826 -0.000636479 0.004335053 17 8 0.009480974 -0.003619956 0.004577669 18 1 -0.006989788 0.000981919 -0.000422065 ------------------------------------------------------------------- Cartesian Forces: Max 0.013627231 RMS 0.003431590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005218785 RMS 0.001601953 Search for a local minimum. Step number 6 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -4.33D-03 DEPred=-5.20D-03 R= 8.32D-01 TightC=F SS= 1.41D+00 RLast= 5.41D-01 DXNew= 2.4000D+00 1.6237D+00 Trust test= 8.32D-01 RLast= 5.41D-01 DXMaxT set to 1.62D+00 ITU= 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00232 0.00358 0.00380 0.00919 Eigenvalues --- 0.02875 0.03354 0.04232 0.04781 0.05147 Eigenvalues --- 0.05453 0.05458 0.05611 0.05649 0.06391 Eigenvalues --- 0.08096 0.08505 0.12297 0.14905 0.15986 Eigenvalues --- 0.15992 0.16000 0.16000 0.16014 0.16174 Eigenvalues --- 0.16202 0.16915 0.17933 0.21828 0.22674 Eigenvalues --- 0.26225 0.27794 0.28133 0.28885 0.29394 Eigenvalues --- 0.33608 0.34020 0.34069 0.34100 0.34248 Eigenvalues --- 0.34344 0.34346 0.34420 0.43540 0.51245 Eigenvalues --- 0.53123 0.54865 0.99679 RFO step: Lambda=-5.00518487D-03 EMin= 2.28310665D-03 Quartic linear search produced a step of 0.10000. Iteration 1 RMS(Cart)= 0.04392128 RMS(Int)= 0.02114477 Iteration 2 RMS(Cart)= 0.02036486 RMS(Int)= 0.00114112 Iteration 3 RMS(Cart)= 0.00110495 RMS(Int)= 0.00019862 Iteration 4 RMS(Cart)= 0.00000223 RMS(Int)= 0.00019861 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019861 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91314 -0.00140 0.00063 -0.00295 -0.00232 2.91082 R2 2.91364 -0.00064 0.00026 -0.00055 -0.00029 2.91336 R3 2.90770 0.00134 0.00406 0.01350 0.01756 2.92526 R4 2.72613 -0.00226 0.00221 0.00520 0.00741 2.73354 R5 2.06960 0.00030 0.00006 0.00149 0.00155 2.07115 R6 2.06783 0.00018 -0.00004 0.00023 0.00018 2.06802 R7 2.06692 -0.00013 0.00000 -0.00092 -0.00092 2.06600 R8 2.89472 0.00008 0.00040 0.00172 0.00211 2.89684 R9 2.06814 0.00045 -0.00005 0.00012 0.00007 2.06821 R10 2.07293 -0.00050 -0.00001 -0.00146 -0.00147 2.07146 R11 2.06981 -0.00015 0.00003 -0.00024 -0.00021 2.06960 R12 2.07013 0.00029 0.00015 0.00185 0.00199 2.07213 R13 2.06894 0.00006 -0.00029 -0.00157 -0.00186 2.06708 R14 2.58048 -0.00009 0.00171 0.00739 0.00909 2.58957 R15 2.27480 0.00041 -0.00030 -0.00115 -0.00145 2.27335 R16 1.84450 0.00015 -0.00009 0.00221 0.00212 1.84662 R17 1.83932 -0.00283 -0.00104 -0.00788 -0.00892 1.83040 A1 1.91218 0.00247 -0.00167 0.01912 0.01749 1.92967 A2 1.87550 0.00141 -0.00065 0.00073 -0.00032 1.87518 A3 1.86732 -0.00294 -0.00123 -0.02571 -0.02724 1.84007 A4 1.95874 -0.00285 0.00227 0.00468 0.00694 1.96568 A5 1.91773 0.00222 -0.00061 0.02275 0.02231 1.94005 A6 1.92962 -0.00032 0.00175 -0.02321 -0.02173 1.90789 A7 1.94558 -0.00032 0.00128 0.00645 0.00772 1.95330 A8 1.90695 0.00042 -0.00027 0.00067 0.00038 1.90732 A9 1.92770 -0.00050 0.00004 -0.00671 -0.00667 1.92104 A10 1.88254 0.00018 -0.00034 0.00124 0.00088 1.88342 A11 1.89584 0.00031 -0.00035 -0.00042 -0.00075 1.89508 A12 1.90430 -0.00007 -0.00039 -0.00117 -0.00158 1.90272 A13 1.99167 0.00093 0.00060 0.00758 0.00818 1.99985 A14 1.88746 0.00038 -0.00053 0.00166 0.00114 1.88860 A15 1.86665 -0.00097 0.00074 -0.00341 -0.00267 1.86398 A16 1.92298 -0.00093 0.00022 -0.00546 -0.00525 1.91772 A17 1.91053 0.00051 -0.00088 0.00015 -0.00074 1.90979 A18 1.88073 0.00004 -0.00016 -0.00084 -0.00101 1.87972 A19 1.92792 0.00010 0.00023 0.00160 0.00183 1.92975 A20 1.93774 0.00022 0.00025 0.00275 0.00301 1.94075 A21 1.94313 -0.00015 -0.00020 -0.00231 -0.00250 1.94063 A22 1.87594 -0.00028 -0.00050 -0.00569 -0.00619 1.86975 A23 1.87623 0.00017 0.00013 0.00284 0.00297 1.87921 A24 1.90052 -0.00008 0.00007 0.00067 0.00075 1.90127 A25 1.97677 0.00341 0.00243 0.00177 0.00326 1.98003 A26 2.19664 -0.00425 0.00162 0.00385 0.00453 2.20117 A27 2.10676 0.00118 -0.00388 -0.00032 -0.00514 2.10162 A28 1.87957 0.00165 0.00162 0.00268 0.00430 1.88386 A29 1.90822 -0.00290 0.00328 -0.01161 -0.00833 1.89989 D1 -3.12340 -0.00137 0.00164 -0.01571 -0.01400 -3.13739 D2 -1.04442 -0.00107 0.00183 -0.00976 -0.00784 -1.05226 D3 1.05040 -0.00120 0.00120 -0.01493 -0.01364 1.03676 D4 1.02735 -0.00025 0.00027 -0.03323 -0.03294 0.99441 D5 3.10633 0.00005 0.00047 -0.02727 -0.02678 3.07954 D6 -1.08204 -0.00008 -0.00017 -0.03245 -0.03259 -1.11462 D7 -1.04526 0.00094 -0.00078 0.00709 0.00620 -1.03906 D8 1.03372 0.00123 -0.00059 0.01305 0.01236 1.04608 D9 3.12854 0.00110 -0.00122 0.00787 0.00655 3.13510 D10 3.08707 -0.00066 -0.00466 -0.03661 -0.04121 3.04586 D11 -1.04967 -0.00094 -0.00436 -0.03726 -0.04155 -1.09121 D12 0.97162 -0.00120 -0.00444 -0.03915 -0.04352 0.92811 D13 -1.11422 0.00095 -0.00512 -0.01996 -0.02510 -1.13932 D14 1.03223 0.00067 -0.00482 -0.02060 -0.02544 1.00679 D15 3.05352 0.00041 -0.00490 -0.02249 -0.02741 3.02611 D16 1.04031 0.00016 -0.00176 -0.03001 -0.03184 1.00847 D17 -3.09642 -0.00013 -0.00147 -0.03065 -0.03217 -3.12860 D18 -1.07513 -0.00038 -0.00154 -0.03254 -0.03415 -1.10928 D19 -1.55208 0.00398 -0.01844 0.04007 0.02158 -1.53050 D20 1.67290 -0.00088 0.00006 -0.03311 -0.03304 1.63986 D21 2.62786 0.00171 -0.01733 0.01308 -0.00428 2.62357 D22 -0.43035 -0.00315 0.00117 -0.06010 -0.05890 -0.48926 D23 0.47999 0.00110 -0.01934 -0.00273 -0.02208 0.45791 D24 -2.57821 -0.00376 -0.00084 -0.07591 -0.07670 -2.65492 D25 2.63423 0.00276 0.02305 0.27004 0.29343 2.92766 D26 -1.57442 0.00522 0.01996 0.29044 0.31038 -1.26403 D27 0.59708 0.00293 0.02360 0.29625 0.31953 0.91661 D28 -3.07397 0.00026 -0.00022 -0.00783 -0.00805 -3.08201 D29 -0.99459 0.00012 -0.00053 -0.01212 -0.01266 -1.00725 D30 1.12600 0.00006 -0.00040 -0.01095 -0.01135 1.11464 D31 1.08220 -0.00020 -0.00011 -0.01126 -0.01137 1.07083 D32 -3.12161 -0.00034 -0.00043 -0.01556 -0.01598 -3.13759 D33 -1.00103 -0.00039 -0.00030 -0.01438 -0.01468 -1.01570 D34 -0.98302 0.00000 0.00050 -0.00705 -0.00656 -0.98958 D35 1.09636 -0.00015 0.00018 -0.01135 -0.01117 1.08518 D36 -3.06625 -0.00020 0.00031 -0.01018 -0.00987 -3.07611 D37 0.24242 -0.00447 0.00476 -0.13741 -0.13277 0.10965 D38 -2.97776 -0.00019 -0.01303 -0.06822 -0.08112 -3.05889 Item Value Threshold Converged? Maximum Force 0.005219 0.000450 NO RMS Force 0.001602 0.000300 NO Maximum Displacement 0.346249 0.001800 NO RMS Displacement 0.056914 0.001200 NO Predicted change in Energy=-3.234296D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036465 -0.043562 -0.032417 2 6 0 0.047260 0.018917 1.506617 3 1 0 1.066419 0.004003 1.909501 4 1 0 -0.430496 0.947465 1.833945 5 1 0 -0.503359 -0.830125 1.920397 6 6 0 -1.409880 -0.014743 -0.565371 7 6 0 -1.525567 0.060390 -2.092091 8 1 0 -2.575133 0.138318 -2.395027 9 1 0 -1.009333 0.944047 -2.485809 10 1 0 -1.109107 -0.833905 -2.564649 11 1 0 -1.928167 -0.905232 -0.196281 12 1 0 -1.894385 0.861649 -0.119526 13 6 0 0.799633 -1.323932 -0.450120 14 8 0 2.150402 -1.134866 -0.582463 15 1 0 2.358523 -0.229112 -0.280481 16 8 0 0.309675 -2.398368 -0.679804 17 8 0 0.777355 1.119226 -0.469970 18 1 0 0.969184 1.030718 -1.415258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540340 0.000000 3 H 2.198662 1.096003 0.000000 4 H 2.164139 1.094347 1.771040 0.000000 5 H 2.173379 1.093283 1.777664 1.781182 0.000000 6 C 1.541682 2.533284 3.501057 2.764373 2.768694 7 C 2.587084 3.927621 4.768051 4.171312 4.235326 8 H 3.526393 4.702556 5.639849 4.810239 4.883954 9 H 2.843975 4.232224 4.950876 4.358364 4.776855 10 H 2.889493 4.317372 5.045099 4.793894 4.525768 11 H 2.151536 2.766989 3.772078 3.130068 2.552654 12 H 2.134286 2.669180 3.690375 2.442619 2.993048 13 C 1.547983 2.489605 2.720735 3.448104 2.749725 14 O 2.441767 3.180988 2.946512 4.103190 3.660550 15 H 2.342631 2.932095 2.553410 3.692392 3.659980 16 O 2.457410 3.269949 3.612277 4.249869 3.143478 17 O 1.446529 2.377102 2.643703 2.606997 3.339768 18 H 1.984008 3.226614 3.481037 3.538835 4.093618 6 7 8 9 10 6 C 0.000000 7 C 1.532940 0.000000 8 H 2.174600 1.095186 0.000000 9 H 2.183529 1.096522 1.763284 0.000000 10 H 2.181422 1.093852 1.767264 1.782494 0.000000 11 H 1.094449 2.165320 2.518341 3.083184 2.507013 12 H 1.096169 2.160800 2.482847 2.527727 3.077367 13 C 2.570838 3.165277 4.160515 3.544026 2.890441 14 O 3.732369 4.149742 5.218914 4.234209 3.826753 15 H 3.785232 4.295567 5.380267 4.193117 4.196148 16 O 2.941365 3.377597 4.207004 4.021589 2.830747 17 O 2.465560 3.009295 3.988382 2.699360 3.429451 18 H 2.734089 2.761055 3.783980 2.251249 3.019472 11 12 13 14 15 11 H 0.000000 12 H 1.768869 0.000000 13 C 2.771397 3.484795 0.000000 14 O 4.103242 4.534389 1.370342 0.000000 15 H 4.340500 4.393506 1.912471 0.977188 0.000000 16 O 2.733347 3.974858 1.203007 2.234769 3.010466 17 O 3.390160 2.706908 2.443340 2.641750 2.086628 18 H 3.691673 3.147624 2.550415 2.603569 2.192066 16 17 18 16 O 0.000000 17 O 3.554746 0.000000 18 H 3.568539 0.968607 0.000000 Stoichiometry C5H10O3 Framework group C1[X(C5H10O3)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.074266 0.534445 -0.083744 2 6 0 -0.485331 1.653745 -0.981891 3 1 0 -1.500308 1.944931 -0.688198 4 1 0 0.155300 2.537177 -0.899830 5 1 0 -0.505375 1.323763 -2.023994 6 6 0 1.503155 0.153771 -0.519803 7 6 0 2.199934 -0.860559 0.394275 8 1 0 3.227658 -1.037488 0.059744 9 1 0 2.254891 -0.492493 1.425714 10 1 0 1.678477 -1.822096 0.387839 11 1 0 1.456475 -0.236418 -1.541268 12 1 0 2.084975 1.082470 -0.544062 13 6 0 -0.909625 -0.658114 -0.161273 14 8 0 -1.924981 -0.587852 0.756307 15 1 0 -1.861643 0.275447 1.209738 16 8 0 -0.827945 -1.597377 -0.908494 17 8 0 0.064615 1.076240 1.257453 18 1 0 0.221650 0.356891 1.886799 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3789828 1.8092984 1.5157976 Standard basis: 6-31G(d) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 264 primitive gaussians, 140 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 413.3334660140 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 2.33D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-13362/200968/Gau-11250.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999926 0.004826 -0.008272 0.007519 Ang= 1.40 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -422.229004186 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000456590 0.001324140 0.004057428 2 6 -0.000761195 0.001486422 -0.000993247 3 1 -0.000249331 -0.000479947 -0.001660351 4 1 -0.000318235 0.000078317 -0.000078885 5 1 -0.000174457 -0.000224425 0.000249428 6 6 0.002794985 -0.000836595 -0.002004166 7 6 0.000216679 -0.000573456 0.001177849 8 1 0.000288343 -0.000041319 0.000225022 9 1 -0.000330440 0.000146902 -0.000658921 10 1 0.000632297 -0.000479040 -0.000664166 11 1 -0.000075003 -0.000364042 -0.000111490 12 1 -0.000115384 -0.000211002 0.000697853 13 6 0.012280117 0.005514909 -0.008385059 14 8 -0.006377281 -0.002068278 0.004965800 15 1 -0.001994763 0.001200802 -0.002294757 16 8 -0.005230026 -0.001060307 0.002449556 17 8 0.003795244 -0.003607589 0.006561816 18 1 -0.003924961 0.000194508 -0.003533710 ------------------------------------------------------------------- Cartesian Forces: Max 0.012280117 RMS 0.003064027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008629448 RMS 0.001860393 Search for a local minimum. Step number 7 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -4.05D-03 DEPred=-3.23D-03 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 5.82D-01 DXNew= 2.7308D+00 1.7455D+00 Trust test= 1.25D+00 RLast= 5.82D-01 DXMaxT set to 1.75D+00 ITU= 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00212 0.00232 0.00242 0.00368 0.00809 Eigenvalues --- 0.02386 0.03414 0.04563 0.04782 0.05028 Eigenvalues --- 0.05425 0.05462 0.05599 0.05672 0.06146 Eigenvalues --- 0.08560 0.08722 0.12387 0.14947 0.15936 Eigenvalues --- 0.15993 0.16000 0.16005 0.16069 0.16148 Eigenvalues --- 0.16395 0.17065 0.17297 0.21746 0.22583 Eigenvalues --- 0.26484 0.27808 0.28245 0.29370 0.29920 Eigenvalues --- 0.33601 0.34022 0.34073 0.34132 0.34249 Eigenvalues --- 0.34345 0.34408 0.34449 0.43452 0.51965 Eigenvalues --- 0.53138 0.59717 0.99977 RFO step: Lambda=-3.03332217D-03 EMin= 2.11944158D-03 Quartic linear search produced a step of 0.89472. Iteration 1 RMS(Cart)= 0.07615006 RMS(Int)= 0.04901907 Iteration 2 RMS(Cart)= 0.03732723 RMS(Int)= 0.01149040 Iteration 3 RMS(Cart)= 0.01099690 RMS(Int)= 0.00041493 Iteration 4 RMS(Cart)= 0.00034555 RMS(Int)= 0.00021643 Iteration 5 RMS(Cart)= 0.00000024 RMS(Int)= 0.00021643 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91082 -0.00245 -0.00207 -0.01167 -0.01375 2.89707 R2 2.91336 -0.00279 -0.00026 -0.01579 -0.01604 2.89731 R3 2.92526 -0.00274 0.01571 -0.01399 0.00172 2.92698 R4 2.73354 -0.00373 0.00663 -0.00490 0.00173 2.73527 R5 2.07115 -0.00084 0.00139 -0.00395 -0.00256 2.06858 R6 2.06802 0.00018 0.00016 0.00060 0.00076 2.06878 R7 2.06600 0.00036 -0.00082 0.00129 0.00047 2.06648 R8 2.89684 -0.00018 0.00189 -0.00035 0.00154 2.89837 R9 2.06821 0.00029 0.00006 -0.00018 -0.00011 2.06810 R10 2.07146 0.00017 -0.00131 0.00129 -0.00003 2.07143 R11 2.06960 -0.00034 -0.00018 -0.00135 -0.00154 2.06807 R12 2.07213 0.00020 0.00178 0.00123 0.00302 2.07514 R13 2.06708 0.00092 -0.00166 0.00356 0.00190 2.06898 R14 2.58957 -0.00863 0.00813 -0.02046 -0.01233 2.57724 R15 2.27335 0.00261 -0.00130 0.00265 0.00135 2.27470 R16 1.84662 -0.00002 0.00190 0.00089 0.00278 1.84940 R17 1.83040 0.00265 -0.00798 0.00837 0.00039 1.83079 A1 1.92967 0.00131 0.01565 0.00461 0.02033 1.95000 A2 1.87518 0.00167 -0.00029 0.00789 0.00724 1.88242 A3 1.84007 -0.00139 -0.02438 0.00191 -0.02308 1.81699 A4 1.96568 -0.00326 0.00621 -0.02911 -0.02283 1.94285 A5 1.94005 0.00142 0.01997 0.01139 0.03157 1.97162 A6 1.90789 0.00037 -0.01944 0.00532 -0.01423 1.89366 A7 1.95330 -0.00221 0.00691 -0.01971 -0.01283 1.94048 A8 1.90732 0.00020 0.00034 0.00275 0.00309 1.91041 A9 1.92104 0.00053 -0.00596 0.00320 -0.00279 1.91824 A10 1.88342 0.00103 0.00078 0.00826 0.00904 1.89246 A11 1.89508 0.00061 -0.00067 0.00197 0.00125 1.89633 A12 1.90272 -0.00010 -0.00141 0.00411 0.00269 1.90542 A13 1.99985 -0.00068 0.00732 -0.00596 0.00119 2.00104 A14 1.88860 0.00006 0.00102 -0.01470 -0.01377 1.87484 A15 1.86398 0.00018 -0.00239 0.01379 0.01128 1.87527 A16 1.91772 -0.00015 -0.00470 -0.00901 -0.01380 1.90392 A17 1.90979 0.00080 -0.00066 0.01484 0.01408 1.92387 A18 1.87972 -0.00019 -0.00090 0.00188 0.00110 1.88082 A19 1.92975 -0.00043 0.00164 -0.00528 -0.00363 1.92612 A20 1.94075 0.00089 0.00269 0.01051 0.01319 1.95394 A21 1.94063 0.00031 -0.00224 0.00286 0.00059 1.94122 A22 1.86975 -0.00034 -0.00554 -0.00574 -0.01125 1.85850 A23 1.87921 0.00005 0.00266 -0.00057 0.00209 1.88130 A24 1.90127 -0.00054 0.00067 -0.00242 -0.00179 1.89948 A25 1.98003 0.00022 0.00292 -0.01083 -0.00861 1.97142 A26 2.20117 -0.00554 0.00405 -0.01923 -0.01588 2.18530 A27 2.10162 0.00538 -0.00460 0.03000 0.02471 2.12633 A28 1.88386 -0.00305 0.00384 -0.03811 -0.03427 1.84959 A29 1.89989 -0.00317 -0.00745 -0.01822 -0.02567 1.87422 D1 -3.13739 -0.00139 -0.01252 -0.01480 -0.02708 3.11872 D2 -1.05226 -0.00137 -0.00701 -0.01508 -0.02186 -1.07412 D3 1.03676 -0.00106 -0.01221 -0.00637 -0.01835 1.01841 D4 0.99441 0.00072 -0.02947 0.01315 -0.01632 0.97809 D5 3.07954 0.00074 -0.02396 0.01287 -0.01110 3.06844 D6 -1.11462 0.00106 -0.02916 0.02158 -0.00759 -1.12222 D7 -1.03906 0.00019 0.00555 0.00244 0.00777 -1.03128 D8 1.04608 0.00021 0.01106 0.00216 0.01299 1.05906 D9 3.13510 0.00053 0.00586 0.01087 0.01650 -3.13159 D10 3.04586 0.00019 -0.03687 0.05865 0.02207 3.06793 D11 -1.09121 -0.00043 -0.03717 0.03170 -0.00514 -1.09635 D12 0.92811 -0.00053 -0.03894 0.03368 -0.00500 0.92311 D13 -1.13932 0.00104 -0.02246 0.05226 0.02980 -1.10952 D14 1.00679 0.00042 -0.02276 0.02531 0.00260 1.00939 D15 3.02611 0.00032 -0.02452 0.02728 0.00274 3.02885 D16 1.00847 0.00021 -0.02848 0.04642 0.01763 1.02610 D17 -3.12860 -0.00041 -0.02879 0.01947 -0.00958 -3.13818 D18 -1.10928 -0.00051 -0.03055 0.02144 -0.00944 -1.11872 D19 -1.53050 0.00116 0.01931 -0.07811 -0.05888 -1.58938 D20 1.63986 -0.00125 -0.02956 -0.07597 -0.10539 1.53447 D21 2.62357 0.00041 -0.00383 -0.07095 -0.07477 2.54880 D22 -0.48926 -0.00199 -0.05270 -0.06881 -0.12128 -0.61054 D23 0.45791 0.00059 -0.01976 -0.06909 -0.08910 0.36881 D24 -2.65492 -0.00181 -0.06863 -0.06695 -0.13562 -2.79053 D25 2.92766 0.00241 0.26254 0.17698 0.44009 -2.91544 D26 -1.26403 0.00391 0.27771 0.18982 0.46746 -0.79658 D27 0.91661 0.00101 0.28589 0.16434 0.44972 1.36632 D28 -3.08201 -0.00041 -0.00720 -0.04069 -0.04790 -3.12991 D29 -1.00725 -0.00054 -0.01133 -0.04454 -0.05589 -1.06314 D30 1.11464 -0.00039 -0.01016 -0.03836 -0.04852 1.06612 D31 1.07083 0.00012 -0.01017 -0.01027 -0.02046 1.05036 D32 -3.13759 -0.00001 -0.01430 -0.01411 -0.02846 3.11714 D33 -1.01570 0.00013 -0.01313 -0.00794 -0.02109 -1.03679 D34 -0.98958 -0.00004 -0.00587 -0.01609 -0.02191 -1.01150 D35 1.08518 -0.00017 -0.01000 -0.01994 -0.02991 1.05528 D36 -3.07611 -0.00003 -0.00883 -0.01376 -0.02254 -3.09865 D37 0.10965 -0.00350 -0.11879 -0.09005 -0.20918 -0.09953 D38 -3.05889 -0.00145 -0.07258 -0.09291 -0.16516 3.05914 Item Value Threshold Converged? Maximum Force 0.008629 0.000450 NO RMS Force 0.001860 0.000300 NO Maximum Displacement 0.475617 0.001800 NO RMS Displacement 0.102321 0.001200 NO Predicted change in Energy=-4.263860D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.044866 -0.050672 -0.002548 2 6 0 0.047637 0.010007 1.529314 3 1 0 1.066192 -0.050631 1.925698 4 1 0 -0.395797 0.955548 1.857636 5 1 0 -0.535902 -0.820638 1.935912 6 6 0 -1.378513 0.000831 -0.570017 7 6 0 -1.455495 0.046856 -2.101145 8 1 0 -2.498644 0.094049 -2.428660 9 1 0 -0.959788 0.937104 -2.510535 10 1 0 -1.004723 -0.845410 -2.547658 11 1 0 -1.906443 -0.888328 -0.211725 12 1 0 -1.872495 0.879374 -0.139088 13 6 0 0.773866 -1.349469 -0.427693 14 8 0 2.111566 -1.169095 -0.622687 15 1 0 2.270263 -0.207979 -0.528637 16 8 0 0.252023 -2.425713 -0.563042 17 8 0 0.853374 1.081547 -0.401906 18 1 0 0.717499 1.213508 -1.352024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533066 0.000000 3 H 2.182027 1.094647 0.000000 4 H 2.160313 1.094750 1.776075 0.000000 5 H 2.165125 1.093532 1.777560 1.783423 0.000000 6 C 1.533192 2.537947 3.493970 2.787600 2.768481 7 C 2.581608 3.929503 4.752250 4.197694 4.230370 8 H 3.518011 4.707034 5.629336 4.851441 4.872217 9 H 2.876635 4.265535 4.975980 4.404469 4.800024 10 H 2.865454 4.296615 4.993124 4.798006 4.508083 11 H 2.133782 2.767065 3.755912 3.156610 2.548590 12 H 2.135392 2.688172 3.710004 2.484622 2.997023 13 C 1.548890 2.491075 2.703865 3.450209 2.753504 14 O 2.430369 3.206429 2.972883 4.117400 3.698234 15 H 2.292141 3.036897 2.738304 3.762442 3.784695 16 O 2.449058 3.217524 3.535211 4.208597 3.072761 17 O 1.447443 2.350961 2.597087 2.584925 3.318703 18 H 1.967657 3.193625 3.530312 3.407036 4.064393 6 7 8 9 10 6 C 0.000000 7 C 1.533753 0.000000 8 H 2.172081 1.094373 0.000000 9 H 2.194891 1.098119 1.756565 0.000000 10 H 2.183325 1.094856 1.768769 1.783467 0.000000 11 H 1.094389 2.155883 2.496110 3.084296 2.504301 12 H 1.096155 2.171784 2.500188 2.541678 3.086928 13 C 2.544858 3.117726 4.098407 3.545730 2.812776 14 O 3.681325 4.048246 5.109903 4.175315 3.677165 15 H 3.654980 4.052036 5.142352 3.958834 3.899782 16 O 2.923493 3.375645 4.170839 4.070596 2.831160 17 O 2.485463 3.047765 4.039666 2.784733 3.430735 18 H 2.544678 2.577626 3.571541 2.057143 2.938491 11 12 13 14 15 11 H 0.000000 12 H 1.769520 0.000000 13 C 2.728251 3.471925 0.000000 14 O 4.048718 4.505867 1.363817 0.000000 15 H 4.243605 4.300759 1.884779 0.978660 0.000000 16 O 2.673192 3.951825 1.203720 2.245116 2.998804 17 O 3.396051 2.745962 2.432452 2.587891 1.920029 18 H 3.550080 2.879397 2.725145 2.855197 2.260458 16 17 18 16 O 0.000000 17 O 3.562086 0.000000 18 H 3.752744 0.968814 0.000000 Stoichiometry C5H10O3 Framework group C1[X(C5H10O3)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.065397 0.545126 -0.091601 2 6 0 -0.518836 1.646165 -0.984169 3 1 0 -1.539889 1.899994 -0.682054 4 1 0 0.099377 2.546176 -0.904986 5 1 0 -0.535013 1.312043 -2.025280 6 6 0 1.484176 0.157027 -0.524180 7 6 0 2.172475 -0.868079 0.385655 8 1 0 3.181091 -1.084694 0.020381 9 1 0 2.286278 -0.494854 1.412113 10 1 0 1.616571 -1.810939 0.412030 11 1 0 1.417606 -0.251436 -1.537300 12 1 0 2.076313 1.078181 -0.573235 13 6 0 -0.892841 -0.670455 -0.148197 14 8 0 -1.845268 -0.642804 0.827567 15 1 0 -1.624320 0.121096 1.398018 16 8 0 -0.844702 -1.554748 -0.963458 17 8 0 0.015327 1.107728 1.241089 18 1 0 0.556913 0.544320 1.813676 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3435234 1.8385790 1.5493874 Standard basis: 6-31G(d) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 264 primitive gaussians, 140 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 414.7085874757 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 2.25D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-13362/200968/Gau-11250.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 -0.000911 -0.009120 -0.004387 Ang= -1.16 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -422.232359097 A.U. after 14 cycles NFock= 14 Conv=0.61D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004349340 0.000364875 0.005412836 2 6 -0.003257238 -0.001955369 0.001394873 3 1 0.000007312 0.000012424 -0.000835999 4 1 -0.000011844 -0.000227574 -0.000282468 5 1 0.000256474 -0.000241403 0.001016607 6 6 0.000745435 0.000685993 -0.001511671 7 6 -0.000173974 0.000064863 0.001065279 8 1 -0.000077274 -0.000020008 -0.000084514 9 1 -0.000063903 0.000144635 -0.001177468 10 1 0.000207697 0.000323202 -0.000177464 11 1 0.000071441 0.000212014 0.000330392 12 1 -0.000922619 0.000123041 -0.000102233 13 6 0.014346663 0.005771532 -0.005312358 14 8 -0.008703235 -0.004237683 0.000753278 15 1 -0.000320694 0.001698472 0.001328581 16 8 -0.004168717 -0.002979760 0.002166980 17 8 -0.001744547 -0.001593714 -0.000869448 18 1 -0.000540317 0.001854459 -0.003115203 ------------------------------------------------------------------- Cartesian Forces: Max 0.014346663 RMS 0.003015231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009476298 RMS 0.001619126 Search for a local minimum. Step number 8 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -3.35D-03 DEPred=-4.26D-03 R= 7.87D-01 TightC=F SS= 1.41D+00 RLast= 8.77D-01 DXNew= 2.9356D+00 2.6323D+00 Trust test= 7.87D-01 RLast= 8.77D-01 DXMaxT set to 2.63D+00 ITU= 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00241 0.00360 0.00415 0.00892 Eigenvalues --- 0.02085 0.03413 0.04580 0.04778 0.04953 Eigenvalues --- 0.05383 0.05517 0.05602 0.05672 0.05962 Eigenvalues --- 0.08590 0.09083 0.12407 0.14660 0.15888 Eigenvalues --- 0.15998 0.16000 0.16007 0.16074 0.16217 Eigenvalues --- 0.16469 0.16778 0.17680 0.21969 0.22487 Eigenvalues --- 0.26038 0.27864 0.28233 0.29328 0.29768 Eigenvalues --- 0.33601 0.34023 0.34081 0.34122 0.34251 Eigenvalues --- 0.34349 0.34388 0.34445 0.43251 0.51965 Eigenvalues --- 0.53200 0.56701 0.99782 RFO step: Lambda=-1.15201745D-03 EMin= 2.29813952D-03 Quartic linear search produced a step of 0.07924. Iteration 1 RMS(Cart)= 0.03478837 RMS(Int)= 0.00087582 Iteration 2 RMS(Cart)= 0.00090692 RMS(Int)= 0.00015137 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00015137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89707 0.00119 -0.00109 0.00201 0.00092 2.89800 R2 2.89731 0.00087 -0.00127 0.00279 0.00151 2.89883 R3 2.92698 0.00061 0.00014 0.00638 0.00651 2.93349 R4 2.73527 0.00003 0.00014 0.00095 0.00109 2.73636 R5 2.06858 -0.00030 -0.00020 -0.00054 -0.00074 2.06784 R6 2.06878 -0.00028 0.00006 -0.00076 -0.00070 2.06808 R7 2.06648 0.00043 0.00004 0.00108 0.00112 2.06759 R8 2.89837 0.00039 0.00012 0.00134 0.00147 2.89984 R9 2.06810 -0.00009 -0.00001 -0.00038 -0.00039 2.06771 R10 2.07143 0.00047 0.00000 0.00131 0.00130 2.07274 R11 2.06807 0.00010 -0.00012 0.00010 -0.00002 2.06804 R12 2.07514 0.00052 0.00024 0.00221 0.00245 2.07759 R13 2.06898 -0.00011 0.00015 -0.00072 -0.00057 2.06841 R14 2.57724 -0.00948 -0.00098 -0.01868 -0.01966 2.55758 R15 2.27470 0.00422 0.00011 0.00515 0.00525 2.27996 R16 1.84940 0.00175 0.00022 0.00373 0.00395 1.85335 R17 1.83079 0.00338 0.00003 0.00443 0.00446 1.83525 A1 1.95000 -0.00033 0.00161 0.00362 0.00526 1.95526 A2 1.88242 -0.00055 0.00057 -0.00230 -0.00178 1.88064 A3 1.81699 0.00256 -0.00183 0.02546 0.02363 1.84062 A4 1.94285 0.00007 -0.00181 -0.01306 -0.01491 1.92794 A5 1.97162 -0.00228 0.00250 -0.01724 -0.01486 1.95676 A6 1.89366 0.00074 -0.00113 0.00646 0.00513 1.89879 A7 1.94048 -0.00142 -0.00102 -0.01036 -0.01138 1.92909 A8 1.91041 -0.00029 0.00024 -0.00318 -0.00296 1.90745 A9 1.91824 0.00164 -0.00022 0.01172 0.01150 1.92975 A10 1.89246 0.00056 0.00072 0.00167 0.00235 1.89481 A11 1.89633 -0.00018 0.00010 -0.00135 -0.00122 1.89511 A12 1.90542 -0.00031 0.00021 0.00155 0.00175 1.90716 A13 2.00104 0.00069 0.00009 0.00702 0.00708 2.00812 A14 1.87484 -0.00065 -0.00109 -0.00430 -0.00538 1.86946 A15 1.87527 0.00053 0.00089 0.00589 0.00676 1.88203 A16 1.90392 0.00012 -0.00109 -0.00163 -0.00272 1.90120 A17 1.92387 -0.00063 0.00112 -0.00222 -0.00117 1.92270 A18 1.88082 -0.00009 0.00009 -0.00551 -0.00541 1.87541 A19 1.92612 -0.00021 -0.00029 -0.00168 -0.00196 1.92416 A20 1.95394 0.00148 0.00105 0.01132 0.01236 1.96631 A21 1.94122 0.00003 0.00005 -0.00074 -0.00071 1.94051 A22 1.85850 -0.00058 -0.00089 -0.00450 -0.00539 1.85311 A23 1.88130 -0.00002 0.00017 -0.00039 -0.00022 1.88108 A24 1.89948 -0.00078 -0.00014 -0.00460 -0.00476 1.89472 A25 1.97142 0.00315 -0.00068 0.01804 0.01684 1.98825 A26 2.18530 -0.00503 -0.00126 -0.02750 -0.02926 2.15604 A27 2.12633 0.00186 0.00196 0.00861 0.01001 2.13634 A28 1.84959 -0.00146 -0.00272 -0.00608 -0.00880 1.84079 A29 1.87422 0.00191 -0.00203 0.01157 0.00954 1.88376 D1 3.11872 0.00050 -0.00215 0.03381 0.03159 -3.13287 D2 -1.07412 0.00011 -0.00173 0.02731 0.02554 -1.04858 D3 1.01841 0.00056 -0.00145 0.03446 0.03297 1.05137 D4 0.97809 0.00100 -0.00129 0.04941 0.04810 1.02619 D5 3.06844 0.00061 -0.00088 0.04291 0.04204 3.11048 D6 -1.12222 0.00105 -0.00060 0.05005 0.04947 -1.07275 D7 -1.03128 -0.00082 0.00062 0.03100 0.03164 -0.99964 D8 1.05906 -0.00121 0.00103 0.02451 0.02559 1.08465 D9 -3.13159 -0.00077 0.00131 0.03165 0.03301 -3.09858 D10 3.06793 0.00077 0.00175 -0.00171 0.00006 3.06798 D11 -1.09635 0.00090 -0.00041 -0.00238 -0.00278 -1.09913 D12 0.92311 0.00072 -0.00040 -0.00798 -0.00840 0.91471 D13 -1.10952 -0.00011 0.00236 -0.01122 -0.00892 -1.11844 D14 1.00939 0.00001 0.00021 -0.01189 -0.01176 0.99763 D15 3.02885 -0.00016 0.00022 -0.01750 -0.01737 3.01147 D16 1.02610 -0.00075 0.00140 -0.02514 -0.02365 1.00245 D17 -3.13818 -0.00063 -0.00076 -0.02581 -0.02649 3.11852 D18 -1.11872 -0.00080 -0.00075 -0.03141 -0.03210 -1.15082 D19 -1.58938 -0.00061 -0.00467 -0.01179 -0.01664 -1.60601 D20 1.53447 -0.00196 -0.00835 -0.06590 -0.07402 1.46044 D21 2.54880 0.00013 -0.00592 -0.00646 -0.01263 2.53617 D22 -0.61054 -0.00122 -0.00961 -0.06056 -0.07002 -0.68056 D23 0.36881 0.00245 -0.00706 0.01975 0.01251 0.38132 D24 -2.79053 0.00110 -0.01075 -0.03436 -0.04488 -2.83541 D25 -2.91544 0.00087 0.03487 0.03986 0.07488 -2.84056 D26 -0.79658 0.00087 0.03704 0.05129 0.08829 -0.70829 D27 1.36632 -0.00006 0.03564 0.02739 0.06292 1.42924 D28 -3.12991 -0.00050 -0.00380 -0.02381 -0.02760 3.12567 D29 -1.06314 -0.00042 -0.00443 -0.02331 -0.02774 -1.09088 D30 1.06612 -0.00036 -0.00384 -0.02174 -0.02558 1.04054 D31 1.05036 -0.00021 -0.00162 -0.02178 -0.02340 1.02696 D32 3.11714 -0.00013 -0.00226 -0.02128 -0.02354 3.09359 D33 -1.03679 -0.00006 -0.00167 -0.01972 -0.02138 -1.05818 D34 -1.01150 0.00020 -0.00174 -0.01278 -0.01452 -1.02601 D35 1.05528 0.00028 -0.00237 -0.01228 -0.01466 1.04062 D36 -3.09865 0.00035 -0.00179 -0.01072 -0.01250 -3.11115 D37 -0.09953 0.00024 -0.01658 -0.02785 -0.04500 -0.14453 D38 3.05914 0.00161 -0.01309 0.02461 0.01210 3.07124 Item Value Threshold Converged? Maximum Force 0.009476 0.000450 NO RMS Force 0.001619 0.000300 NO Maximum Displacement 0.146547 0.001800 NO RMS Displacement 0.034823 0.001200 NO Predicted change in Energy=-6.311976D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.052635 -0.044963 0.006708 2 6 0 0.047703 0.005675 1.539419 3 1 0 1.070438 -0.021749 1.927560 4 1 0 -0.425161 0.936015 1.868866 5 1 0 -0.504082 -0.845088 1.950320 6 6 0 -1.365880 0.004055 -0.575142 7 6 0 -1.438449 0.059575 -2.106948 8 1 0 -2.481946 0.075792 -2.436308 9 1 0 -0.972628 0.965490 -2.520517 10 1 0 -0.959325 -0.815309 -2.557578 11 1 0 -1.887706 -0.892575 -0.227308 12 1 0 -1.877321 0.871683 -0.140722 13 6 0 0.769869 -1.353437 -0.421338 14 8 0 2.098974 -1.207363 -0.630801 15 1 0 2.266642 -0.242183 -0.584048 16 8 0 0.219165 -2.425003 -0.485493 17 8 0 0.853857 1.085342 -0.414262 18 1 0 0.662703 1.254931 -1.351214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533555 0.000000 3 H 2.173967 1.094254 0.000000 4 H 2.158295 1.094380 1.776956 0.000000 5 H 2.174341 1.094123 1.776941 1.784710 0.000000 6 C 1.533994 2.543538 3.492825 2.779690 2.800303 7 C 2.588784 3.937962 4.751671 4.195473 4.260620 8 H 3.522358 4.712796 5.627814 4.848182 4.899231 9 H 2.908443 4.294810 4.993410 4.423490 4.846247 10 H 2.862352 4.298081 4.986595 4.790184 4.530924 11 H 2.130289 2.770196 3.761969 3.142725 2.580452 12 H 2.141660 2.697881 3.710160 2.480191 3.034064 13 C 1.552337 2.492644 2.716810 3.451770 2.739731 14 O 2.438256 3.223201 3.001462 4.148934 3.683656 15 H 2.299937 3.081271 2.790639 3.827628 3.803081 16 O 2.436100 3.168258 3.510430 4.153865 2.992056 17 O 1.448020 2.373274 2.599362 2.621232 3.340928 18 H 1.976325 3.208524 3.542106 3.413806 4.083086 6 7 8 9 10 6 C 0.000000 7 C 1.534529 0.000000 8 H 2.171333 1.094361 0.000000 9 H 2.205331 1.099414 1.754051 0.000000 10 H 2.183276 1.094554 1.768372 1.781234 0.000000 11 H 1.094183 2.154406 2.484056 3.090077 2.509585 12 H 1.096846 2.172135 2.503743 2.547684 3.087045 13 C 2.535322 3.116817 4.083760 3.580540 2.800574 14 O 3.670945 4.037017 5.088336 4.210350 3.635845 15 H 3.640869 4.017211 5.106962 3.962481 3.824939 16 O 2.901849 3.398519 4.166012 4.130028 2.876367 17 O 2.474327 3.028540 4.029322 2.790469 3.390267 18 H 2.506417 2.532755 3.529392 2.031096 2.893472 11 12 13 14 15 11 H 0.000000 12 H 1.766412 0.000000 13 C 2.704209 3.469512 0.000000 14 O 4.019392 4.513704 1.353415 0.000000 15 H 4.220057 4.313891 1.871280 0.980750 0.000000 16 O 2.617996 3.922022 1.206501 2.244424 2.994424 17 O 3.385745 2.753144 2.440235 2.617958 1.946051 18 H 3.518456 2.839699 2.771234 2.940197 2.324331 16 17 18 16 O 0.000000 17 O 3.567973 0.000000 18 H 3.806325 0.971175 0.000000 Stoichiometry C5H10O3 Framework group C1[X(C5H10O3)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.063082 0.552098 -0.083847 2 6 0 -0.532859 1.652649 -0.970094 3 1 0 -1.528304 1.935022 -0.614079 4 1 0 0.113312 2.535170 -0.934223 5 1 0 -0.617388 1.308801 -2.005336 6 6 0 1.466084 0.138136 -0.545752 7 6 0 2.169658 -0.887938 0.352543 8 1 0 3.153248 -1.138212 -0.056772 9 1 0 2.348300 -0.509031 1.369021 10 1 0 1.591281 -1.814542 0.422787 11 1 0 1.363317 -0.281525 -1.551018 12 1 0 2.074042 1.047239 -0.629353 13 6 0 -0.902195 -0.662945 -0.124584 14 8 0 -1.828648 -0.661063 0.862034 15 1 0 -1.570456 0.070599 1.461931 16 8 0 -0.889340 -1.495369 -0.997825 17 8 0 0.069669 1.097858 1.257371 18 1 0 0.676581 0.563073 1.794812 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3423573 1.8252446 1.5600270 Standard basis: 6-31G(d) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 264 primitive gaussians, 140 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 414.5910927727 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 2.30D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-13362/200968/Gau-11250.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999912 -0.005740 -0.010893 0.004867 Ang= -1.52 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -422.232882883 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002747126 -0.000227299 -0.002669885 2 6 -0.001292493 0.000054192 -0.000364351 3 1 0.000145259 0.000179655 0.000032959 4 1 0.000116451 0.000014613 0.000308964 5 1 0.000216051 0.000093563 -0.000561246 6 6 -0.001224038 0.000508185 0.000347831 7 6 0.000330530 0.000364440 0.000786700 8 1 -0.000114078 -0.000232670 0.000035438 9 1 -0.000047252 -0.000162926 -0.000093108 10 1 0.000056565 -0.000170109 -0.000398171 11 1 -0.000141338 0.000102030 -0.000005639 12 1 -0.000231741 0.000227918 -0.000235027 13 6 0.004701649 0.001156967 0.003341852 14 8 -0.004799571 0.000699069 -0.001779013 15 1 0.000418531 0.000721769 0.001148335 16 8 -0.001006223 -0.001562685 -0.000677990 17 8 0.000743323 -0.001931894 0.000876410 18 1 -0.000618751 0.000165181 -0.000094058 ------------------------------------------------------------------- Cartesian Forces: Max 0.004799571 RMS 0.001312303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004044626 RMS 0.000792620 Search for a local minimum. Step number 9 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 DE= -5.24D-04 DEPred=-6.31D-04 R= 8.30D-01 TightC=F SS= 1.41D+00 RLast= 2.35D-01 DXNew= 4.4269D+00 7.0596D-01 Trust test= 8.30D-01 RLast= 2.35D-01 DXMaxT set to 2.63D+00 ITU= 1 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00217 0.00245 0.00320 0.00382 0.00934 Eigenvalues --- 0.02785 0.03373 0.04724 0.04812 0.04985 Eigenvalues --- 0.05323 0.05528 0.05593 0.05666 0.06242 Eigenvalues --- 0.08599 0.09030 0.12428 0.15098 0.15814 Eigenvalues --- 0.15970 0.16000 0.16024 0.16078 0.16108 Eigenvalues --- 0.16412 0.16865 0.18090 0.22207 0.22883 Eigenvalues --- 0.26051 0.27781 0.28397 0.29333 0.30553 Eigenvalues --- 0.33603 0.34057 0.34083 0.34151 0.34250 Eigenvalues --- 0.34354 0.34415 0.34443 0.43636 0.50356 Eigenvalues --- 0.52285 0.53514 0.98778 RFO step: Lambda=-7.02140603D-04 EMin= 2.16944057D-03 Quartic linear search produced a step of -0.09838. Iteration 1 RMS(Cart)= 0.03713128 RMS(Int)= 0.00163344 Iteration 2 RMS(Cart)= 0.00179822 RMS(Int)= 0.00003284 Iteration 3 RMS(Cart)= 0.00000482 RMS(Int)= 0.00003253 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89800 -0.00057 -0.00009 0.00114 0.00105 2.89905 R2 2.89883 0.00113 -0.00015 0.00552 0.00537 2.90420 R3 2.93349 -0.00174 -0.00064 -0.00932 -0.00996 2.92353 R4 2.73636 -0.00154 -0.00011 -0.00113 -0.00123 2.73513 R5 2.06784 0.00015 0.00007 0.00023 0.00030 2.06814 R6 2.06808 0.00005 0.00007 -0.00042 -0.00035 2.06773 R7 2.06759 -0.00039 -0.00011 -0.00076 -0.00087 2.06672 R8 2.89984 -0.00036 -0.00014 0.00005 -0.00009 2.89975 R9 2.06771 -0.00001 0.00004 -0.00103 -0.00099 2.06672 R10 2.07274 0.00019 -0.00013 0.00115 0.00103 2.07376 R11 2.06804 0.00010 0.00000 0.00057 0.00057 2.06861 R12 2.07759 -0.00012 -0.00024 0.00105 0.00081 2.07840 R13 2.06841 0.00032 0.00006 0.00031 0.00037 2.06877 R14 2.55758 -0.00404 0.00193 -0.01564 -0.01370 2.54388 R15 2.27996 0.00188 -0.00052 0.00336 0.00284 2.28280 R16 1.85335 0.00084 -0.00039 0.00540 0.00501 1.85836 R17 1.83525 0.00024 -0.00044 0.00517 0.00473 1.83998 A1 1.95526 -0.00117 -0.00052 -0.00817 -0.00869 1.94658 A2 1.88064 0.00019 0.00018 -0.00027 -0.00008 1.88056 A3 1.84062 0.00042 -0.00232 0.01503 0.01271 1.85333 A4 1.92794 0.00098 0.00147 0.00372 0.00518 1.93312 A5 1.95676 0.00047 0.00146 -0.00267 -0.00117 1.95559 A6 1.89879 -0.00095 -0.00050 -0.00730 -0.00779 1.89100 A7 1.92909 -0.00001 0.00112 -0.00516 -0.00404 1.92505 A8 1.90745 0.00059 0.00029 0.00386 0.00416 1.91161 A9 1.92975 -0.00073 -0.00113 -0.00092 -0.00206 1.92769 A10 1.89481 -0.00025 -0.00023 -0.00098 -0.00120 1.89361 A11 1.89511 0.00027 0.00012 -0.00009 0.00002 1.89512 A12 1.90716 0.00013 -0.00017 0.00334 0.00316 1.91033 A13 2.00812 -0.00017 -0.00070 0.00256 0.00185 2.00997 A14 1.86946 0.00008 0.00053 -0.00537 -0.00484 1.86463 A15 1.88203 0.00029 -0.00066 0.00841 0.00774 1.88977 A16 1.90120 -0.00004 0.00027 -0.00277 -0.00251 1.89869 A17 1.92270 -0.00012 0.00011 -0.00271 -0.00261 1.92009 A18 1.87541 -0.00003 0.00053 -0.00030 0.00024 1.87565 A19 1.92416 -0.00023 0.00019 -0.00246 -0.00227 1.92189 A20 1.96631 0.00019 -0.00122 0.00902 0.00779 1.97410 A21 1.94051 0.00038 0.00007 0.00096 0.00102 1.94154 A22 1.85311 0.00005 0.00053 -0.00292 -0.00239 1.85072 A23 1.88108 -0.00017 0.00002 -0.00255 -0.00253 1.87855 A24 1.89472 -0.00025 0.00047 -0.00268 -0.00223 1.89249 A25 1.98825 -0.00256 -0.00166 -0.01555 -0.01732 1.97093 A26 2.15604 0.00135 0.00288 0.00174 0.00450 2.16055 A27 2.13634 0.00131 -0.00099 0.01565 0.01456 2.15090 A28 1.84079 0.00017 0.00087 -0.01344 -0.01258 1.82821 A29 1.88376 -0.00050 -0.00094 0.00157 0.00064 1.88439 D1 -3.13287 0.00013 -0.00311 0.02902 0.02594 -3.10693 D2 -1.04858 0.00018 -0.00251 0.02708 0.02458 -1.02400 D3 1.05137 0.00027 -0.00324 0.03310 0.02988 1.08125 D4 1.02619 -0.00049 -0.00473 0.02969 0.02496 1.05115 D5 3.11048 -0.00044 -0.00414 0.02774 0.02360 3.13409 D6 -1.07275 -0.00035 -0.00487 0.03377 0.02890 -1.04385 D7 -0.99964 0.00030 -0.00311 0.03081 0.02768 -0.97196 D8 1.08465 0.00036 -0.00252 0.02886 0.02632 1.11097 D9 -3.09858 0.00044 -0.00325 0.03489 0.03162 -3.06696 D10 3.06798 0.00009 -0.00001 0.02024 0.02025 3.08823 D11 -1.09913 -0.00001 0.00027 0.01441 0.01469 -1.08444 D12 0.91471 0.00014 0.00083 0.01552 0.01634 0.93105 D13 -1.11844 0.00022 0.00088 0.01700 0.01789 -1.10055 D14 0.99763 0.00013 0.00116 0.01117 0.01233 1.00997 D15 3.01147 0.00027 0.00171 0.01227 0.01398 3.02545 D16 1.00245 0.00003 0.00233 0.00845 0.01076 1.01322 D17 3.11852 -0.00007 0.00261 0.00261 0.00521 3.12373 D18 -1.15082 0.00008 0.00316 0.00372 0.00686 -1.14397 D19 -1.60601 -0.00122 0.00164 -0.10565 -0.10397 -1.70999 D20 1.46044 0.00019 0.00728 -0.07806 -0.07082 1.38962 D21 2.53617 -0.00051 0.00124 -0.09769 -0.09640 2.43977 D22 -0.68056 0.00090 0.00689 -0.07011 -0.06325 -0.74381 D23 0.38132 -0.00111 -0.00123 -0.09188 -0.09308 0.28825 D24 -2.83541 0.00030 0.00441 -0.06429 -0.05993 -2.89533 D25 -2.84056 0.00060 -0.00737 0.12469 0.11729 -2.72326 D26 -0.70829 -0.00027 -0.00869 0.12295 0.11426 -0.59402 D27 1.42924 0.00062 -0.00619 0.12079 0.11463 1.54387 D28 3.12567 -0.00016 0.00272 -0.02457 -0.02185 3.10382 D29 -1.09088 -0.00013 0.00273 -0.02410 -0.02137 -1.11225 D30 1.04054 -0.00004 0.00252 -0.02039 -0.01787 1.02267 D31 1.02696 -0.00012 0.00230 -0.01730 -0.01499 1.01197 D32 3.09359 -0.00009 0.00232 -0.01683 -0.01452 3.07908 D33 -1.05818 0.00000 0.00210 -0.01312 -0.01101 -1.06919 D34 -1.02601 0.00001 0.00143 -0.01372 -0.01230 -1.03831 D35 1.04062 0.00005 0.00144 -0.01325 -0.01182 1.02880 D36 -3.11115 0.00014 0.00123 -0.00954 -0.00831 -3.11946 D37 -0.14453 0.00171 0.00443 0.09407 0.09863 -0.04591 D38 3.07124 0.00032 -0.00119 0.06748 0.06616 3.13740 Item Value Threshold Converged? Maximum Force 0.004045 0.000450 NO RMS Force 0.000793 0.000300 NO Maximum Displacement 0.160325 0.001800 NO RMS Displacement 0.036993 0.001200 NO Predicted change in Energy=-4.044012D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.065129 -0.052085 0.013379 2 6 0 0.040106 -0.006097 1.546595 3 1 0 1.059833 -0.022860 1.943602 4 1 0 -0.445864 0.916928 1.876928 5 1 0 -0.503533 -0.866993 1.945854 6 6 0 -1.352279 0.019679 -0.576251 7 6 0 -1.420437 0.053801 -2.108837 8 1 0 -2.464019 0.065662 -2.439113 9 1 0 -0.954481 0.951082 -2.541759 10 1 0 -0.944011 -0.829192 -2.546805 11 1 0 -1.888892 -0.863951 -0.219414 12 1 0 -1.854661 0.901240 -0.158249 13 6 0 0.768402 -1.364159 -0.407668 14 8 0 2.066919 -1.187631 -0.715641 15 1 0 2.216219 -0.219799 -0.625707 16 8 0 0.226631 -2.443826 -0.416659 17 8 0 0.886855 1.061506 -0.410359 18 1 0 0.627572 1.297584 -1.318702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534110 0.000000 3 H 2.171647 1.094412 0.000000 4 H 2.161693 1.094195 1.776167 0.000000 5 H 2.172996 1.093661 1.776704 1.786183 0.000000 6 C 1.536835 2.538874 3.488518 2.764911 2.804919 7 C 2.592666 3.936872 4.751829 4.192983 4.257827 8 H 3.524935 4.707617 5.624372 4.840021 4.892982 9 H 2.928255 4.315094 5.012433 4.447994 4.862861 10 H 2.859511 4.289744 4.982903 4.781893 4.514359 11 H 2.128737 2.752406 3.752473 3.106206 2.570528 12 H 2.150320 2.705531 3.710258 2.475258 3.062587 13 C 1.547066 2.488753 2.722588 3.449229 2.721040 14 O 2.414145 3.259096 3.072863 4.179074 3.713972 15 H 2.250277 3.082212 2.824423 3.826489 3.798531 16 O 2.435455 3.135552 3.482260 4.124010 2.932748 17 O 1.447368 2.384623 2.597480 2.651174 3.347242 18 H 1.977976 3.202285 3.545850 3.392524 4.077023 6 7 8 9 10 6 C 0.000000 7 C 1.534480 0.000000 8 H 2.169869 1.094662 0.000000 9 H 2.211103 1.099841 1.753057 0.000000 10 H 2.184112 1.094748 1.767140 1.780312 0.000000 11 H 1.093659 2.152124 2.474270 3.092047 2.512122 12 H 1.097389 2.170598 2.504365 2.548318 3.086887 13 C 2.537857 3.113776 4.076727 3.589292 2.791856 14 O 3.628766 3.955224 5.007044 4.127670 3.542223 15 H 3.576867 3.936978 5.027380 3.885300 3.748204 16 O 2.930407 3.437214 4.198505 4.175701 2.918042 17 O 2.475207 3.037087 4.041770 2.818790 3.389870 18 H 2.470644 2.523023 3.511535 2.029488 2.915696 11 12 13 14 15 11 H 0.000000 12 H 1.766582 0.000000 13 C 2.710510 3.474867 0.000000 14 O 3.999932 4.478041 1.346163 0.000000 15 H 4.175158 4.248212 1.858298 0.983400 0.000000 16 O 2.647706 3.948166 1.208006 2.248128 2.991397 17 O 3.383581 2.757745 2.428557 2.558195 1.858851 18 H 3.494747 2.768613 2.816858 2.934569 2.303583 16 17 18 16 O 0.000000 17 O 3.566972 0.000000 18 H 3.869442 0.973678 0.000000 Stoichiometry C5H10O3 Framework group C1[X(C5H10O3)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057042 0.555843 -0.070038 2 6 0 -0.526018 1.682485 -0.932714 3 1 0 -1.509348 1.979604 -0.555196 4 1 0 0.137204 2.551989 -0.895804 5 1 0 -0.635996 1.352019 -1.969435 6 6 0 1.460723 0.149754 -0.546095 7 6 0 2.153481 -0.922715 0.305094 8 1 0 3.126556 -1.176191 -0.127527 9 1 0 2.355333 -0.592769 1.334678 10 1 0 1.559407 -1.841333 0.346194 11 1 0 1.352298 -0.226739 -1.567167 12 1 0 2.083013 1.052466 -0.592229 13 6 0 -0.915412 -0.645187 -0.142648 14 8 0 -1.749019 -0.709488 0.912397 15 1 0 -1.475567 0.035402 1.493292 16 8 0 -0.957911 -1.420219 -1.068282 17 8 0 0.066944 1.052468 1.289425 18 1 0 0.748099 0.562383 1.783280 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3226950 1.8273567 1.5863568 Standard basis: 6-31G(d) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 264 primitive gaussians, 140 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 415.2316082224 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 2.17D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-13362/200968/Gau-11250.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999816 -0.016769 -0.008388 0.004013 Ang= -2.20 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -422.233066257 A.U. after 12 cycles NFock= 12 Conv=0.83D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002411767 0.000610432 0.000216983 2 6 -0.000002663 0.001009680 -0.000827031 3 1 0.000156460 0.000108601 0.000404385 4 1 0.000000188 0.000049394 0.000415591 5 1 0.000065047 0.000056056 -0.000489908 6 6 -0.000065292 -0.000012768 -0.000435729 7 6 -0.000074488 -0.000038540 0.000017605 8 1 -0.000025909 -0.000082429 0.000113578 9 1 0.000204928 -0.000255441 0.000305126 10 1 0.000179630 -0.000065571 -0.000280392 11 1 -0.000433508 -0.000143480 0.000136931 12 1 0.000390138 -0.000098562 0.000292537 13 6 0.002006412 0.000421303 -0.000427667 14 8 -0.000224981 -0.002031322 0.000548144 15 1 0.001069802 -0.000069469 -0.001735927 16 8 -0.000182925 -0.000209096 -0.000194470 17 8 -0.001506107 0.001584076 -0.000169250 18 1 0.000855035 -0.000832864 0.002109495 ------------------------------------------------------------------- Cartesian Forces: Max 0.002411767 RMS 0.000786419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005837652 RMS 0.001052472 Search for a local minimum. Step number 10 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 DE= -1.83D-04 DEPred=-4.04D-04 R= 4.53D-01 Trust test= 4.53D-01 RLast= 3.28D-01 DXMaxT set to 2.63D+00 ITU= 0 1 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00184 0.00250 0.00323 0.00383 0.00921 Eigenvalues --- 0.03215 0.03519 0.04721 0.04974 0.05071 Eigenvalues --- 0.05272 0.05542 0.05599 0.05663 0.06455 Eigenvalues --- 0.08493 0.08870 0.12570 0.15206 0.15846 Eigenvalues --- 0.15971 0.16000 0.16021 0.16059 0.16357 Eigenvalues --- 0.16665 0.17435 0.19360 0.21157 0.22513 Eigenvalues --- 0.27227 0.28274 0.28598 0.29463 0.33332 Eigenvalues --- 0.33628 0.34069 0.34113 0.34190 0.34249 Eigenvalues --- 0.34352 0.34437 0.34572 0.44041 0.50700 Eigenvalues --- 0.52861 0.54792 0.98313 RFO step: Lambda=-2.77594173D-04 EMin= 1.84415791D-03 Quartic linear search produced a step of -0.33059. Iteration 1 RMS(Cart)= 0.03401680 RMS(Int)= 0.00038210 Iteration 2 RMS(Cart)= 0.00054030 RMS(Int)= 0.00001208 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00001208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89905 -0.00046 -0.00035 -0.00226 -0.00261 2.89644 R2 2.90420 -0.00025 -0.00177 0.00249 0.00071 2.90491 R3 2.92353 0.00330 0.00329 0.00380 0.00709 2.93062 R4 2.73513 -0.00036 0.00041 -0.00198 -0.00157 2.73356 R5 2.06814 0.00029 -0.00010 0.00071 0.00061 2.06875 R6 2.06773 0.00016 0.00012 0.00015 0.00027 2.06800 R7 2.06672 -0.00025 0.00029 -0.00104 -0.00075 2.06597 R8 2.89975 -0.00018 0.00003 -0.00068 -0.00065 2.89909 R9 2.06672 0.00038 0.00033 0.00029 0.00062 2.06734 R10 2.07376 -0.00015 -0.00034 0.00050 0.00016 2.07393 R11 2.06861 -0.00001 -0.00019 0.00021 0.00002 2.06863 R12 2.07840 -0.00024 -0.00027 0.00036 0.00009 2.07849 R13 2.06877 0.00024 -0.00012 0.00098 0.00086 2.06963 R14 2.54388 0.00082 0.00453 -0.01118 -0.00665 2.53723 R15 2.28280 0.00027 -0.00094 0.00318 0.00224 2.28504 R16 1.85836 -0.00006 -0.00166 0.00296 0.00131 1.85966 R17 1.83998 -0.00240 -0.00156 -0.00145 -0.00301 1.83697 A1 1.94658 0.00039 0.00287 -0.00158 0.00129 1.94786 A2 1.88056 0.00053 0.00002 0.00031 0.00032 1.88088 A3 1.85333 -0.00124 -0.00420 0.00347 -0.00074 1.85259 A4 1.93312 -0.00112 -0.00171 -0.00526 -0.00697 1.92615 A5 1.95559 0.00037 0.00039 -0.00195 -0.00156 1.95403 A6 1.89100 0.00112 0.00257 0.00565 0.00822 1.89922 A7 1.92505 0.00051 0.00134 -0.00319 -0.00186 1.92319 A8 1.91161 0.00061 -0.00137 0.00530 0.00392 1.91553 A9 1.92769 -0.00083 0.00068 -0.00408 -0.00339 1.92429 A10 1.89361 -0.00041 0.00040 -0.00032 0.00007 1.89368 A11 1.89512 0.00009 -0.00001 0.00018 0.00017 1.89530 A12 1.91033 0.00004 -0.00105 0.00216 0.00112 1.91144 A13 2.00997 -0.00048 -0.00061 0.00060 -0.00001 2.00996 A14 1.86463 0.00041 0.00160 -0.00057 0.00103 1.86565 A15 1.88977 -0.00030 -0.00256 0.00226 -0.00030 1.88947 A16 1.89869 -0.00002 0.00083 -0.00252 -0.00169 1.89700 A17 1.92009 0.00054 0.00086 0.00164 0.00251 1.92260 A18 1.87565 -0.00013 -0.00008 -0.00165 -0.00173 1.87392 A19 1.92189 -0.00010 0.00075 -0.00188 -0.00113 1.92077 A20 1.97410 -0.00041 -0.00258 0.00448 0.00191 1.97601 A21 1.94154 0.00035 -0.00034 0.00218 0.00185 1.94338 A22 1.85072 0.00030 0.00079 -0.00053 0.00026 1.85099 A23 1.87855 -0.00003 0.00084 -0.00111 -0.00027 1.87828 A24 1.89249 -0.00009 0.00074 -0.00355 -0.00282 1.88968 A25 1.97093 0.00584 0.00573 0.01284 0.01862 1.98955 A26 2.16055 -0.00294 -0.00149 -0.01424 -0.01568 2.14487 A27 2.15090 -0.00288 -0.00481 0.00175 -0.00301 2.14789 A28 1.82821 0.00276 0.00416 0.00744 0.01160 1.83981 A29 1.88439 -0.00006 -0.00021 0.00103 0.00082 1.88521 D1 -3.10693 -0.00030 -0.00858 0.02432 0.01573 -3.09120 D2 -1.02400 -0.00011 -0.00813 0.02526 0.01713 -1.00687 D3 1.08125 -0.00020 -0.00988 0.02876 0.01888 1.10013 D4 1.05115 0.00050 -0.00825 0.03162 0.02337 1.07452 D5 3.13409 0.00069 -0.00780 0.03257 0.02476 -3.12433 D6 -1.04385 0.00060 -0.00955 0.03607 0.02652 -1.01733 D7 -0.97196 -0.00043 -0.00915 0.02324 0.01410 -0.95787 D8 1.11097 -0.00024 -0.00870 0.02418 0.01549 1.12646 D9 -3.06696 -0.00033 -0.01045 0.02769 0.01724 -3.04972 D10 3.08823 -0.00030 -0.00669 0.04941 0.04271 3.13095 D11 -1.08444 -0.00034 -0.00486 0.04616 0.04130 -1.04314 D12 0.93105 -0.00043 -0.00540 0.04507 0.03966 0.97072 D13 -1.10055 -0.00013 -0.00591 0.04520 0.03928 -1.06127 D14 1.00997 -0.00017 -0.00408 0.04195 0.03787 1.04783 D15 3.02545 -0.00026 -0.00462 0.04085 0.03623 3.06169 D16 1.01322 0.00077 -0.00356 0.04739 0.04383 1.05705 D17 3.12373 0.00073 -0.00172 0.04414 0.04242 -3.11703 D18 -1.14397 0.00064 -0.00227 0.04304 0.04078 -1.10318 D19 -1.70999 -0.00027 0.03437 -0.07136 -0.03700 -1.74699 D20 1.38962 -0.00003 0.02341 -0.06227 -0.03885 1.35077 D21 2.43977 -0.00040 0.03187 -0.06636 -0.03451 2.40525 D22 -0.74381 -0.00016 0.02091 -0.05727 -0.03636 -0.78017 D23 0.28825 -0.00089 0.03077 -0.06432 -0.03355 0.25470 D24 -2.89533 -0.00065 0.01981 -0.05522 -0.03539 -2.93072 D25 -2.72326 0.00001 -0.03878 0.06846 0.02969 -2.69357 D26 -0.59402 -0.00011 -0.03777 0.06764 0.02986 -0.56416 D27 1.54387 -0.00051 -0.03789 0.06364 0.02574 1.56961 D28 3.10382 0.00021 0.00722 -0.01594 -0.00872 3.09510 D29 -1.11225 0.00025 0.00707 -0.01499 -0.00793 -1.12018 D30 1.02267 0.00010 0.00591 -0.01473 -0.00883 1.01384 D31 1.01197 0.00002 0.00496 -0.01375 -0.00879 1.00317 D32 3.07908 0.00006 0.00480 -0.01279 -0.00800 3.07108 D33 -1.06919 -0.00009 0.00364 -0.01254 -0.00890 -1.07809 D34 -1.03831 -0.00012 0.00406 -0.01121 -0.00714 -1.04545 D35 1.02880 -0.00008 0.00391 -0.01025 -0.00634 1.02246 D36 -3.11946 -0.00023 0.00275 -0.01000 -0.00725 -3.12671 D37 -0.04591 -0.00114 -0.03260 0.01542 -0.01722 -0.06312 D38 3.13740 -0.00137 -0.02187 0.00683 -0.01502 3.12239 Item Value Threshold Converged? Maximum Force 0.005838 0.000450 NO RMS Force 0.001052 0.000300 NO Maximum Displacement 0.140965 0.001800 NO RMS Displacement 0.033990 0.001200 NO Predicted change in Energy=-2.039215D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.066398 -0.040426 0.022557 2 6 0 0.032547 -0.015725 1.554715 3 1 0 1.051352 -0.020383 1.955284 4 1 0 -0.471739 0.892463 1.898897 5 1 0 -0.495852 -0.893674 1.935804 6 6 0 -1.347297 0.037361 -0.576138 7 6 0 -1.407612 0.033232 -2.109081 8 1 0 -2.449833 0.043235 -2.443723 9 1 0 -0.933597 0.915320 -2.564037 10 1 0 -0.934747 -0.863144 -2.524260 11 1 0 -1.899455 -0.829463 -0.201243 12 1 0 -1.839242 0.935185 -0.180724 13 6 0 0.765801 -1.353861 -0.414209 14 8 0 2.053786 -1.197721 -0.759753 15 1 0 2.225135 -0.230488 -0.700303 16 8 0 0.212650 -2.429000 -0.398429 17 8 0 0.886654 1.081072 -0.379803 18 1 0 0.614539 1.346907 -1.274361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532731 0.000000 3 H 2.169325 1.094734 0.000000 4 H 2.163452 1.094336 1.776590 0.000000 5 H 2.169025 1.093265 1.776755 1.786681 0.000000 6 C 1.537212 2.539158 3.487829 2.761087 2.810985 7 C 2.592684 3.936985 4.750625 4.204524 4.248712 8 H 3.524337 4.706718 5.622598 4.846895 4.886317 9 H 2.933242 4.331789 5.023926 4.486827 4.869563 10 H 2.857523 4.276894 4.972038 4.781303 4.481711 11 H 2.130080 2.734627 3.743325 3.068222 2.557576 12 H 2.150489 2.723890 3.719029 2.489320 3.103081 13 C 1.550819 2.490970 2.733899 3.453684 2.706677 14 O 2.429209 3.292307 3.124488 4.220849 3.722785 15 H 2.284469 3.152566 2.911022 3.910241 3.846121 16 O 2.429795 3.109840 3.470565 4.096121 2.882333 17 O 1.446538 2.382189 2.587076 2.659564 3.342601 18 H 1.976651 3.193612 3.534246 3.384684 4.069193 6 7 8 9 10 6 C 0.000000 7 C 1.534134 0.000000 8 H 2.168753 1.094674 0.000000 9 H 2.212171 1.099888 1.753276 0.000000 10 H 2.185472 1.095201 1.767341 1.778909 0.000000 11 H 1.093987 2.150813 2.468448 3.091916 2.515593 12 H 1.097474 2.172183 2.507899 2.549660 3.089379 13 C 2.535134 3.085505 4.051062 3.557934 2.754085 14 O 3.623053 3.913721 4.965714 4.079809 3.486655 15 H 3.584611 3.905260 4.996975 3.842391 3.702962 16 O 2.923688 3.407956 4.169411 4.145867 2.878816 17 O 2.473544 3.058108 4.058203 2.848098 3.419967 18 H 2.459924 2.551782 3.529496 2.060645 2.974367 11 12 13 14 15 11 H 0.000000 12 H 1.765794 0.000000 13 C 2.724690 3.475701 0.000000 14 O 4.009447 4.476632 1.342642 0.000000 15 H 4.197627 4.260037 1.863725 0.984091 0.000000 16 O 2.656763 3.946567 1.209193 2.244189 2.995777 17 O 3.382961 2.737047 2.438173 2.588331 1.901168 18 H 3.494042 2.717829 2.838466 2.968398 2.326314 16 17 18 16 O 0.000000 17 O 3.574246 0.000000 18 H 3.896953 0.972085 0.000000 Stoichiometry C5H10O3 Framework group C1[X(C5H10O3)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058733 0.568045 -0.057372 2 6 0 -0.518263 1.698831 -0.916245 3 1 0 -1.494744 2.006905 -0.528923 4 1 0 0.153560 2.562296 -0.890734 5 1 0 -0.643034 1.363512 -1.949309 6 6 0 1.462894 0.158303 -0.530092 7 6 0 2.124628 -0.960781 0.284357 8 1 0 3.095738 -1.217690 -0.150677 9 1 0 2.324339 -0.677417 1.328183 10 1 0 1.511697 -1.868403 0.286223 11 1 0 1.364572 -0.174354 -1.567627 12 1 0 2.099647 1.052167 -0.531606 13 6 0 -0.913476 -0.636928 -0.146199 14 8 0 -1.733263 -0.756031 0.910423 15 1 0 -1.460185 -0.045989 1.534686 16 8 0 -0.960257 -1.373717 -1.103854 17 8 0 0.068203 1.060646 1.302675 18 1 0 0.763856 0.586968 1.789137 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2992294 1.8390058 1.5933106 Standard basis: 6-31G(d) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 264 primitive gaussians, 140 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 415.1131693304 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 2.18D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-13362/200968/Gau-11250.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 -0.009282 -0.000043 0.002283 Ang= -1.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -422.233235327 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000587837 0.000210593 -0.000658802 2 6 0.000273148 0.000379732 -0.000361107 3 1 -0.000053330 0.000174705 0.000392072 4 1 0.000031872 0.000026936 0.000180331 5 1 -0.000087390 0.000032455 -0.000097633 6 6 -0.000145455 -0.000812934 -0.000158821 7 6 -0.000136323 0.000300514 -0.000618270 8 1 -0.000045405 -0.000024079 0.000025319 9 1 0.000339291 -0.000170283 0.000481190 10 1 -0.000090313 0.000149556 0.000113569 11 1 -0.000232793 -0.000002057 0.000024654 12 1 0.000475673 -0.000026376 0.000312183 13 6 -0.002779835 -0.000393146 0.001581705 14 8 0.001757520 0.001339435 -0.000835504 15 1 -0.000268960 -0.001065587 -0.000144847 16 8 0.001029191 0.000292736 -0.000412267 17 8 0.000277274 -0.000041535 -0.000581459 18 1 0.000243673 -0.000370664 0.000757685 ------------------------------------------------------------------- Cartesian Forces: Max 0.002779835 RMS 0.000654172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001718717 RMS 0.000395187 Search for a local minimum. Step number 11 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 11 DE= -1.69D-04 DEPred=-2.04D-04 R= 8.29D-01 TightC=F SS= 1.41D+00 RLast= 1.75D-01 DXNew= 4.4269D+00 5.2499D-01 Trust test= 8.29D-01 RLast= 1.75D-01 DXMaxT set to 2.63D+00 ITU= 1 0 1 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00185 0.00289 0.00310 0.00394 0.00885 Eigenvalues --- 0.03227 0.03600 0.04724 0.04751 0.05071 Eigenvalues --- 0.05285 0.05589 0.05603 0.05649 0.06405 Eigenvalues --- 0.08618 0.08852 0.12564 0.15815 0.15869 Eigenvalues --- 0.15974 0.16000 0.16046 0.16195 0.16365 Eigenvalues --- 0.16611 0.17511 0.18438 0.22300 0.23854 Eigenvalues --- 0.27123 0.28279 0.28552 0.29432 0.33585 Eigenvalues --- 0.34028 0.34077 0.34171 0.34246 0.34349 Eigenvalues --- 0.34397 0.34442 0.34745 0.44152 0.51372 Eigenvalues --- 0.52778 0.54290 0.98626 RFO step: Lambda=-9.77374357D-05 EMin= 1.84547300D-03 Quartic linear search produced a step of -0.14330. Iteration 1 RMS(Cart)= 0.01884992 RMS(Int)= 0.00016639 Iteration 2 RMS(Cart)= 0.00022173 RMS(Int)= 0.00000618 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000618 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89644 0.00012 0.00037 -0.00034 0.00003 2.89647 R2 2.90491 -0.00025 -0.00010 -0.00098 -0.00108 2.90383 R3 2.93062 -0.00033 -0.00102 -0.00051 -0.00153 2.92910 R4 2.73356 -0.00007 0.00022 -0.00070 -0.00048 2.73308 R5 2.06875 0.00009 -0.00009 0.00033 0.00025 2.06899 R6 2.06800 0.00006 -0.00004 0.00025 0.00021 2.06821 R7 2.06597 -0.00001 0.00011 -0.00031 -0.00020 2.06577 R8 2.89909 -0.00001 0.00009 -0.00034 -0.00024 2.89885 R9 2.06734 0.00013 -0.00009 0.00045 0.00036 2.06770 R10 2.07393 -0.00012 -0.00002 -0.00022 -0.00024 2.07368 R11 2.06863 0.00004 0.00000 0.00013 0.00013 2.06876 R12 2.07849 -0.00019 -0.00001 -0.00058 -0.00060 2.07789 R13 2.06963 -0.00021 -0.00012 0.00006 -0.00006 2.06957 R14 2.53723 0.00172 0.00095 0.00042 0.00137 2.53860 R15 2.28504 -0.00074 -0.00032 -0.00011 -0.00044 2.28461 R16 1.85966 -0.00109 -0.00019 -0.00115 -0.00134 1.85832 R17 1.83697 -0.00087 0.00043 -0.00190 -0.00147 1.83550 A1 1.94786 -0.00026 -0.00018 -0.00101 -0.00120 1.94667 A2 1.88088 0.00037 -0.00005 0.00295 0.00290 1.88378 A3 1.85259 -0.00011 0.00011 -0.00056 -0.00046 1.85213 A4 1.92615 0.00018 0.00100 -0.00075 0.00025 1.92640 A5 1.95403 0.00028 0.00022 -0.00099 -0.00077 1.95326 A6 1.89922 -0.00047 -0.00118 0.00057 -0.00061 1.89861 A7 1.92319 0.00058 0.00027 0.00205 0.00232 1.92551 A8 1.91553 0.00016 -0.00056 0.00254 0.00197 1.91750 A9 1.92429 -0.00027 0.00049 -0.00320 -0.00271 1.92158 A10 1.89368 -0.00035 -0.00001 -0.00163 -0.00164 1.89204 A11 1.89530 -0.00008 -0.00002 0.00041 0.00039 1.89569 A12 1.91144 -0.00004 -0.00016 -0.00019 -0.00035 1.91110 A13 2.00996 -0.00035 0.00000 -0.00279 -0.00280 2.00716 A14 1.86565 0.00041 -0.00015 0.00453 0.00439 1.87004 A15 1.88947 -0.00046 0.00004 -0.00613 -0.00609 1.88338 A16 1.89700 0.00014 0.00024 0.00359 0.00383 1.90083 A17 1.92260 0.00032 -0.00036 0.00063 0.00024 1.92284 A18 1.87392 -0.00006 0.00025 0.00051 0.00076 1.87468 A19 1.92077 0.00012 0.00016 0.00094 0.00110 1.92187 A20 1.97601 -0.00067 -0.00027 -0.00328 -0.00355 1.97246 A21 1.94338 0.00004 -0.00026 0.00058 0.00032 1.94370 A22 1.85099 0.00036 -0.00004 0.00298 0.00294 1.85393 A23 1.87828 0.00001 0.00004 0.00044 0.00048 1.87876 A24 1.88968 0.00018 0.00040 -0.00142 -0.00102 1.88866 A25 1.98955 -0.00072 -0.00267 0.00238 -0.00031 1.98924 A26 2.14487 0.00137 0.00225 0.00055 0.00278 2.14764 A27 2.14789 -0.00063 0.00043 -0.00248 -0.00207 2.14583 A28 1.83981 -0.00010 -0.00166 0.00171 0.00004 1.83986 A29 1.88521 -0.00018 -0.00012 -0.00068 -0.00080 1.88441 D1 -3.09120 0.00010 -0.00225 0.01277 0.01052 -3.08068 D2 -1.00687 0.00012 -0.00245 0.01363 0.01117 -0.99570 D3 1.10013 0.00000 -0.00271 0.01299 0.01028 1.11041 D4 1.07452 -0.00021 -0.00335 0.01238 0.00903 1.08356 D5 -3.12433 -0.00019 -0.00355 0.01324 0.00969 -3.11464 D6 -1.01733 -0.00031 -0.00380 0.01260 0.00880 -1.00853 D7 -0.95787 0.00021 -0.00202 0.01059 0.00857 -0.94930 D8 1.12646 0.00024 -0.00222 0.01144 0.00922 1.13569 D9 -3.04972 0.00011 -0.00247 0.01080 0.00833 -3.04139 D10 3.13095 -0.00044 -0.00612 -0.02047 -0.02659 3.10436 D11 -1.04314 -0.00018 -0.00592 -0.01437 -0.02029 -1.06342 D12 0.97072 -0.00026 -0.00568 -0.01450 -0.02019 0.95053 D13 -1.06127 -0.00003 -0.00563 -0.01792 -0.02355 -1.08482 D14 1.04783 0.00024 -0.00543 -0.01182 -0.01725 1.03059 D15 3.06169 0.00015 -0.00519 -0.01195 -0.01715 3.04454 D16 1.05705 -0.00031 -0.00628 -0.01840 -0.02467 1.03237 D17 -3.11703 -0.00005 -0.00608 -0.01230 -0.01837 -3.13541 D18 -1.10318 -0.00013 -0.00584 -0.01242 -0.01828 -1.12146 D19 -1.74699 -0.00032 0.00530 -0.03643 -0.03113 -1.77812 D20 1.35077 0.00005 0.00557 -0.02515 -0.01958 1.33119 D21 2.40525 -0.00035 0.00495 -0.03662 -0.03167 2.37358 D22 -0.78017 0.00002 0.00521 -0.02533 -0.02012 -0.80029 D23 0.25470 -0.00050 0.00481 -0.03527 -0.03046 0.22424 D24 -2.93072 -0.00013 0.00507 -0.02398 -0.01891 -2.94963 D25 -2.69357 0.00007 -0.00426 0.01958 0.01533 -2.67824 D26 -0.56416 -0.00016 -0.00428 0.01738 0.01310 -0.55106 D27 1.56961 -0.00007 -0.00369 0.01617 0.01249 1.58209 D28 3.09510 0.00041 0.00125 0.01670 0.01795 3.11305 D29 -1.12018 0.00052 0.00114 0.01899 0.02012 -1.10006 D30 1.01384 0.00030 0.00127 0.01516 0.01643 1.03027 D31 1.00317 0.00000 0.00126 0.01007 0.01133 1.01451 D32 3.07108 0.00011 0.00115 0.01236 0.01351 3.08459 D33 -1.07809 -0.00011 0.00128 0.00853 0.00981 -1.06827 D34 -1.04545 -0.00019 0.00102 0.00699 0.00801 -1.03744 D35 1.02246 -0.00009 0.00091 0.00928 0.01019 1.03264 D36 -3.12671 -0.00031 0.00104 0.00545 0.00649 -3.12022 D37 -0.06312 0.00012 0.00247 0.01407 0.01652 -0.04660 D38 3.12239 -0.00030 0.00215 0.00268 0.00484 3.12723 Item Value Threshold Converged? Maximum Force 0.001719 0.000450 NO RMS Force 0.000395 0.000300 NO Maximum Displacement 0.068230 0.001800 NO RMS Displacement 0.018856 0.001200 NO Predicted change in Energy=-5.433052D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.065732 -0.047346 0.024966 2 6 0 0.028868 -0.008544 1.556780 3 1 0 1.046128 0.000974 1.961523 4 1 0 -0.485542 0.896861 1.893590 5 1 0 -0.491898 -0.888926 1.942426 6 6 0 -1.346940 0.025507 -0.575295 7 6 0 -1.399839 0.044080 -2.108276 8 1 0 -2.440000 0.067283 -2.448840 9 1 0 -0.913982 0.928797 -2.544487 10 1 0 -0.930813 -0.849068 -2.534541 11 1 0 -1.897185 -0.847715 -0.212057 12 1 0 -1.840741 0.917191 -0.168812 13 6 0 0.766521 -1.362178 -0.402407 14 8 0 2.044223 -1.200494 -0.784469 15 1 0 2.211558 -0.232746 -0.734456 16 8 0 0.223822 -2.441744 -0.362323 17 8 0 0.884958 1.071654 -0.385454 18 1 0 0.604618 1.337303 -1.276674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532748 0.000000 3 H 2.171120 1.094864 0.000000 4 H 2.164990 1.094448 1.775737 0.000000 5 H 2.166993 1.093157 1.777023 1.786466 0.000000 6 C 1.536640 2.537666 3.487523 2.756203 2.811796 7 C 2.589784 3.934032 4.748461 4.192625 4.254767 8 H 3.523003 4.705958 5.622169 4.833715 4.898229 9 H 2.918011 4.311376 5.000701 4.458823 4.859491 10 H 2.861282 4.285600 4.984522 4.780677 4.498607 11 H 2.133029 2.746392 3.756037 3.077341 2.572610 12 H 2.145349 2.707414 3.702944 2.467889 3.088488 13 C 1.550012 2.492964 2.743088 3.455795 2.702930 14 O 2.428859 3.311169 3.159143 4.239174 3.736969 15 H 2.283782 3.172406 2.946380 3.931537 3.860692 16 O 2.430664 3.105064 3.470348 4.091286 2.869733 17 O 1.446284 2.381594 2.584692 2.665119 3.340453 18 H 1.975328 3.189240 3.530811 3.381273 4.064609 6 7 8 9 10 6 C 0.000000 7 C 1.534006 0.000000 8 H 2.169492 1.094740 0.000000 9 H 2.209322 1.099573 1.755017 0.000000 10 H 2.185563 1.095171 1.767678 1.777972 0.000000 11 H 1.094179 2.153671 2.476907 3.092396 2.515513 12 H 1.097346 2.172151 2.505989 2.550068 3.089387 13 C 2.534221 3.095265 4.063621 3.558253 2.773124 14 O 3.612037 3.893968 4.948296 4.047532 3.469451 15 H 3.571404 3.873784 4.966499 3.793994 3.673507 16 O 2.932571 3.444408 4.212447 4.173366 2.930586 17 O 2.472212 3.040448 4.040008 2.813898 3.406578 18 H 2.453838 2.526230 3.500945 2.019993 2.952964 11 12 13 14 15 11 H 0.000000 12 H 1.766338 0.000000 13 C 2.719602 3.471009 0.000000 14 O 3.998350 4.467277 1.343367 0.000000 15 H 4.187225 4.250109 1.863868 0.983381 0.000000 16 O 2.657476 3.947444 1.208963 2.243383 2.994870 17 O 3.384429 2.738654 2.436771 2.581814 1.892916 18 H 3.488084 2.717284 2.842139 2.958909 2.311128 16 17 18 16 O 0.000000 17 O 3.575137 0.000000 18 H 3.906692 0.971305 0.000000 Stoichiometry C5H10O3 Framework group C1[X(C5H10O3)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.066485 0.565883 -0.050780 2 6 0 -0.492565 1.730342 -0.875895 3 1 0 -1.453047 2.059862 -0.466484 4 1 0 0.203353 2.574541 -0.846860 5 1 0 -0.643877 1.417703 -1.912405 6 6 0 1.455572 0.137371 -0.548855 7 6 0 2.112854 -0.991579 0.255276 8 1 0 3.081311 -1.252001 -0.183732 9 1 0 2.313818 -0.714411 1.300194 10 1 0 1.493963 -1.895110 0.253785 11 1 0 1.339789 -0.187793 -1.587167 12 1 0 2.101210 1.024673 -0.552704 13 6 0 -0.931989 -0.615148 -0.154468 14 8 0 -1.716097 -0.763520 0.926177 15 1 0 -1.416888 -0.076164 1.562614 16 8 0 -1.022077 -1.318355 -1.133741 17 8 0 0.102799 1.025999 1.319881 18 1 0 0.801226 0.534498 1.782548 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2988935 1.8312421 1.5996597 Standard basis: 6-31G(d) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 264 primitive gaussians, 140 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 415.1704502949 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 2.15D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-13362/200968/Gau-11250.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999884 -0.010800 -0.006377 0.008610 Ang= -1.74 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -422.233294948 A.U. after 11 cycles NFock= 11 Conv=0.71D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000102820 0.000292079 0.000624630 2 6 0.000166378 -0.000020702 -0.000187904 3 1 -0.000062800 0.000012780 0.000125882 4 1 0.000016718 -0.000002272 -0.000026324 5 1 -0.000112558 -0.000011267 0.000145898 6 6 -0.000186713 -0.000146404 -0.000193323 7 6 -0.000303899 -0.000182509 -0.000177734 8 1 0.000109821 0.000087209 -0.000035395 9 1 -0.000053333 -0.000028429 -0.000000829 10 1 -0.000004502 0.000039275 0.000049476 11 1 0.000077051 0.000046983 0.000003459 12 1 -0.000041738 -0.000019339 -0.000002462 13 6 -0.001524773 -0.000485979 0.000075806 14 8 0.001298726 0.000508662 -0.000402257 15 1 -0.000120249 -0.000449213 0.000023231 16 8 0.000409695 0.000312766 0.000036908 17 8 0.000255535 0.000052052 -0.000240440 18 1 0.000179461 -0.000005691 0.000181377 ------------------------------------------------------------------- Cartesian Forces: Max 0.001524773 RMS 0.000340020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001239383 RMS 0.000203001 Search for a local minimum. Step number 12 out of a maximum of 94 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 9 10 11 12 DE= -5.96D-05 DEPred=-5.43D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 4.4269D+00 3.2102D-01 Trust test= 1.10D+00 RLast= 1.07D-01 DXMaxT set to 2.63D+00 ITU= 1 1 0 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00187 0.00269 0.00329 0.00405 0.00854 Eigenvalues --- 0.03313 0.03693 0.04686 0.04768 0.05177 Eigenvalues --- 0.05342 0.05569 0.05592 0.05636 0.06493 Eigenvalues --- 0.08449 0.08827 0.12565 0.15657 0.15863 Eigenvalues --- 0.15904 0.16009 0.16033 0.16095 0.16537 Eigenvalues --- 0.16800 0.17296 0.18287 0.22766 0.23159 Eigenvalues --- 0.27112 0.28529 0.28833 0.29584 0.33645 Eigenvalues --- 0.34039 0.34093 0.34167 0.34264 0.34353 Eigenvalues --- 0.34383 0.34440 0.35075 0.44372 0.50598 Eigenvalues --- 0.52245 0.54189 0.98618 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-6.30012340D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.00585 -0.00585 Iteration 1 RMS(Cart)= 0.00639130 RMS(Int)= 0.00001602 Iteration 2 RMS(Cart)= 0.00001862 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89647 0.00006 0.00000 0.00018 0.00018 2.89666 R2 2.90383 0.00050 -0.00001 0.00143 0.00143 2.90526 R3 2.92910 0.00020 -0.00001 0.00051 0.00050 2.92960 R4 2.73308 0.00030 0.00000 0.00092 0.00091 2.73399 R5 2.06899 -0.00001 0.00000 0.00000 0.00000 2.06899 R6 2.06821 -0.00002 0.00000 -0.00003 -0.00003 2.06818 R7 2.06577 0.00012 0.00000 0.00029 0.00029 2.06606 R8 2.89885 0.00017 0.00000 0.00050 0.00049 2.89935 R9 2.06770 -0.00007 0.00000 -0.00022 -0.00022 2.06748 R10 2.07368 0.00000 0.00000 -0.00002 -0.00002 2.07366 R11 2.06876 -0.00009 0.00000 -0.00024 -0.00024 2.06852 R12 2.07789 -0.00004 0.00000 -0.00022 -0.00022 2.07767 R13 2.06957 -0.00006 0.00000 -0.00016 -0.00016 2.06941 R14 2.53860 0.00124 0.00001 0.00271 0.00272 2.54131 R15 2.28461 -0.00046 0.00000 -0.00061 -0.00061 2.28400 R16 1.85832 -0.00046 -0.00001 -0.00107 -0.00108 1.85724 R17 1.83550 -0.00022 -0.00001 -0.00072 -0.00073 1.83477 A1 1.94667 -0.00013 -0.00001 -0.00028 -0.00029 1.94638 A2 1.88378 0.00024 0.00002 0.00096 0.00098 1.88476 A3 1.85213 -0.00008 0.00000 -0.00012 -0.00012 1.85201 A4 1.92640 -0.00013 0.00000 -0.00109 -0.00109 1.92531 A5 1.95326 0.00031 0.00000 0.00194 0.00194 1.95519 A6 1.89861 -0.00021 0.00000 -0.00143 -0.00143 1.89718 A7 1.92551 0.00020 0.00001 0.00172 0.00173 1.92724 A8 1.91750 -0.00010 0.00001 -0.00067 -0.00066 1.91685 A9 1.92158 0.00014 -0.00002 0.00046 0.00044 1.92202 A10 1.89204 -0.00007 -0.00001 -0.00074 -0.00075 1.89129 A11 1.89569 -0.00011 0.00000 -0.00002 -0.00002 1.89567 A12 1.91110 -0.00007 0.00000 -0.00076 -0.00076 1.91033 A13 2.00716 0.00042 -0.00002 0.00155 0.00153 2.00869 A14 1.87004 -0.00017 0.00003 -0.00083 -0.00080 1.86924 A15 1.88338 -0.00011 -0.00004 -0.00056 -0.00059 1.88279 A16 1.90083 -0.00012 0.00002 -0.00034 -0.00032 1.90051 A17 1.92284 -0.00011 0.00000 0.00027 0.00027 1.92311 A18 1.87468 0.00006 0.00000 -0.00022 -0.00022 1.87446 A19 1.92187 0.00010 0.00001 0.00077 0.00078 1.92265 A20 1.97246 0.00000 -0.00002 -0.00069 -0.00071 1.97175 A21 1.94370 -0.00004 0.00000 -0.00014 -0.00013 1.94356 A22 1.85393 -0.00008 0.00002 -0.00031 -0.00029 1.85363 A23 1.87876 0.00001 0.00000 0.00045 0.00046 1.87922 A24 1.88866 0.00001 -0.00001 -0.00005 -0.00006 1.88860 A25 1.98924 -0.00007 0.00000 -0.00013 -0.00013 1.98911 A26 2.14764 0.00026 0.00002 0.00150 0.00152 2.14916 A27 2.14583 -0.00019 -0.00001 -0.00134 -0.00135 2.14448 A28 1.83986 -0.00010 0.00000 -0.00049 -0.00049 1.83936 A29 1.88441 0.00022 0.00000 0.00177 0.00177 1.88618 D1 -3.08068 -0.00010 0.00006 -0.00693 -0.00687 -3.08755 D2 -0.99570 -0.00012 0.00007 -0.00720 -0.00714 -1.00283 D3 1.11041 -0.00018 0.00006 -0.00828 -0.00822 1.10219 D4 1.08356 -0.00001 0.00005 -0.00604 -0.00599 1.07757 D5 -3.11464 -0.00004 0.00006 -0.00631 -0.00625 -3.12089 D6 -1.00853 -0.00009 0.00005 -0.00739 -0.00734 -1.01587 D7 -0.94930 0.00016 0.00005 -0.00479 -0.00474 -0.95404 D8 1.13569 0.00013 0.00005 -0.00506 -0.00501 1.13068 D9 -3.04139 0.00008 0.00005 -0.00614 -0.00609 -3.04749 D10 3.10436 0.00001 -0.00016 0.00769 0.00754 3.11190 D11 -1.06342 0.00001 -0.00012 0.00765 0.00753 -1.05589 D12 0.95053 -0.00006 -0.00012 0.00670 0.00658 0.95711 D13 -1.08482 0.00014 -0.00014 0.00799 0.00785 -1.07697 D14 1.03059 0.00014 -0.00010 0.00794 0.00784 1.03843 D15 3.04454 0.00007 -0.00010 0.00699 0.00689 3.05143 D16 1.03237 -0.00001 -0.00014 0.00673 0.00658 1.03896 D17 -3.13541 -0.00001 -0.00011 0.00668 0.00658 -3.12883 D18 -1.12146 -0.00009 -0.00011 0.00573 0.00562 -1.11583 D19 -1.77812 -0.00002 -0.00018 -0.00767 -0.00785 -1.78598 D20 1.33119 -0.00007 -0.00011 -0.00645 -0.00656 1.32463 D21 2.37358 0.00006 -0.00019 -0.00727 -0.00746 2.36612 D22 -0.80029 0.00002 -0.00012 -0.00605 -0.00617 -0.80646 D23 0.22424 -0.00010 -0.00018 -0.00804 -0.00822 0.21602 D24 -2.94963 -0.00014 -0.00011 -0.00682 -0.00693 -2.95656 D25 -2.67824 0.00003 0.00009 -0.00041 -0.00032 -2.67856 D26 -0.55106 0.00000 0.00008 0.00032 0.00040 -0.55066 D27 1.58209 -0.00011 0.00007 -0.00077 -0.00070 1.58140 D28 3.11305 0.00000 0.00010 0.00377 0.00388 3.11692 D29 -1.10006 -0.00003 0.00012 0.00346 0.00358 -1.09648 D30 1.03027 -0.00004 0.00010 0.00279 0.00288 1.03315 D31 1.01451 0.00002 0.00007 0.00405 0.00412 1.01863 D32 3.08459 -0.00001 0.00008 0.00374 0.00382 3.08841 D33 -1.06827 -0.00003 0.00006 0.00307 0.00312 -1.06515 D34 -1.03744 0.00008 0.00005 0.00437 0.00442 -1.03302 D35 1.03264 0.00005 0.00006 0.00406 0.00412 1.03676 D36 -3.12022 0.00004 0.00004 0.00338 0.00342 -3.11680 D37 -0.04660 0.00001 0.00010 0.00461 0.00471 -0.04190 D38 3.12723 0.00004 0.00003 0.00333 0.00336 3.13059 Item Value Threshold Converged? Maximum Force 0.001239 0.000450 NO RMS Force 0.000203 0.000300 YES Maximum Displacement 0.018550 0.001800 NO RMS Displacement 0.006392 0.001200 NO Predicted change in Energy=-7.891513D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.066110 -0.045823 0.026470 2 6 0 0.027078 -0.010586 1.558412 3 1 0 1.043036 -0.008273 1.966513 4 1 0 -0.482149 0.897440 1.895985 5 1 0 -0.500888 -0.887977 1.941516 6 6 0 -1.346643 0.027446 -0.575482 7 6 0 -1.400715 0.039203 -2.108751 8 1 0 -2.440612 0.067148 -2.449353 9 1 0 -0.909984 0.919220 -2.548702 10 1 0 -0.936597 -0.858263 -2.531084 11 1 0 -1.898335 -0.843040 -0.208242 12 1 0 -1.838571 0.921678 -0.172371 13 6 0 0.767238 -1.359612 -0.404505 14 8 0 2.043764 -1.195128 -0.794285 15 1 0 2.210095 -0.227955 -0.741171 16 8 0 0.228203 -2.440589 -0.362833 17 8 0 0.887792 1.073411 -0.380090 18 1 0 0.610665 1.342589 -1.270835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532844 0.000000 3 H 2.172456 1.094862 0.000000 4 H 2.164583 1.094431 1.775241 0.000000 5 H 2.167513 1.093312 1.777134 1.786096 0.000000 6 C 1.537395 2.538121 3.489066 2.759056 2.808662 7 C 2.591905 3.935627 4.752048 4.197410 4.251355 8 H 3.525070 4.707199 5.625066 4.838071 4.894337 9 H 2.918146 4.314048 5.006166 4.465284 4.857508 10 H 2.864709 4.286164 4.986964 4.784136 4.493871 11 H 2.133000 2.742492 3.752074 3.076139 2.564437 12 H 2.145554 2.710235 3.707195 2.473574 3.087518 13 C 1.550278 2.494143 2.742974 3.456517 2.708210 14 O 2.430156 3.317431 3.167347 4.242244 3.748894 15 H 2.284539 3.178191 2.956661 3.933101 3.870643 16 O 2.431611 3.104278 3.464962 4.092591 2.872664 17 O 1.446768 2.381947 2.588569 2.662371 3.341456 18 H 1.976671 3.190031 3.534430 3.379519 4.065732 6 7 8 9 10 6 C 0.000000 7 C 1.534268 0.000000 8 H 2.170193 1.094613 0.000000 9 H 2.208965 1.099456 1.754628 0.000000 10 H 2.185634 1.095086 1.767802 1.777770 0.000000 11 H 1.094064 2.153582 2.478929 3.091950 2.514114 12 H 1.097334 2.172568 2.505459 2.551319 3.089542 13 C 2.534099 3.092112 4.062924 3.550173 2.770694 14 O 3.610737 3.887908 4.943907 4.033990 3.465905 15 H 3.569744 3.870348 4.963270 3.783923 3.674608 16 O 2.935397 3.442524 4.214841 4.166751 2.926060 17 O 2.474857 3.048789 4.046317 2.821107 3.418557 18 H 2.458489 2.539009 3.510833 2.030901 2.970858 11 12 13 14 15 11 H 0.000000 12 H 1.766094 0.000000 13 C 2.722251 3.471082 0.000000 14 O 4.000945 4.465442 1.344805 0.000000 15 H 4.188263 4.246986 1.864357 0.982809 0.000000 16 O 2.664250 3.951287 1.208639 2.243565 2.994459 17 O 3.385974 2.738471 2.436129 2.579554 1.890084 18 H 3.493016 2.717084 2.841994 2.953114 2.303330 16 17 18 16 O 0.000000 17 O 3.575409 0.000000 18 H 3.909371 0.970918 0.000000 Stoichiometry C5H10O3 Framework group C1[X(C5H10O3)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.065774 0.568142 -0.048751 2 6 0 -0.492046 1.733593 -0.873477 3 1 0 -1.457710 2.057870 -0.472154 4 1 0 0.199707 2.580770 -0.834125 5 1 0 -0.631878 1.425663 -1.913168 6 6 0 1.457693 0.142433 -0.543644 7 6 0 2.111663 -0.994400 0.252542 8 1 0 3.083686 -1.248614 -0.181881 9 1 0 2.304691 -0.727795 1.301572 10 1 0 1.494056 -1.898581 0.237339 11 1 0 1.346143 -0.173161 -1.585246 12 1 0 2.103442 1.029622 -0.536963 13 6 0 -0.929521 -0.615398 -0.158210 14 8 0 -1.711372 -0.773597 0.924464 15 1 0 -1.415451 -0.087034 1.562409 16 8 0 -1.020178 -1.313754 -1.140498 17 8 0 0.094207 1.024894 1.323730 18 1 0 0.790684 0.534696 1.789894 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2931364 1.8324943 1.6000256 Standard basis: 6-31G(d) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 264 primitive gaussians, 140 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 415.0707785337 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 2.15D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-13362/200968/Gau-11250.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001932 0.000907 -0.000660 Ang= -0.26 deg. 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) = -422.233302827 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000121814 0.000051267 0.000333485 2 6 -0.000017098 0.000015342 -0.000134315 3 1 -0.000025618 -0.000005121 -0.000015429 4 1 -0.000028710 0.000024570 -0.000038876 5 1 0.000011311 0.000008462 0.000037654 6 6 0.000034221 0.000001745 -0.000168476 7 6 -0.000026711 -0.000018860 0.000013111 8 1 0.000003470 0.000026345 0.000036637 9 1 0.000041107 0.000012178 -0.000030351 10 1 0.000007196 0.000029691 0.000043458 11 1 0.000024749 -0.000020619 0.000034496 12 1 -0.000060563 0.000001387 -0.000000408 13 6 -0.000249160 -0.000245318 -0.000205345 14 8 0.000278450 -0.000034548 -0.000078078 15 1 -0.000009656 -0.000013055 0.000086985 16 8 0.000015887 0.000160994 0.000106235 17 8 0.000020934 -0.000014648 0.000144211 18 1 -0.000141622 0.000020189 -0.000164992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000333485 RMS 0.000101901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000250866 RMS 0.000065351 Search for a local minimum. Step number 13 out of a maximum of 94 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 9 10 11 12 13 DE= -7.88D-06 DEPred=-7.89D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 3.66D-02 DXNew= 4.4269D+00 1.0970D-01 Trust test= 9.98D-01 RLast= 3.66D-02 DXMaxT set to 2.63D+00 ITU= 1 1 1 0 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00184 0.00271 0.00337 0.00412 0.00852 Eigenvalues --- 0.03289 0.03704 0.04735 0.04953 0.05182 Eigenvalues --- 0.05335 0.05542 0.05587 0.05631 0.06470 Eigenvalues --- 0.08657 0.09237 0.12691 0.15340 0.15897 Eigenvalues --- 0.15904 0.16019 0.16034 0.16197 0.16581 Eigenvalues --- 0.17083 0.17273 0.18380 0.22809 0.23704 Eigenvalues --- 0.27128 0.28213 0.28921 0.30005 0.33654 Eigenvalues --- 0.34076 0.34093 0.34131 0.34259 0.34362 Eigenvalues --- 0.34428 0.34453 0.35468 0.44380 0.46673 Eigenvalues --- 0.52996 0.54151 0.98161 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 RFO step: Lambda=-7.38002537D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.88307 0.13907 -0.02214 Iteration 1 RMS(Cart)= 0.00232554 RMS(Int)= 0.00000211 Iteration 2 RMS(Cart)= 0.00000326 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89666 -0.00015 -0.00002 -0.00053 -0.00055 2.89611 R2 2.90526 0.00001 -0.00019 0.00044 0.00025 2.90550 R3 2.92960 0.00015 -0.00009 0.00058 0.00049 2.93009 R4 2.73399 -0.00006 -0.00012 -0.00003 -0.00015 2.73384 R5 2.06899 -0.00003 0.00001 -0.00007 -0.00006 2.06893 R6 2.06818 0.00002 0.00001 0.00003 0.00004 2.06822 R7 2.06606 0.00000 -0.00004 0.00006 0.00002 2.06608 R8 2.89935 -0.00007 -0.00006 -0.00012 -0.00018 2.89916 R9 2.06748 0.00002 0.00003 0.00000 0.00003 2.06751 R10 2.07366 0.00003 0.00000 0.00008 0.00008 2.07374 R11 2.06852 -0.00001 0.00003 -0.00009 -0.00006 2.06846 R12 2.07767 0.00004 0.00001 0.00007 0.00008 2.07775 R13 2.06941 -0.00004 0.00002 -0.00011 -0.00009 2.06932 R14 2.54131 0.00025 -0.00029 0.00078 0.00050 2.54181 R15 2.28400 -0.00015 0.00006 -0.00020 -0.00014 2.28386 R16 1.85724 -0.00001 0.00010 -0.00016 -0.00006 1.85718 R17 1.83477 0.00020 0.00005 0.00022 0.00027 1.83504 A1 1.94638 0.00002 0.00001 -0.00020 -0.00020 1.94618 A2 1.88476 0.00004 -0.00005 0.00068 0.00063 1.88539 A3 1.85201 0.00001 0.00000 -0.00002 -0.00002 1.85200 A4 1.92531 -0.00005 0.00013 -0.00057 -0.00044 1.92487 A5 1.95519 -0.00008 -0.00024 0.00001 -0.00024 1.95496 A6 1.89718 0.00008 0.00015 0.00017 0.00032 1.89750 A7 1.92724 -0.00001 -0.00015 0.00026 0.00011 1.92735 A8 1.91685 -0.00007 0.00012 -0.00053 -0.00041 1.91644 A9 1.92202 0.00006 -0.00011 0.00043 0.00032 1.92234 A10 1.89129 0.00003 0.00005 0.00004 0.00009 1.89138 A11 1.89567 -0.00002 0.00001 -0.00009 -0.00008 1.89559 A12 1.91033 0.00000 0.00008 -0.00012 -0.00004 1.91030 A13 2.00869 0.00001 -0.00024 0.00049 0.00025 2.00894 A14 1.86924 -0.00004 0.00019 -0.00058 -0.00039 1.86885 A15 1.88279 0.00003 -0.00007 0.00035 0.00029 1.88307 A16 1.90051 0.00004 0.00012 0.00005 0.00017 1.90068 A17 1.92311 -0.00004 -0.00003 -0.00014 -0.00017 1.92294 A18 1.87446 -0.00001 0.00004 -0.00023 -0.00019 1.87427 A19 1.92265 -0.00005 -0.00007 -0.00013 -0.00020 1.92245 A20 1.97175 0.00003 0.00000 0.00010 0.00011 1.97186 A21 1.94356 -0.00003 0.00002 -0.00017 -0.00014 1.94342 A22 1.85363 0.00001 0.00010 -0.00011 -0.00001 1.85362 A23 1.87922 0.00005 -0.00004 0.00038 0.00034 1.87956 A24 1.88860 0.00000 -0.00002 -0.00006 -0.00007 1.88853 A25 1.98911 0.00012 0.00001 0.00023 0.00024 1.98935 A26 2.14916 -0.00016 -0.00012 -0.00032 -0.00044 2.14873 A27 2.14448 0.00004 0.00011 0.00006 0.00017 2.14465 A28 1.83936 -0.00006 0.00006 -0.00044 -0.00038 1.83898 A29 1.88618 -0.00015 -0.00022 -0.00073 -0.00096 1.88522 D1 -3.08755 0.00002 0.00104 -0.00030 0.00074 -3.08681 D2 -1.00283 0.00002 0.00108 -0.00042 0.00067 -1.00217 D3 1.10219 0.00002 0.00119 -0.00063 0.00056 1.10275 D4 1.07757 0.00006 0.00090 0.00009 0.00099 1.07856 D5 -3.12089 0.00005 0.00095 -0.00003 0.00092 -3.11998 D6 -1.01587 0.00005 0.00105 -0.00024 0.00081 -1.01506 D7 -0.95404 -0.00005 0.00074 -0.00042 0.00032 -0.95372 D8 1.13068 -0.00006 0.00079 -0.00054 0.00025 1.13093 D9 -3.04749 -0.00006 0.00090 -0.00075 0.00015 -3.04734 D10 3.11190 -0.00005 -0.00147 -0.00246 -0.00393 3.10797 D11 -1.05589 -0.00002 -0.00133 -0.00250 -0.00383 -1.05972 D12 0.95711 -0.00003 -0.00122 -0.00289 -0.00410 0.95300 D13 -1.07697 -0.00003 -0.00144 -0.00211 -0.00355 -1.08052 D14 1.03843 0.00000 -0.00130 -0.00216 -0.00346 1.03497 D15 3.05143 -0.00001 -0.00119 -0.00254 -0.00373 3.04770 D16 1.03896 -0.00002 -0.00132 -0.00230 -0.00361 1.03534 D17 -3.12883 0.00001 -0.00118 -0.00234 -0.00352 -3.13235 D18 -1.11583 -0.00001 -0.00106 -0.00273 -0.00379 -1.11962 D19 -1.78598 0.00004 0.00023 0.00014 0.00037 -1.78561 D20 1.32463 -0.00004 0.00033 -0.00072 -0.00039 1.32424 D21 2.36612 0.00003 0.00017 0.00031 0.00048 2.36660 D22 -0.80646 -0.00004 0.00028 -0.00055 -0.00028 -0.80673 D23 0.21602 0.00011 0.00029 0.00056 0.00084 0.21686 D24 -2.95656 0.00004 0.00039 -0.00030 0.00009 -2.95647 D25 -2.67856 0.00006 0.00038 0.00109 0.00147 -2.67709 D26 -0.55066 0.00004 0.00024 0.00083 0.00108 -0.54959 D27 1.58140 -0.00002 0.00036 0.00023 0.00059 1.58198 D28 3.11692 0.00000 -0.00006 0.00169 0.00163 3.11856 D29 -1.09648 0.00000 0.00003 0.00153 0.00155 -1.09493 D30 1.03315 -0.00001 0.00003 0.00141 0.00143 1.03458 D31 1.01863 0.00001 -0.00023 0.00207 0.00184 1.02047 D32 3.08841 0.00002 -0.00015 0.00191 0.00176 3.09017 D33 -1.06515 0.00001 -0.00015 0.00179 0.00164 -1.06351 D34 -1.03302 0.00002 -0.00034 0.00241 0.00207 -1.03096 D35 1.03676 0.00002 -0.00026 0.00224 0.00199 1.03874 D36 -3.11680 0.00001 -0.00026 0.00212 0.00186 -3.11494 D37 -0.04190 0.00003 -0.00018 0.00115 0.00097 -0.04093 D38 3.13059 0.00011 -0.00029 0.00202 0.00173 3.13232 Item Value Threshold Converged? Maximum Force 0.000251 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.006705 0.001800 NO RMS Displacement 0.002326 0.001200 NO Predicted change in Energy=-1.124068D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.066437 -0.046450 0.026392 2 6 0 0.027204 -0.009343 1.557994 3 1 0 1.043036 -0.005582 1.966309 4 1 0 -0.482903 0.898813 1.893958 5 1 0 -0.500109 -0.886545 1.942461 6 6 0 -1.346485 0.025842 -0.575610 7 6 0 -1.400774 0.041187 -2.108743 8 1 0 -2.440759 0.069844 -2.448911 9 1 0 -0.910257 0.922309 -2.546822 10 1 0 -0.936451 -0.855163 -2.533086 11 1 0 -1.896427 -0.846547 -0.210217 12 1 0 -1.840336 0.918130 -0.170435 13 6 0 0.767531 -1.360788 -0.403893 14 8 0 2.044417 -1.196997 -0.793690 15 1 0 2.211041 -0.229930 -0.740122 16 8 0 0.228157 -2.441462 -0.360868 17 8 0 0.887459 1.072712 -0.381410 18 1 0 0.608705 1.340859 -1.272115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532554 0.000000 3 H 2.172255 1.094829 0.000000 4 H 2.164047 1.094453 1.775290 0.000000 5 H 2.167499 1.093324 1.777065 1.786099 0.000000 6 C 1.537525 2.537819 3.488861 2.758010 2.808822 7 C 2.592140 3.935306 4.751889 4.195191 4.252545 8 H 3.525151 4.706634 5.624650 4.835381 4.895402 9 H 2.917852 4.312346 5.004467 4.461358 4.857349 10 H 2.865437 4.287304 4.988458 4.783394 4.496877 11 H 2.132833 2.743691 3.752990 3.077643 2.566189 12 H 2.145912 2.708390 3.705773 2.470773 3.085026 13 C 1.550536 2.494692 2.744147 3.456805 2.708725 14 O 2.430781 3.318145 3.168569 4.243020 3.749335 15 H 2.284849 3.177915 2.956237 3.933164 3.870107 16 O 2.431503 3.104452 3.466020 4.092345 2.872885 17 O 1.446687 2.381631 2.588186 2.661847 3.341318 18 H 1.976057 3.189154 3.533969 3.378022 4.065009 6 7 8 9 10 6 C 0.000000 7 C 1.534171 0.000000 8 H 2.169938 1.094580 0.000000 9 H 2.208988 1.099498 1.754628 0.000000 10 H 2.185409 1.095037 1.767956 1.777718 0.000000 11 H 1.094080 2.153635 2.479480 3.092104 2.513433 12 H 1.097374 2.172390 2.504306 2.551917 3.089287 13 C 2.534027 3.094122 4.064718 3.552415 2.773567 14 O 3.611248 3.889962 4.945852 4.036710 3.468130 15 H 3.570501 3.871930 4.964783 3.786070 3.675914 16 O 2.934826 3.445581 4.217784 4.170053 2.931073 17 O 2.474703 3.046922 4.044421 2.818406 3.416586 18 H 2.457063 2.535173 3.507073 2.026650 2.966490 11 12 13 14 15 11 H 0.000000 12 H 1.766016 0.000000 13 C 2.720041 3.471158 0.000000 14 O 3.999188 4.466935 1.345068 0.000000 15 H 4.187160 4.249263 1.864300 0.982777 0.000000 16 O 2.660885 3.949910 1.208566 2.243842 2.994418 17 O 3.385688 2.740304 2.436558 2.580718 1.891408 18 H 3.491140 2.718492 2.842170 2.954805 2.306052 16 17 18 16 O 0.000000 17 O 3.575545 0.000000 18 H 3.909110 0.971062 0.000000 Stoichiometry C5H10O3 Framework group C1[X(C5H10O3)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.066298 0.567735 -0.048744 2 6 0 -0.489435 1.734848 -0.871987 3 1 0 -1.453643 2.061600 -0.469265 4 1 0 0.204895 2.579954 -0.832877 5 1 0 -0.631491 1.428160 -1.911756 6 6 0 1.456937 0.139392 -0.545363 7 6 0 2.111788 -0.995766 0.252300 8 1 0 3.083344 -1.250552 -0.182750 9 1 0 2.305971 -0.727192 1.300660 10 1 0 1.494088 -1.899862 0.239541 11 1 0 1.342573 -0.178766 -1.585895 12 1 0 2.103702 1.025912 -0.542705 13 6 0 -0.931195 -0.614312 -0.157994 14 8 0 -1.712989 -0.771803 0.925151 15 1 0 -1.416080 -0.085306 1.562661 16 8 0 -1.023718 -1.311437 -1.140891 17 8 0 0.097440 1.023598 1.323889 18 1 0 0.794417 0.531811 1.787925 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2940369 1.8311132 1.5996113 Standard basis: 6-31G(d) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 264 primitive gaussians, 140 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 415.0464708197 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 2.15D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-13362/200968/Gau-11250.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000139 -0.000320 0.000727 Ang= -0.09 deg. 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) = -422.233304253 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000084679 0.000047682 0.000126096 2 6 -0.000039275 -0.000020186 -0.000023927 3 1 -0.000002671 -0.000002506 -0.000004217 4 1 -0.000005498 0.000007531 -0.000013607 5 1 0.000004763 0.000009956 0.000027089 6 6 -0.000000340 0.000011311 -0.000048431 7 6 0.000009882 -0.000024259 0.000036153 8 1 -0.000002052 0.000005643 0.000006515 9 1 0.000008662 0.000002876 -0.000029263 10 1 0.000009888 -0.000003263 -0.000003398 11 1 0.000012146 -0.000011919 0.000012182 12 1 -0.000014566 -0.000001090 -0.000011320 13 6 -0.000130099 -0.000096652 -0.000067075 14 8 0.000045207 -0.000003403 0.000017620 15 1 0.000006817 0.000020286 0.000004188 16 8 0.000028024 0.000072087 0.000025834 17 8 -0.000014989 -0.000043205 -0.000012796 18 1 -0.000000578 0.000029111 -0.000041643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130099 RMS 0.000038611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077597 RMS 0.000018184 Search for a local minimum. Step number 14 out of a maximum of 94 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 9 10 11 12 13 14 DE= -1.43D-06 DEPred=-1.12D-06 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 1.30D-02 DXNew= 4.4269D+00 3.9126D-02 Trust test= 1.27D+00 RLast= 1.30D-02 DXMaxT set to 2.63D+00 ITU= 1 1 1 1 0 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00188 0.00273 0.00338 0.00406 0.00863 Eigenvalues --- 0.03396 0.03693 0.04738 0.04890 0.05204 Eigenvalues --- 0.05469 0.05542 0.05595 0.05639 0.06356 Eigenvalues --- 0.08615 0.08693 0.12475 0.15114 0.15898 Eigenvalues --- 0.15917 0.15987 0.16070 0.16080 0.16416 Eigenvalues --- 0.17184 0.18033 0.18316 0.22754 0.23703 Eigenvalues --- 0.27105 0.28267 0.28947 0.29878 0.33649 Eigenvalues --- 0.34082 0.34092 0.34180 0.34259 0.34356 Eigenvalues --- 0.34389 0.34447 0.35989 0.44404 0.46169 Eigenvalues --- 0.52243 0.54152 0.97393 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 RFO step: Lambda=-6.41366510D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12908 -0.11105 -0.03462 0.01659 Iteration 1 RMS(Cart)= 0.00029223 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89611 -0.00001 -0.00007 -0.00005 -0.00012 2.89598 R2 2.90550 0.00000 0.00008 -0.00006 0.00001 2.90551 R3 2.93009 -0.00001 0.00010 -0.00007 0.00002 2.93011 R4 2.73384 0.00000 0.00000 -0.00002 -0.00001 2.73383 R5 2.06893 0.00000 -0.00001 0.00001 0.00000 2.06892 R6 2.06822 0.00000 0.00000 0.00000 0.00000 2.06822 R7 2.06608 0.00000 0.00001 -0.00001 0.00000 2.06608 R8 2.89916 -0.00002 -0.00001 -0.00008 -0.00009 2.89907 R9 2.06751 0.00001 -0.00001 0.00004 0.00003 2.06754 R10 2.07374 0.00000 0.00001 0.00000 0.00001 2.07375 R11 2.06846 0.00000 -0.00001 0.00002 0.00000 2.06846 R12 2.07775 0.00002 0.00002 0.00005 0.00007 2.07782 R13 2.06932 0.00000 -0.00001 0.00001 0.00000 2.06932 R14 2.54181 0.00005 0.00009 0.00004 0.00013 2.54194 R15 2.28386 -0.00008 -0.00002 -0.00007 -0.00009 2.28377 R16 1.85718 0.00002 0.00000 0.00006 0.00005 1.85723 R17 1.83504 0.00004 0.00005 0.00004 0.00008 1.83513 A1 1.94618 0.00000 -0.00001 0.00005 0.00004 1.94622 A2 1.88539 0.00002 0.00005 0.00016 0.00021 1.88560 A3 1.85200 0.00002 0.00000 0.00029 0.00029 1.85229 A4 1.92487 -0.00003 -0.00008 -0.00036 -0.00044 1.92442 A5 1.95496 0.00000 0.00002 -0.00003 -0.00001 1.95495 A6 1.89750 0.00000 0.00003 -0.00007 -0.00005 1.89745 A7 1.92735 -0.00001 0.00001 -0.00007 -0.00006 1.92729 A8 1.91644 -0.00002 -0.00010 -0.00004 -0.00014 1.91630 A9 1.92234 0.00004 0.00009 0.00019 0.00028 1.92263 A10 1.89138 0.00001 0.00003 0.00001 0.00003 1.89141 A11 1.89559 -0.00002 -0.00002 -0.00010 -0.00011 1.89547 A12 1.91030 -0.00001 -0.00001 0.00001 0.00000 1.91029 A13 2.00894 0.00000 0.00011 -0.00007 0.00004 2.00898 A14 1.86885 -0.00002 -0.00014 -0.00015 -0.00029 1.86856 A15 1.88307 0.00002 0.00013 0.00010 0.00023 1.88330 A16 1.90068 0.00001 -0.00005 0.00004 0.00000 1.90068 A17 1.92294 -0.00001 -0.00002 0.00005 0.00003 1.92297 A18 1.87427 0.00000 -0.00004 0.00003 -0.00001 1.87426 A19 1.92245 -0.00002 -0.00003 -0.00015 -0.00018 1.92227 A20 1.97186 0.00003 0.00006 0.00014 0.00020 1.97205 A21 1.94342 0.00000 -0.00003 0.00006 0.00004 1.94346 A22 1.85362 -0.00001 -0.00006 -0.00002 -0.00008 1.85355 A23 1.87956 0.00001 0.00004 0.00006 0.00010 1.87966 A24 1.88853 -0.00002 0.00001 -0.00010 -0.00009 1.88844 A25 1.98935 -0.00002 0.00003 -0.00015 -0.00012 1.98923 A26 2.14873 0.00000 -0.00007 0.00005 -0.00002 2.14870 A27 2.14465 0.00003 0.00003 0.00009 0.00012 2.14477 A28 1.83898 0.00000 -0.00006 0.00009 0.00003 1.83901 A29 1.88522 0.00004 -0.00008 0.00027 0.00019 1.88541 D1 -3.08681 -0.00001 -0.00020 0.00027 0.00007 -3.08675 D2 -1.00217 -0.00002 -0.00023 0.00021 -0.00002 -1.00218 D3 1.10275 -0.00001 -0.00025 0.00032 0.00007 1.10282 D4 1.07856 0.00002 -0.00013 0.00059 0.00046 1.07902 D5 -3.11998 0.00001 -0.00015 0.00053 0.00037 -3.11960 D6 -1.01506 0.00002 -0.00017 0.00063 0.00046 -1.01460 D7 -0.95372 0.00000 -0.00019 0.00045 0.00026 -0.95346 D8 1.13093 -0.00001 -0.00021 0.00039 0.00018 1.13111 D9 -3.04734 0.00000 -0.00023 0.00049 0.00026 -3.04708 D10 3.10797 0.00001 0.00007 0.00002 0.00009 3.10806 D11 -1.05972 0.00001 -0.00002 -0.00008 -0.00010 -1.05982 D12 0.95300 0.00000 -0.00008 -0.00007 -0.00014 0.95286 D13 -1.08052 0.00001 0.00007 0.00001 0.00008 -1.08044 D14 1.03497 0.00001 -0.00002 -0.00010 -0.00011 1.03486 D15 3.04770 0.00001 -0.00007 -0.00008 -0.00016 3.04754 D16 1.03534 -0.00001 0.00006 -0.00036 -0.00029 1.03505 D17 -3.13235 -0.00001 -0.00003 -0.00046 -0.00049 -3.13284 D18 -1.11962 -0.00001 -0.00008 -0.00045 -0.00053 -1.12016 D19 -1.78561 0.00000 0.00042 -0.00051 -0.00009 -1.78569 D20 1.32424 -0.00002 0.00016 -0.00075 -0.00059 1.32365 D21 2.36660 0.00001 0.00045 -0.00044 0.00001 2.36661 D22 -0.80673 -0.00001 0.00019 -0.00068 -0.00049 -0.80723 D23 0.21686 0.00003 0.00047 -0.00013 0.00034 0.21720 D24 -2.95647 0.00001 0.00020 -0.00036 -0.00016 -2.95663 D25 -2.67709 0.00001 -0.00007 0.00093 0.00086 -2.67623 D26 -0.54959 0.00002 -0.00007 0.00116 0.00109 -0.54850 D27 1.58198 -0.00002 -0.00014 0.00064 0.00049 1.58248 D28 3.11856 -0.00001 -0.00002 0.00025 0.00023 3.11879 D29 -1.09493 -0.00001 -0.00007 0.00021 0.00014 -1.09479 D30 1.03458 -0.00001 -0.00004 0.00023 0.00019 1.03477 D31 1.02047 0.00001 0.00012 0.00046 0.00058 1.02105 D32 3.09017 0.00000 0.00007 0.00042 0.00049 3.09066 D33 -1.06351 0.00001 0.00010 0.00044 0.00055 -1.06297 D34 -1.03096 0.00001 0.00021 0.00036 0.00058 -1.03038 D35 1.03874 0.00000 0.00016 0.00032 0.00049 1.03923 D36 -3.11494 0.00001 0.00019 0.00035 0.00054 -3.11439 D37 -0.04093 -0.00001 -0.00006 -0.00041 -0.00048 -0.04140 D38 3.13232 0.00001 0.00020 -0.00017 0.00003 3.13235 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000892 0.001800 YES RMS Displacement 0.000292 0.001200 YES Predicted change in Energy=-9.978330D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5326 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5375 -DE/DX = 0.0 ! ! R3 R(1,13) 1.5505 -DE/DX = 0.0 ! ! R4 R(1,17) 1.4467 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0948 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0945 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0933 -DE/DX = 0.0 ! ! R8 R(6,7) 1.5342 -DE/DX = 0.0 ! ! R9 R(6,11) 1.0941 -DE/DX = 0.0 ! ! R10 R(6,12) 1.0974 -DE/DX = 0.0 ! ! R11 R(7,8) 1.0946 -DE/DX = 0.0 ! ! R12 R(7,9) 1.0995 -DE/DX = 0.0 ! ! R13 R(7,10) 1.095 -DE/DX = 0.0 ! ! R14 R(13,14) 1.3451 -DE/DX = 0.0 ! ! R15 R(13,16) 1.2086 -DE/DX = -0.0001 ! ! R16 R(14,15) 0.9828 -DE/DX = 0.0 ! ! R17 R(17,18) 0.9711 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.5081 -DE/DX = 0.0 ! ! A2 A(2,1,13) 108.0252 -DE/DX = 0.0 ! ! A3 A(2,1,17) 106.1116 -DE/DX = 0.0 ! ! A4 A(6,1,13) 110.2868 -DE/DX = 0.0 ! ! A5 A(6,1,17) 112.0109 -DE/DX = 0.0 ! ! A6 A(13,1,17) 108.7187 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.4291 -DE/DX = 0.0 ! ! A8 A(1,2,4) 109.8039 -DE/DX = 0.0 ! ! A9 A(1,2,5) 110.1422 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.368 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.6092 -DE/DX = 0.0 ! ! A12 A(4,2,5) 109.4519 -DE/DX = 0.0 ! ! A13 A(1,6,7) 115.1041 -DE/DX = 0.0 ! ! A14 A(1,6,11) 107.0773 -DE/DX = 0.0 ! ! A15 A(1,6,12) 107.8921 -DE/DX = 0.0 ! ! A16 A(7,6,11) 108.901 -DE/DX = 0.0 ! ! A17 A(7,6,12) 110.1766 -DE/DX = 0.0 ! ! A18 A(11,6,12) 107.3876 -DE/DX = 0.0 ! ! A19 A(6,7,8) 110.1482 -DE/DX = 0.0 ! ! A20 A(6,7,9) 112.9791 -DE/DX = 0.0 ! ! A21 A(6,7,10) 111.3498 -DE/DX = 0.0 ! ! A22 A(8,7,9) 106.2048 -DE/DX = 0.0 ! ! A23 A(8,7,10) 107.6906 -DE/DX = 0.0 ! ! A24 A(9,7,10) 108.2045 -DE/DX = 0.0 ! ! A25 A(1,13,14) 113.9814 -DE/DX = 0.0 ! ! A26 A(1,13,16) 123.1129 -DE/DX = 0.0 ! ! A27 A(14,13,16) 122.8794 -DE/DX = 0.0 ! ! A28 A(13,14,15) 105.3657 -DE/DX = 0.0 ! ! A29 A(1,17,18) 108.0152 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -176.8614 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -57.4199 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 63.1829 -DE/DX = 0.0 ! ! D4 D(13,1,2,3) 61.7971 -DE/DX = 0.0 ! ! D5 D(13,1,2,4) -178.7614 -DE/DX = 0.0 ! ! D6 D(13,1,2,5) -58.1586 -DE/DX = 0.0 ! ! D7 D(17,1,2,3) -54.6441 -DE/DX = 0.0 ! ! D8 D(17,1,2,4) 64.7974 -DE/DX = 0.0 ! ! D9 D(17,1,2,5) -174.5997 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 178.0736 -DE/DX = 0.0 ! ! D11 D(2,1,6,11) -60.7176 -DE/DX = 0.0 ! ! D12 D(2,1,6,12) 54.6031 -DE/DX = 0.0 ! ! D13 D(13,1,6,7) -61.9092 -DE/DX = 0.0 ! ! D14 D(13,1,6,11) 59.2996 -DE/DX = 0.0 ! ! D15 D(13,1,6,12) 174.6203 -DE/DX = 0.0 ! ! D16 D(17,1,6,7) 59.3208 -DE/DX = 0.0 ! ! D17 D(17,1,6,11) -179.4704 -DE/DX = 0.0 ! ! D18 D(17,1,6,12) -64.1498 -DE/DX = 0.0 ! ! D19 D(2,1,13,14) -102.3078 -DE/DX = 0.0 ! ! D20 D(2,1,13,16) 75.8735 -DE/DX = 0.0 ! ! D21 D(6,1,13,14) 135.5962 -DE/DX = 0.0 ! ! D22 D(6,1,13,16) -46.2225 -DE/DX = 0.0 ! ! D23 D(17,1,13,14) 12.4253 -DE/DX = 0.0 ! ! D24 D(17,1,13,16) -169.3933 -DE/DX = 0.0 ! ! D25 D(2,1,17,18) -153.3859 -DE/DX = 0.0 ! ! D26 D(6,1,17,18) -31.489 -DE/DX = 0.0 ! ! D27 D(13,1,17,18) 90.641 -DE/DX = 0.0 ! ! D28 D(1,6,7,8) 178.6801 -DE/DX = 0.0 ! ! D29 D(1,6,7,9) -62.7346 -DE/DX = 0.0 ! ! D30 D(1,6,7,10) 59.2771 -DE/DX = 0.0 ! ! D31 D(11,6,7,8) 58.4683 -DE/DX = 0.0 ! ! D32 D(11,6,7,9) 177.0536 -DE/DX = 0.0 ! ! D33 D(11,6,7,10) -60.9347 -DE/DX = 0.0 ! ! D34 D(12,6,7,8) -59.0696 -DE/DX = 0.0 ! ! D35 D(12,6,7,9) 59.5157 -DE/DX = 0.0 ! ! D36 D(12,6,7,10) -178.4726 -DE/DX = 0.0 ! ! D37 D(1,13,14,15) -2.345 -DE/DX = 0.0 ! ! D38 D(16,13,14,15) 179.4688 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.066437 -0.046450 0.026392 2 6 0 0.027204 -0.009343 1.557994 3 1 0 1.043036 -0.005582 1.966309 4 1 0 -0.482903 0.898813 1.893958 5 1 0 -0.500109 -0.886545 1.942461 6 6 0 -1.346485 0.025842 -0.575610 7 6 0 -1.400774 0.041187 -2.108743 8 1 0 -2.440759 0.069844 -2.448911 9 1 0 -0.910257 0.922309 -2.546822 10 1 0 -0.936451 -0.855163 -2.533086 11 1 0 -1.896427 -0.846547 -0.210217 12 1 0 -1.840336 0.918130 -0.170435 13 6 0 0.767531 -1.360788 -0.403893 14 8 0 2.044417 -1.196997 -0.793690 15 1 0 2.211041 -0.229930 -0.740122 16 8 0 0.228157 -2.441462 -0.360868 17 8 0 0.887459 1.072712 -0.381410 18 1 0 0.608705 1.340859 -1.272115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532554 0.000000 3 H 2.172255 1.094829 0.000000 4 H 2.164047 1.094453 1.775290 0.000000 5 H 2.167499 1.093324 1.777065 1.786099 0.000000 6 C 1.537525 2.537819 3.488861 2.758010 2.808822 7 C 2.592140 3.935306 4.751889 4.195191 4.252545 8 H 3.525151 4.706634 5.624650 4.835381 4.895402 9 H 2.917852 4.312346 5.004467 4.461358 4.857349 10 H 2.865437 4.287304 4.988458 4.783394 4.496877 11 H 2.132833 2.743691 3.752990 3.077643 2.566189 12 H 2.145912 2.708390 3.705773 2.470773 3.085026 13 C 1.550536 2.494692 2.744147 3.456805 2.708725 14 O 2.430781 3.318145 3.168569 4.243020 3.749335 15 H 2.284849 3.177915 2.956237 3.933164 3.870107 16 O 2.431503 3.104452 3.466020 4.092345 2.872885 17 O 1.446687 2.381631 2.588186 2.661847 3.341318 18 H 1.976057 3.189154 3.533969 3.378022 4.065009 6 7 8 9 10 6 C 0.000000 7 C 1.534171 0.000000 8 H 2.169938 1.094580 0.000000 9 H 2.208988 1.099498 1.754628 0.000000 10 H 2.185409 1.095037 1.767956 1.777718 0.000000 11 H 1.094080 2.153635 2.479480 3.092104 2.513433 12 H 1.097374 2.172390 2.504306 2.551917 3.089287 13 C 2.534027 3.094122 4.064718 3.552415 2.773567 14 O 3.611248 3.889962 4.945852 4.036710 3.468130 15 H 3.570501 3.871930 4.964783 3.786070 3.675914 16 O 2.934826 3.445581 4.217784 4.170053 2.931073 17 O 2.474703 3.046922 4.044421 2.818406 3.416586 18 H 2.457063 2.535173 3.507073 2.026650 2.966490 11 12 13 14 15 11 H 0.000000 12 H 1.766016 0.000000 13 C 2.720041 3.471158 0.000000 14 O 3.999188 4.466935 1.345068 0.000000 15 H 4.187160 4.249263 1.864300 0.982777 0.000000 16 O 2.660885 3.949910 1.208566 2.243842 2.994418 17 O 3.385688 2.740304 2.436558 2.580718 1.891408 18 H 3.491140 2.718492 2.842170 2.954805 2.306052 16 17 18 16 O 0.000000 17 O 3.575545 0.000000 18 H 3.909110 0.971062 0.000000 Stoichiometry C5H10O3 Framework group C1[X(C5H10O3)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.066298 0.567735 -0.048744 2 6 0 -0.489435 1.734848 -0.871987 3 1 0 -1.453643 2.061600 -0.469265 4 1 0 0.204895 2.579954 -0.832877 5 1 0 -0.631491 1.428160 -1.911756 6 6 0 1.456937 0.139392 -0.545363 7 6 0 2.111788 -0.995766 0.252300 8 1 0 3.083344 -1.250552 -0.182750 9 1 0 2.305971 -0.727192 1.300660 10 1 0 1.494088 -1.899862 0.239541 11 1 0 1.342573 -0.178766 -1.585895 12 1 0 2.103702 1.025912 -0.542705 13 6 0 -0.931195 -0.614312 -0.157994 14 8 0 -1.712989 -0.771803 0.925151 15 1 0 -1.416080 -0.085306 1.562661 16 8 0 -1.023718 -1.311437 -1.140891 17 8 0 0.097440 1.023598 1.323889 18 1 0 0.794417 0.531811 1.787925 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2940369 1.8311132 1.5996113 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18672 -19.18191 -19.12980 -10.31075 -10.26827 Alpha occ. eigenvalues -- -10.20293 -10.19715 -10.19188 -1.09945 -1.04716 Alpha occ. eigenvalues -- -1.01278 -0.80991 -0.75396 -0.66047 -0.63172 Alpha occ. eigenvalues -- -0.59266 -0.55427 -0.50264 -0.46443 -0.46227 Alpha occ. eigenvalues -- -0.43740 -0.42890 -0.40860 -0.40175 -0.40080 Alpha occ. eigenvalues -- -0.37647 -0.36866 -0.35303 -0.34399 -0.33258 Alpha occ. eigenvalues -- -0.30814 -0.25623 Alpha virt. eigenvalues -- 0.01122 0.04231 0.09990 0.11259 0.12329 Alpha virt. eigenvalues -- 0.13318 0.14356 0.15728 0.17508 0.18790 Alpha virt. eigenvalues -- 0.18974 0.20654 0.21499 0.22337 0.24485 Alpha virt. eigenvalues -- 0.27123 0.34699 0.39758 0.48395 0.49766 Alpha virt. eigenvalues -- 0.53287 0.54653 0.56759 0.58491 0.60994 Alpha virt. eigenvalues -- 0.61940 0.64033 0.67170 0.68332 0.71049 Alpha virt. eigenvalues -- 0.74165 0.76792 0.78672 0.79614 0.80696 Alpha virt. eigenvalues -- 0.84484 0.86748 0.87663 0.88991 0.90487 Alpha virt. eigenvalues -- 0.91283 0.93354 0.94794 0.95217 0.97015 Alpha virt. eigenvalues -- 0.99148 0.99749 1.07049 1.07643 1.09681 Alpha virt. eigenvalues -- 1.11031 1.14501 1.19323 1.23211 1.30535 Alpha virt. eigenvalues -- 1.33274 1.41732 1.43009 1.46618 1.54236 Alpha virt. eigenvalues -- 1.56056 1.59895 1.65774 1.70193 1.73602 Alpha virt. eigenvalues -- 1.75802 1.77742 1.78384 1.80467 1.84761 Alpha virt. eigenvalues -- 1.86201 1.89864 1.92354 1.93819 1.94421 Alpha virt. eigenvalues -- 1.97660 2.01353 2.05223 2.07512 2.14137 Alpha virt. eigenvalues -- 2.18212 2.20100 2.24436 2.26499 2.30062 Alpha virt. eigenvalues -- 2.34503 2.36721 2.39359 2.45563 2.48134 Alpha virt. eigenvalues -- 2.58027 2.60749 2.61746 2.65094 2.74592 Alpha virt. eigenvalues -- 2.77696 2.85834 2.92916 3.01435 3.12377 Alpha virt. eigenvalues -- 3.79244 4.00494 4.14484 4.23834 4.32232 Alpha virt. eigenvalues -- 4.39446 4.43914 4.72657 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.008609 0.366623 -0.025803 -0.026472 -0.030526 0.357111 2 C 0.366623 5.141928 0.362894 0.365616 0.363883 -0.049413 3 H -0.025803 0.362894 0.550868 -0.028126 -0.025294 0.005411 4 H -0.026472 0.365616 -0.028126 0.550876 -0.024849 -0.007413 5 H -0.030526 0.363883 -0.025294 -0.024849 0.534399 -0.002585 6 C 0.357111 -0.049413 0.005411 -0.007413 -0.002585 5.078145 7 C -0.034221 0.004737 -0.000164 0.000001 -0.000022 0.354372 8 H 0.004043 -0.000101 0.000002 -0.000005 -0.000003 -0.025495 9 H -0.005440 -0.000002 0.000000 0.000003 0.000001 -0.037775 10 H -0.007336 0.000066 0.000002 -0.000001 -0.000005 -0.031962 11 H -0.029317 -0.002443 -0.000071 -0.000088 0.002840 0.359685 12 H -0.036133 -0.007429 -0.000026 0.005248 0.000045 0.366820 13 C 0.291519 -0.052178 -0.004159 0.004280 0.000367 -0.043198 14 O -0.086344 -0.002001 0.002053 -0.000098 0.000175 0.002210 15 H -0.006319 0.000561 0.000909 -0.000099 -0.000125 0.001506 16 O -0.085781 0.000431 -0.000087 -0.000041 0.003818 0.001348 17 O 0.170643 -0.054902 -0.000214 0.000653 0.003439 -0.039508 18 H -0.027186 0.007149 -0.000237 -0.000042 -0.000265 -0.011418 7 8 9 10 11 12 1 C -0.034221 0.004043 -0.005440 -0.007336 -0.029317 -0.036133 2 C 0.004737 -0.000101 -0.000002 0.000066 -0.002443 -0.007429 3 H -0.000164 0.000002 0.000000 0.000002 -0.000071 -0.000026 4 H 0.000001 -0.000005 0.000003 -0.000001 -0.000088 0.005248 5 H -0.000022 -0.000003 0.000001 -0.000005 0.002840 0.000045 6 C 0.354372 -0.025495 -0.037775 -0.031962 0.359685 0.366820 7 C 5.117417 0.375595 0.362771 0.375940 -0.031357 -0.040845 8 H 0.375595 0.541598 -0.029931 -0.025560 -0.003431 -0.002531 9 H 0.362771 -0.029931 0.600341 -0.031991 0.005074 -0.003720 10 H 0.375940 -0.025560 -0.031991 0.528874 -0.003788 0.004893 11 H -0.031357 -0.003431 0.005074 -0.003788 0.548242 -0.030630 12 H -0.040845 -0.002531 -0.003720 0.004893 -0.030630 0.593710 13 C -0.005970 -0.000059 -0.000250 0.008097 -0.004671 0.005045 14 O 0.000252 0.000000 -0.000044 -0.000434 0.000218 -0.000080 15 H 0.000173 0.000002 -0.000151 -0.000062 -0.000161 -0.000051 16 O -0.002315 0.000002 0.000063 0.003099 0.008853 0.000102 17 O -0.003873 0.000129 0.001062 -0.000089 0.003432 -0.000353 18 H 0.009757 -0.000436 0.011562 -0.000260 0.000272 -0.000342 13 14 15 16 17 18 1 C 0.291519 -0.086344 -0.006319 -0.085781 0.170643 -0.027186 2 C -0.052178 -0.002001 0.000561 0.000431 -0.054902 0.007149 3 H -0.004159 0.002053 0.000909 -0.000087 -0.000214 -0.000237 4 H 0.004280 -0.000098 -0.000099 -0.000041 0.000653 -0.000042 5 H 0.000367 0.000175 -0.000125 0.003818 0.003439 -0.000265 6 C -0.043198 0.002210 0.001506 0.001348 -0.039508 -0.011418 7 C -0.005970 0.000252 0.000173 -0.002315 -0.003873 0.009757 8 H -0.000059 0.000000 0.000002 0.000002 0.000129 -0.000436 9 H -0.000250 -0.000044 -0.000151 0.000063 0.001062 0.011562 10 H 0.008097 -0.000434 -0.000062 0.003099 -0.000089 -0.000260 11 H -0.004671 0.000218 -0.000161 0.008853 0.003432 0.000272 12 H 0.005045 -0.000080 -0.000051 0.000102 -0.000353 -0.000342 13 C 4.441664 0.281229 -0.032248 0.554036 -0.035971 0.001137 14 O 0.281229 8.253451 0.215898 -0.066967 -0.020542 0.001677 15 H -0.032248 0.215898 0.340998 0.004043 0.052092 -0.001938 16 O 0.554036 -0.066967 0.004043 8.045613 0.001754 -0.000016 17 O -0.035971 -0.020542 0.052092 0.001754 8.360637 0.229614 18 H 0.001137 0.001677 -0.001938 -0.000016 0.229614 0.373540 Mulliken charges: 1 1 C 0.202332 2 C -0.445420 3 H 0.162041 4 H 0.160558 5 H 0.174708 6 C -0.277842 7 C -0.482246 8 H 0.166180 9 H 0.128428 10 H 0.180518 11 H 0.177342 12 H 0.146278 13 C 0.591330 14 O -0.580654 15 H 0.424972 16 O -0.467956 17 O -0.668001 18 H 0.407432 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.202332 2 C 0.051887 6 C 0.045777 7 C -0.007120 13 C 0.591330 14 O -0.155681 16 O -0.467956 17 O -0.260569 Electronic spatial extent (au): = 948.8899 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.9061 Y= 2.0180 Z= 1.6137 Tot= 3.8887 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.7097 YY= -52.7343 ZZ= -47.0763 XY= -4.6228 XZ= -0.5177 YZ= -3.8895 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7971 YY= -3.2275 ZZ= 2.4305 XY= -4.6228 XZ= -0.5177 YZ= -3.8895 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5982 YYY= 0.3574 ZZZ= 15.8232 XYY= 2.6202 XXY= 6.1773 XXZ= 3.6456 XZZ= 0.8792 YZZ= 1.8432 YYZ= 0.3157 XYZ= 1.9735 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -532.7783 YYYY= -390.1635 ZZZZ= -241.8719 XXXY= -5.9557 XXXZ= -3.5265 YYYX= 3.8408 YYYZ= -1.8492 ZZZX= -3.2578 ZZZY= 2.5493 XXYY= -157.0807 XXZZ= -128.1462 YYZZ= -120.7677 XXYZ= 6.9411 YYXZ= -3.6213 ZZXY= -0.9333 N-N= 4.150464708197D+02 E-N=-1.816730783486D+03 KE= 4.184496213718D+02 B after Tr= -0.096535 0.060392 -0.073920 Rot= 0.999564 -0.013995 -0.008436 -0.024612 Ang= -3.39 deg. Final structure in terms of initial Z-matrix: C C,1,B1 H,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 H,2,B4,1,A3,3,D2,0 C,1,B5,2,A4,3,D3,0 C,6,B6,1,A5,2,D4,0 H,7,B7,6,A6,1,D5,0 H,7,B8,6,A7,1,D6,0 H,7,B9,6,A8,1,D7,0 H,6,B10,1,A9,2,D8,0 H,6,B11,1,A10,2,D9,0 C,1,B12,2,A11,3,D10,0 O,13,B13,1,A12,2,D11,0 H,14,B14,13,A13,1,D12,0 O,13,B15,1,A14,2,D13,0 O,1,B16,2,A15,3,D14,0 H,17,B17,1,A16,2,D15,0 Variables: B1=1.53255369 B2=1.09482863 B3=1.09445335 B4=1.09332409 B5=1.53752487 B6=1.53417082 B7=1.09457966 B8=1.09949832 B9=1.09503699 B10=1.09407992 B11=1.09737449 B12=1.55053581 B13=1.34506807 B14=0.98277731 B15=1.20856589 B16=1.44668698 B17=0.97106194 A1=110.42908771 A2=109.80392023 A3=110.14221607 A4=111.50809795 A5=115.10406889 A6=110.14815164 A7=112.97905399 A8=111.34980835 A9=107.07731426 A10=107.89208028 A11=108.02515858 A12=113.98143493 A13=105.36573624 A14=123.11289617 A15=106.11159063 A16=108.01519168 D1=119.44151746 D2=-119.95564708 D3=-176.8614051 D4=178.07363569 D5=178.6801419 D6=-62.73462935 D7=59.27706538 D8=-60.71756576 D9=54.60308968 D10=61.79706294 D11=-102.30782406 D12=-2.34499215 D13=75.87352841 D14=-54.64408366 D15=-153.38585826 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C5H10O3\SBLOCK\24-Jan-2018\0 \\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\Chiral 1A H Bond\\0,1\ C,0.080161789,-0.0280021041,0.0122656115\C,0.040928775,0.0091053084,1. 5438675906\H,1.0567606257,0.0128660345,1.9521827194\H,-0.4691782561,0. 9172610867,1.8798319176\H,-0.4863843966,-0.8680967826,1.9283345955\C,- 1.3327608885,0.0442905772,-0.5897360589\C,-1.3870499266,0.0596349049,- 2.122869239\H,-2.4270348872,0.0882923018,-2.4630378348\H,-0.8965330121 ,0.9407569642,-2.5609487104\H,-0.9227264064,-0.8367146795,-2.547212380 6\H,-1.8827024776,-0.8280989204,-0.2243435605\H,-1.8266113229,0.936577 6381,-0.1845616317\C,0.7812550734,-1.3423400963,-0.4180193591\O,2.0581 414549,-1.1785486324,-0.807816262\H,2.2247657355,-0.2114818817,-0.7542 486515\O,0.241881656,-2.4230142922,-0.3749948244\O,0.9011829317,1.0911 60532,-0.3955364108\H,0.6224295167,1.3593069747,-1.286241363\\Version= EM64L-G09RevD.01\State=1-A\HF=-422.2333043\RMSD=2.685e-09\RMSF=3.861e- 05\Dipole=-0.5035979,1.4309289,-0.1986703\Quadrupole=1.4517277,-4.9010 766,3.4493488,1.0386039,0.2616995,-2.2022446\PG=C01 [X(C5H10O3)]\\@ VIRTUE IS LEARNED AT YOUR MOTHER'S KNEE, VICES ARE PICKED UP AT SOME OTHER JOINT. Job cpu time: 0 days 0 hours 13 minutes 35.6 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 10:56:55 2018. 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-13362/200968/Gau-11250.chk" ---------------- Chiral 1A H Bond ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0664374392,-0.0464501886,0.0263921553 C,0,0.0272044252,-0.0093427762,1.5579941344 H,0,1.0430362759,-0.0055820501,1.9663092632 H,0,-0.4829026058,0.8988130021,1.8939584614 H,0,-0.5001087464,-0.8865448672,1.9424611393 C,0,-1.3464852382,0.0258424926,-0.5756095151 C,0,-1.4007742764,0.0411868203,-2.1087426952 H,0,-2.440759237,0.0698442172,-2.448911291 H,0,-0.9102573619,0.9223088796,-2.5468221666 H,0,-0.9364507562,-0.8551627641,-2.5330858368 H,0,-1.8964268274,-0.846547005,-0.2102170167 H,0,-1.8403356727,0.9181295535,-0.1704350879 C,0,0.7675307237,-1.3607881809,-0.4038928153 O,0,2.0444171051,-1.196996717,-0.7936897182 H,0,2.2110413857,-0.2299299663,-0.7401221077 O,0,0.2281573062,-2.4414623768,-0.3608682806 O,0,0.887458582,1.0727124474,-0.381409867 H,0,0.6087051669,1.3408588901,-1.2721148193 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5326 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5375 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.5505 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.4467 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0948 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0945 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0933 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.5342 calculate D2E/DX2 analytically ! ! R9 R(6,11) 1.0941 calculate D2E/DX2 analytically ! ! R10 R(6,12) 1.0974 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.0946 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.0995 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.095 calculate D2E/DX2 analytically ! ! R14 R(13,14) 1.3451 calculate D2E/DX2 analytically ! ! R15 R(13,16) 1.2086 calculate D2E/DX2 analytically ! ! R16 R(14,15) 0.9828 calculate D2E/DX2 analytically ! ! R17 R(17,18) 0.9711 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.5081 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 108.0252 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 106.1116 calculate D2E/DX2 analytically ! ! A4 A(6,1,13) 110.2868 calculate D2E/DX2 analytically ! ! A5 A(6,1,17) 112.0109 calculate D2E/DX2 analytically ! ! A6 A(13,1,17) 108.7187 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.4291 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 109.8039 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 110.1422 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 108.368 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 108.6092 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 109.4519 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 115.1041 calculate D2E/DX2 analytically ! ! A14 A(1,6,11) 107.0773 calculate D2E/DX2 analytically ! ! A15 A(1,6,12) 107.8921 calculate D2E/DX2 analytically ! ! A16 A(7,6,11) 108.901 calculate D2E/DX2 analytically ! ! A17 A(7,6,12) 110.1766 calculate D2E/DX2 analytically ! ! A18 A(11,6,12) 107.3876 calculate D2E/DX2 analytically ! ! A19 A(6,7,8) 110.1482 calculate D2E/DX2 analytically ! ! A20 A(6,7,9) 112.9791 calculate D2E/DX2 analytically ! ! A21 A(6,7,10) 111.3498 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 106.2048 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 107.6906 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 108.2045 calculate D2E/DX2 analytically ! ! A25 A(1,13,14) 113.9814 calculate D2E/DX2 analytically ! ! A26 A(1,13,16) 123.1129 calculate D2E/DX2 analytically ! ! A27 A(14,13,16) 122.8794 calculate D2E/DX2 analytically ! ! A28 A(13,14,15) 105.3657 calculate D2E/DX2 analytically ! ! A29 A(1,17,18) 108.0152 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -176.8614 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) -57.4199 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) 63.1829 calculate D2E/DX2 analytically ! ! D4 D(13,1,2,3) 61.7971 calculate D2E/DX2 analytically ! ! D5 D(13,1,2,4) -178.7614 calculate D2E/DX2 analytically ! ! D6 D(13,1,2,5) -58.1586 calculate D2E/DX2 analytically ! ! D7 D(17,1,2,3) -54.6441 calculate D2E/DX2 analytically ! ! D8 D(17,1,2,4) 64.7974 calculate D2E/DX2 analytically ! ! D9 D(17,1,2,5) -174.5997 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) 178.0736 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,11) -60.7176 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,12) 54.6031 calculate D2E/DX2 analytically ! ! D13 D(13,1,6,7) -61.9092 calculate D2E/DX2 analytically ! ! D14 D(13,1,6,11) 59.2996 calculate D2E/DX2 analytically ! ! D15 D(13,1,6,12) 174.6203 calculate D2E/DX2 analytically ! ! D16 D(17,1,6,7) 59.3208 calculate D2E/DX2 analytically ! ! D17 D(17,1,6,11) -179.4704 calculate D2E/DX2 analytically ! ! D18 D(17,1,6,12) -64.1498 calculate D2E/DX2 analytically ! ! D19 D(2,1,13,14) -102.3078 calculate D2E/DX2 analytically ! ! D20 D(2,1,13,16) 75.8735 calculate D2E/DX2 analytically ! ! D21 D(6,1,13,14) 135.5962 calculate D2E/DX2 analytically ! ! D22 D(6,1,13,16) -46.2225 calculate D2E/DX2 analytically ! ! D23 D(17,1,13,14) 12.4253 calculate D2E/DX2 analytically ! ! D24 D(17,1,13,16) -169.3933 calculate D2E/DX2 analytically ! ! D25 D(2,1,17,18) -153.3859 calculate D2E/DX2 analytically ! ! D26 D(6,1,17,18) -31.489 calculate D2E/DX2 analytically ! ! D27 D(13,1,17,18) 90.641 calculate D2E/DX2 analytically ! ! D28 D(1,6,7,8) 178.6801 calculate D2E/DX2 analytically ! ! D29 D(1,6,7,9) -62.7346 calculate D2E/DX2 analytically ! ! D30 D(1,6,7,10) 59.2771 calculate D2E/DX2 analytically ! ! D31 D(11,6,7,8) 58.4683 calculate D2E/DX2 analytically ! ! D32 D(11,6,7,9) 177.0536 calculate D2E/DX2 analytically ! ! D33 D(11,6,7,10) -60.9347 calculate D2E/DX2 analytically ! ! D34 D(12,6,7,8) -59.0696 calculate D2E/DX2 analytically ! ! D35 D(12,6,7,9) 59.5157 calculate D2E/DX2 analytically ! ! D36 D(12,6,7,10) -178.4726 calculate D2E/DX2 analytically ! ! D37 D(1,13,14,15) -2.345 calculate D2E/DX2 analytically ! ! D38 D(16,13,14,15) 179.4688 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 0.066437 -0.046450 0.026392 2 6 0 0.027204 -0.009343 1.557994 3 1 0 1.043036 -0.005582 1.966309 4 1 0 -0.482903 0.898813 1.893958 5 1 0 -0.500109 -0.886545 1.942461 6 6 0 -1.346485 0.025842 -0.575610 7 6 0 -1.400774 0.041187 -2.108743 8 1 0 -2.440759 0.069844 -2.448911 9 1 0 -0.910257 0.922309 -2.546822 10 1 0 -0.936451 -0.855163 -2.533086 11 1 0 -1.896427 -0.846547 -0.210217 12 1 0 -1.840336 0.918130 -0.170435 13 6 0 0.767531 -1.360788 -0.403893 14 8 0 2.044417 -1.196997 -0.793690 15 1 0 2.211041 -0.229930 -0.740122 16 8 0 0.228157 -2.441462 -0.360868 17 8 0 0.887459 1.072712 -0.381410 18 1 0 0.608705 1.340859 -1.272115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532554 0.000000 3 H 2.172255 1.094829 0.000000 4 H 2.164047 1.094453 1.775290 0.000000 5 H 2.167499 1.093324 1.777065 1.786099 0.000000 6 C 1.537525 2.537819 3.488861 2.758010 2.808822 7 C 2.592140 3.935306 4.751889 4.195191 4.252545 8 H 3.525151 4.706634 5.624650 4.835381 4.895402 9 H 2.917852 4.312346 5.004467 4.461358 4.857349 10 H 2.865437 4.287304 4.988458 4.783394 4.496877 11 H 2.132833 2.743691 3.752990 3.077643 2.566189 12 H 2.145912 2.708390 3.705773 2.470773 3.085026 13 C 1.550536 2.494692 2.744147 3.456805 2.708725 14 O 2.430781 3.318145 3.168569 4.243020 3.749335 15 H 2.284849 3.177915 2.956237 3.933164 3.870107 16 O 2.431503 3.104452 3.466020 4.092345 2.872885 17 O 1.446687 2.381631 2.588186 2.661847 3.341318 18 H 1.976057 3.189154 3.533969 3.378022 4.065009 6 7 8 9 10 6 C 0.000000 7 C 1.534171 0.000000 8 H 2.169938 1.094580 0.000000 9 H 2.208988 1.099498 1.754628 0.000000 10 H 2.185409 1.095037 1.767956 1.777718 0.000000 11 H 1.094080 2.153635 2.479480 3.092104 2.513433 12 H 1.097374 2.172390 2.504306 2.551917 3.089287 13 C 2.534027 3.094122 4.064718 3.552415 2.773567 14 O 3.611248 3.889962 4.945852 4.036710 3.468130 15 H 3.570501 3.871930 4.964783 3.786070 3.675914 16 O 2.934826 3.445581 4.217784 4.170053 2.931073 17 O 2.474703 3.046922 4.044421 2.818406 3.416586 18 H 2.457063 2.535173 3.507073 2.026650 2.966490 11 12 13 14 15 11 H 0.000000 12 H 1.766016 0.000000 13 C 2.720041 3.471158 0.000000 14 O 3.999188 4.466935 1.345068 0.000000 15 H 4.187160 4.249263 1.864300 0.982777 0.000000 16 O 2.660885 3.949910 1.208566 2.243842 2.994418 17 O 3.385688 2.740304 2.436558 2.580718 1.891408 18 H 3.491140 2.718492 2.842170 2.954805 2.306052 16 17 18 16 O 0.000000 17 O 3.575545 0.000000 18 H 3.909110 0.971062 0.000000 Stoichiometry C5H10O3 Framework group C1[X(C5H10O3)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.066298 0.567735 -0.048744 2 6 0 -0.489435 1.734848 -0.871987 3 1 0 -1.453643 2.061600 -0.469265 4 1 0 0.204895 2.579954 -0.832877 5 1 0 -0.631491 1.428160 -1.911756 6 6 0 1.456937 0.139392 -0.545363 7 6 0 2.111788 -0.995766 0.252300 8 1 0 3.083344 -1.250552 -0.182750 9 1 0 2.305971 -0.727192 1.300660 10 1 0 1.494088 -1.899862 0.239541 11 1 0 1.342573 -0.178766 -1.585895 12 1 0 2.103702 1.025912 -0.542705 13 6 0 -0.931195 -0.614312 -0.157994 14 8 0 -1.712989 -0.771803 0.925151 15 1 0 -1.416080 -0.085306 1.562661 16 8 0 -1.023718 -1.311437 -1.140891 17 8 0 0.097440 1.023598 1.323889 18 1 0 0.794417 0.531811 1.787925 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2940369 1.8311132 1.5996113 Standard basis: 6-31G(d) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 264 primitive gaussians, 140 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 415.0464708197 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 2.15D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-13362/200968/Gau-11250.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) = -422.233304253 A.U. after 1 cycles NFock= 1 Conv=0.16D-08 -V/T= 2.0090 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 140 NBasis= 140 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 140 NOA= 32 NOB= 32 NVA= 108 NVB= 108 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 6.06D-15 1.75D-09 XBig12= 4.34D+01 2.83D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.06D-15 1.75D-09 XBig12= 4.13D+00 4.43D-01. 54 vectors produced by pass 2 Test12= 6.06D-15 1.75D-09 XBig12= 4.45D-02 4.07D-02. 54 vectors produced by pass 3 Test12= 6.06D-15 1.75D-09 XBig12= 1.14D-04 1.88D-03. 54 vectors produced by pass 4 Test12= 6.06D-15 1.75D-09 XBig12= 1.28D-07 5.26D-05. 27 vectors produced by pass 5 Test12= 6.06D-15 1.75D-09 XBig12= 1.28D-10 1.47D-06. 3 vectors produced by pass 6 Test12= 6.06D-15 1.75D-09 XBig12= 9.28D-14 4.10D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 300 with 57 vectors. Isotropic polarizability for W= 0.000000 60.03 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18672 -19.18191 -19.12980 -10.31075 -10.26827 Alpha occ. eigenvalues -- -10.20293 -10.19715 -10.19188 -1.09945 -1.04716 Alpha occ. eigenvalues -- -1.01278 -0.80991 -0.75396 -0.66047 -0.63172 Alpha occ. eigenvalues -- -0.59266 -0.55427 -0.50264 -0.46443 -0.46227 Alpha occ. eigenvalues -- -0.43740 -0.42890 -0.40860 -0.40175 -0.40080 Alpha occ. eigenvalues -- -0.37647 -0.36866 -0.35303 -0.34399 -0.33258 Alpha occ. eigenvalues -- -0.30814 -0.25623 Alpha virt. eigenvalues -- 0.01122 0.04231 0.09990 0.11259 0.12329 Alpha virt. eigenvalues -- 0.13318 0.14356 0.15728 0.17508 0.18790 Alpha virt. eigenvalues -- 0.18974 0.20654 0.21499 0.22337 0.24485 Alpha virt. eigenvalues -- 0.27123 0.34699 0.39758 0.48395 0.49766 Alpha virt. eigenvalues -- 0.53287 0.54653 0.56759 0.58491 0.60994 Alpha virt. eigenvalues -- 0.61940 0.64033 0.67170 0.68332 0.71049 Alpha virt. eigenvalues -- 0.74165 0.76792 0.78672 0.79614 0.80696 Alpha virt. eigenvalues -- 0.84484 0.86748 0.87663 0.88991 0.90487 Alpha virt. eigenvalues -- 0.91283 0.93354 0.94794 0.95217 0.97015 Alpha virt. eigenvalues -- 0.99148 0.99749 1.07049 1.07643 1.09681 Alpha virt. eigenvalues -- 1.11031 1.14501 1.19323 1.23211 1.30535 Alpha virt. eigenvalues -- 1.33274 1.41732 1.43009 1.46618 1.54236 Alpha virt. eigenvalues -- 1.56056 1.59895 1.65774 1.70193 1.73602 Alpha virt. eigenvalues -- 1.75802 1.77742 1.78384 1.80467 1.84761 Alpha virt. eigenvalues -- 1.86201 1.89864 1.92354 1.93819 1.94421 Alpha virt. eigenvalues -- 1.97660 2.01353 2.05223 2.07512 2.14137 Alpha virt. eigenvalues -- 2.18212 2.20100 2.24436 2.26499 2.30062 Alpha virt. eigenvalues -- 2.34503 2.36721 2.39359 2.45563 2.48134 Alpha virt. eigenvalues -- 2.58027 2.60749 2.61746 2.65094 2.74592 Alpha virt. eigenvalues -- 2.77696 2.85834 2.92916 3.01435 3.12377 Alpha virt. eigenvalues -- 3.79244 4.00494 4.14485 4.23834 4.32232 Alpha virt. eigenvalues -- 4.39446 4.43914 4.72657 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.008609 0.366623 -0.025803 -0.026472 -0.030526 0.357111 2 C 0.366623 5.141929 0.362894 0.365616 0.363883 -0.049413 3 H -0.025803 0.362894 0.550868 -0.028126 -0.025294 0.005411 4 H -0.026472 0.365616 -0.028126 0.550876 -0.024849 -0.007413 5 H -0.030526 0.363883 -0.025294 -0.024849 0.534399 -0.002585 6 C 0.357111 -0.049413 0.005411 -0.007413 -0.002585 5.078145 7 C -0.034221 0.004737 -0.000164 0.000001 -0.000022 0.354372 8 H 0.004043 -0.000101 0.000002 -0.000005 -0.000003 -0.025495 9 H -0.005440 -0.000002 0.000000 0.000003 0.000001 -0.037775 10 H -0.007336 0.000066 0.000002 -0.000001 -0.000005 -0.031962 11 H -0.029317 -0.002443 -0.000071 -0.000088 0.002840 0.359685 12 H -0.036133 -0.007429 -0.000026 0.005248 0.000045 0.366820 13 C 0.291519 -0.052178 -0.004159 0.004280 0.000367 -0.043198 14 O -0.086344 -0.002001 0.002053 -0.000098 0.000175 0.002210 15 H -0.006319 0.000561 0.000909 -0.000099 -0.000125 0.001506 16 O -0.085781 0.000431 -0.000087 -0.000041 0.003818 0.001348 17 O 0.170643 -0.054902 -0.000214 0.000653 0.003439 -0.039508 18 H -0.027186 0.007149 -0.000237 -0.000042 -0.000265 -0.011418 7 8 9 10 11 12 1 C -0.034221 0.004043 -0.005440 -0.007336 -0.029317 -0.036133 2 C 0.004737 -0.000101 -0.000002 0.000066 -0.002443 -0.007429 3 H -0.000164 0.000002 0.000000 0.000002 -0.000071 -0.000026 4 H 0.000001 -0.000005 0.000003 -0.000001 -0.000088 0.005248 5 H -0.000022 -0.000003 0.000001 -0.000005 0.002840 0.000045 6 C 0.354372 -0.025495 -0.037775 -0.031962 0.359685 0.366820 7 C 5.117416 0.375595 0.362771 0.375940 -0.031357 -0.040845 8 H 0.375595 0.541598 -0.029931 -0.025560 -0.003431 -0.002531 9 H 0.362771 -0.029931 0.600341 -0.031991 0.005074 -0.003720 10 H 0.375940 -0.025560 -0.031991 0.528874 -0.003788 0.004893 11 H -0.031357 -0.003431 0.005074 -0.003788 0.548242 -0.030630 12 H -0.040845 -0.002531 -0.003720 0.004893 -0.030630 0.593710 13 C -0.005970 -0.000059 -0.000250 0.008097 -0.004671 0.005045 14 O 0.000252 0.000000 -0.000044 -0.000434 0.000218 -0.000080 15 H 0.000173 0.000002 -0.000151 -0.000062 -0.000161 -0.000051 16 O -0.002315 0.000002 0.000063 0.003099 0.008853 0.000102 17 O -0.003873 0.000129 0.001062 -0.000089 0.003432 -0.000353 18 H 0.009757 -0.000436 0.011562 -0.000260 0.000272 -0.000342 13 14 15 16 17 18 1 C 0.291519 -0.086344 -0.006319 -0.085781 0.170643 -0.027186 2 C -0.052178 -0.002001 0.000561 0.000431 -0.054902 0.007149 3 H -0.004159 0.002053 0.000909 -0.000087 -0.000214 -0.000237 4 H 0.004280 -0.000098 -0.000099 -0.000041 0.000653 -0.000042 5 H 0.000367 0.000175 -0.000125 0.003818 0.003439 -0.000265 6 C -0.043198 0.002210 0.001506 0.001348 -0.039508 -0.011418 7 C -0.005970 0.000252 0.000173 -0.002315 -0.003873 0.009757 8 H -0.000059 0.000000 0.000002 0.000002 0.000129 -0.000436 9 H -0.000250 -0.000044 -0.000151 0.000063 0.001062 0.011562 10 H 0.008097 -0.000434 -0.000062 0.003099 -0.000089 -0.000260 11 H -0.004671 0.000218 -0.000161 0.008853 0.003432 0.000272 12 H 0.005045 -0.000080 -0.000051 0.000102 -0.000353 -0.000342 13 C 4.441664 0.281229 -0.032248 0.554036 -0.035971 0.001137 14 O 0.281229 8.253451 0.215898 -0.066967 -0.020542 0.001677 15 H -0.032248 0.215898 0.340999 0.004043 0.052092 -0.001938 16 O 0.554036 -0.066967 0.004043 8.045613 0.001754 -0.000016 17 O -0.035971 -0.020542 0.052092 0.001754 8.360636 0.229614 18 H 0.001137 0.001677 -0.001938 -0.000016 0.229614 0.373540 Mulliken charges: 1 1 C 0.202332 2 C -0.445420 3 H 0.162041 4 H 0.160558 5 H 0.174708 6 C -0.277842 7 C -0.482246 8 H 0.166180 9 H 0.128427 10 H 0.180518 11 H 0.177342 12 H 0.146278 13 C 0.591330 14 O -0.580653 15 H 0.424972 16 O -0.467956 17 O -0.668001 18 H 0.407432 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.202332 2 C 0.051887 6 C 0.045777 7 C -0.007120 13 C 0.591330 14 O -0.155681 16 O -0.467956 17 O -0.260569 APT charges: 1 1 C 0.356977 2 C 0.024919 3 H -0.006363 4 H -0.007301 5 H 0.020157 6 C 0.072073 7 C 0.052664 8 H -0.011212 9 H -0.039393 10 H 0.004713 11 H 0.006745 12 H -0.039222 13 C 0.955255 14 O -0.706538 15 H 0.364941 16 O -0.673986 17 O -0.625830 18 H 0.251401 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.356977 2 C 0.031411 6 C 0.039596 7 C 0.006773 13 C 0.955255 14 O -0.341597 16 O -0.673986 17 O -0.374429 Electronic spatial extent (au): = 948.8899 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.9061 Y= 2.0180 Z= 1.6137 Tot= 3.8887 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.7097 YY= -52.7343 ZZ= -47.0763 XY= -4.6228 XZ= -0.5177 YZ= -3.8895 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7971 YY= -3.2275 ZZ= 2.4305 XY= -4.6228 XZ= -0.5177 YZ= -3.8895 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5982 YYY= 0.3574 ZZZ= 15.8232 XYY= 2.6202 XXY= 6.1773 XXZ= 3.6456 XZZ= 0.8792 YZZ= 1.8432 YYZ= 0.3157 XYZ= 1.9735 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -532.7783 YYYY= -390.1635 ZZZZ= -241.8719 XXXY= -5.9557 XXXZ= -3.5265 YYYX= 3.8408 YYYZ= -1.8492 ZZZX= -3.2578 ZZZY= 2.5493 XXYY= -157.0807 XXZZ= -128.1462 YYZZ= -120.7677 XXYZ= 6.9411 YYXZ= -3.6213 ZZXY= -0.9333 N-N= 4.150464708197D+02 E-N=-1.816730780998D+03 KE= 4.184496199734D+02 Exact polarizability: 61.017 -1.022 58.475 -0.840 1.295 60.583 Approx polarizability: 79.509 1.705 80.913 -2.871 9.300 95.400 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -10.7438 -6.1442 -0.0008 -0.0006 0.0006 22.5776 Low frequencies --- 62.9677 97.8444 189.4462 Diagonal vibrational polarizability: 55.7368149 13.4237369 13.3414545 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 -- 62.8878 97.8280 189.4176 Red. masses -- 6.0399 2.1524 2.2440 Frc consts -- 0.0141 0.0121 0.0474 IR Inten -- 4.2619 1.6248 4.9944 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.03 0.01 -0.04 -0.01 0.02 -0.06 0.02 2 6 0.05 -0.01 -0.13 0.02 0.00 0.03 0.03 -0.11 -0.06 3 1 0.07 0.08 -0.16 0.01 -0.02 0.02 0.00 -0.11 -0.12 4 1 0.09 -0.04 -0.21 0.02 -0.01 0.09 0.00 -0.09 -0.08 5 1 0.03 -0.10 -0.10 0.04 0.04 0.02 0.08 -0.18 -0.04 6 6 0.00 -0.03 0.07 -0.02 -0.07 -0.06 0.07 0.05 0.07 7 6 -0.10 -0.04 0.14 0.13 0.15 0.12 0.18 0.02 -0.06 8 1 -0.07 -0.08 0.22 0.04 0.01 -0.01 0.34 0.39 0.10 9 1 -0.17 -0.04 0.16 0.37 0.45 0.00 -0.14 -0.20 0.06 10 1 -0.13 -0.02 0.12 0.13 0.14 0.52 0.40 -0.13 -0.42 11 1 0.05 -0.05 0.07 -0.13 -0.31 0.02 0.17 0.17 0.02 12 1 0.03 -0.06 0.09 -0.06 -0.05 -0.33 -0.01 0.11 0.20 13 6 0.00 0.02 -0.02 -0.05 0.00 -0.03 -0.04 -0.01 0.02 14 8 0.29 -0.27 0.14 -0.03 0.01 -0.02 -0.06 0.05 0.01 15 1 0.32 -0.29 0.16 0.01 -0.03 0.00 0.00 0.01 0.02 16 8 -0.19 0.22 -0.14 -0.11 0.04 -0.05 -0.14 0.05 -0.01 17 8 -0.07 0.09 -0.04 0.05 -0.08 0.00 -0.03 -0.02 0.01 18 1 0.14 0.36 -0.08 0.02 -0.13 -0.02 -0.01 0.05 0.04 4 5 6 A A A Frequencies -- 237.4633 251.9017 259.7691 Red. masses -- 1.0408 2.9480 1.5966 Frc consts -- 0.0346 0.1102 0.0635 IR Inten -- 0.5744 2.7860 1.3036 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.06 0.02 -0.01 0.00 0.00 0.06 2 6 0.01 0.01 0.00 0.25 0.16 -0.03 0.02 -0.07 -0.06 3 1 -0.26 -0.34 -0.36 0.31 0.43 -0.10 -0.03 -0.07 -0.18 4 1 -0.24 0.19 0.49 0.48 -0.03 0.06 -0.01 -0.04 -0.07 5 1 0.54 0.19 -0.13 0.27 0.24 -0.05 0.13 -0.16 -0.04 6 6 0.00 0.00 -0.01 -0.07 -0.01 -0.03 0.00 0.01 0.04 7 6 -0.02 -0.01 0.00 0.05 0.04 -0.08 0.06 -0.05 -0.09 8 1 -0.01 -0.01 0.01 0.08 0.19 -0.10 -0.18 -0.32 -0.48 9 1 -0.03 -0.01 0.00 0.03 0.03 -0.07 0.56 0.05 -0.21 10 1 -0.02 0.00 -0.02 0.17 -0.04 -0.11 -0.14 0.08 0.27 11 1 0.01 0.00 -0.01 -0.13 -0.03 -0.01 -0.06 0.07 0.03 12 1 0.01 0.00 -0.01 -0.09 0.01 -0.09 0.01 0.00 0.05 13 6 0.00 0.00 0.00 -0.06 -0.01 0.01 0.01 0.01 0.03 14 8 0.02 0.01 0.02 0.01 -0.08 0.05 -0.04 -0.02 0.00 15 1 0.03 0.02 0.00 -0.07 0.00 0.00 -0.07 -0.04 0.03 16 8 -0.02 -0.01 0.01 -0.01 -0.11 0.07 0.03 0.06 0.00 17 8 0.00 0.00 -0.01 -0.14 -0.01 0.00 -0.07 0.05 0.05 18 1 -0.02 -0.03 0.00 -0.20 -0.06 0.05 -0.02 0.14 0.07 7 8 9 A A A Frequencies -- 301.7391 359.8597 368.8627 Red. masses -- 2.2811 1.2622 2.9377 Frc consts -- 0.1224 0.0963 0.2355 IR Inten -- 6.9473 101.9350 3.8476 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.07 0.00 0.00 -0.02 0.02 -0.01 -0.04 2 6 0.01 0.02 -0.01 -0.01 0.03 0.02 -0.09 0.07 0.15 3 1 0.05 0.06 0.08 0.00 0.00 0.07 -0.03 -0.07 0.40 4 1 0.04 0.00 -0.06 -0.01 0.03 0.07 -0.13 0.10 0.24 5 1 -0.09 0.04 0.00 -0.04 0.10 0.01 -0.25 0.29 0.11 6 6 0.10 0.14 0.07 0.00 -0.02 0.00 0.06 -0.11 0.04 7 6 -0.04 0.02 0.02 0.02 -0.02 0.00 0.15 -0.13 0.01 8 1 -0.20 -0.29 -0.16 0.01 -0.01 -0.02 0.11 -0.07 -0.10 9 1 0.26 0.06 -0.05 0.03 -0.04 0.01 0.22 -0.11 -0.01 10 1 -0.29 0.19 0.21 0.02 -0.01 0.01 0.19 -0.16 0.05 11 1 0.32 0.33 -0.01 -0.03 -0.05 0.02 0.03 -0.14 0.04 12 1 0.06 0.17 0.36 0.01 -0.03 -0.05 0.09 -0.13 -0.01 13 6 0.00 -0.03 -0.05 0.01 -0.01 -0.01 0.01 -0.02 -0.05 14 8 0.08 0.07 0.02 0.01 0.06 -0.02 0.06 0.02 -0.01 15 1 0.15 0.13 -0.06 0.24 -0.10 0.06 -0.03 0.16 -0.12 16 8 -0.12 -0.10 0.01 0.00 -0.03 0.00 -0.05 -0.04 -0.03 17 8 -0.03 -0.11 -0.02 -0.08 -0.05 0.02 -0.11 0.17 -0.09 18 1 -0.12 -0.23 -0.02 0.59 0.71 -0.19 -0.41 -0.02 0.16 10 11 12 A A A Frequencies -- 390.1548 482.5607 538.0845 Red. masses -- 3.5154 3.3240 4.9185 Frc consts -- 0.3153 0.4561 0.8390 IR Inten -- 1.1882 6.0022 1.9370 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.12 -0.08 0.08 0.05 -0.10 -0.13 2 6 -0.04 -0.06 -0.06 0.12 -0.15 0.13 0.02 -0.01 0.04 3 1 -0.05 -0.06 -0.08 0.15 -0.12 0.16 0.09 -0.06 0.25 4 1 -0.08 -0.01 -0.21 0.16 -0.18 0.13 0.05 -0.05 0.21 5 1 -0.06 -0.21 -0.01 0.10 -0.14 0.13 -0.10 0.27 -0.02 6 6 -0.05 -0.07 -0.05 0.04 0.06 -0.13 0.18 0.01 -0.15 7 6 0.00 -0.01 -0.02 -0.13 0.10 -0.06 0.00 0.01 0.00 8 1 0.06 0.09 0.05 -0.08 -0.10 0.17 0.02 -0.24 0.21 9 1 -0.10 0.01 0.00 -0.32 0.19 -0.05 -0.14 0.15 -0.01 10 1 0.09 -0.08 -0.07 -0.27 0.20 -0.07 -0.17 0.13 0.05 11 1 -0.23 -0.21 0.01 -0.18 -0.02 -0.09 0.36 0.12 -0.20 12 1 0.01 -0.11 -0.28 0.05 0.05 -0.31 0.11 0.06 0.07 13 6 0.06 0.07 -0.01 0.09 -0.11 0.01 0.01 0.03 0.17 14 8 0.17 0.17 0.06 0.01 0.03 -0.05 -0.15 -0.06 0.13 15 1 0.22 0.29 -0.08 0.03 0.04 -0.06 -0.21 -0.09 0.18 16 8 0.09 0.08 -0.01 -0.09 -0.03 -0.04 0.11 0.20 0.08 17 8 -0.19 -0.16 0.09 -0.08 0.12 0.05 -0.15 -0.11 -0.20 18 1 -0.40 -0.39 0.16 -0.15 0.24 0.29 -0.10 0.07 -0.09 13 14 15 A A A Frequencies -- 571.6059 741.5594 753.7684 Red. masses -- 3.4336 5.4547 4.7129 Frc consts -- 0.6610 1.7673 1.5777 IR Inten -- 2.9270 15.5397 8.6673 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.17 0.01 0.05 0.01 0.00 0.00 0.00 0.00 2 6 -0.06 0.11 -0.09 0.06 -0.11 0.07 -0.06 0.15 -0.11 3 1 -0.12 -0.05 -0.10 0.07 -0.21 0.18 -0.01 0.29 -0.11 4 1 -0.25 0.28 -0.31 0.01 -0.08 0.11 0.10 0.02 0.02 5 1 -0.08 -0.10 -0.03 -0.01 -0.07 0.07 -0.03 0.29 -0.15 6 6 0.18 0.01 -0.10 -0.16 0.00 0.13 -0.06 0.04 0.09 7 6 0.04 -0.05 0.01 -0.06 0.04 0.00 -0.01 0.00 0.03 8 1 0.07 -0.19 0.17 -0.11 0.30 -0.27 -0.08 0.08 -0.18 9 1 -0.11 -0.05 0.04 0.14 -0.09 0.00 0.13 -0.27 0.07 10 1 -0.09 0.04 -0.07 0.11 -0.07 -0.04 0.00 -0.01 -0.14 11 1 -0.06 -0.19 -0.01 -0.18 -0.04 0.14 -0.23 -0.25 0.19 12 1 0.34 -0.10 -0.39 -0.15 -0.01 0.08 0.01 -0.01 -0.26 13 6 0.04 0.07 0.00 0.20 0.22 0.03 0.33 -0.32 0.20 14 8 -0.05 -0.11 -0.08 0.10 -0.05 -0.23 -0.08 0.06 -0.02 15 1 -0.22 -0.19 0.07 -0.45 -0.10 0.03 0.12 -0.10 0.06 16 8 -0.11 -0.05 0.12 -0.11 0.05 0.24 -0.07 0.08 -0.05 17 8 -0.06 -0.04 0.12 -0.03 -0.09 -0.19 0.01 -0.03 -0.04 18 1 -0.03 -0.03 0.10 0.03 0.03 -0.16 -0.10 -0.19 -0.05 16 17 18 A A A Frequencies -- 788.9555 817.6407 889.3020 Red. masses -- 1.4636 1.0899 2.0164 Frc consts -- 0.5368 0.4293 0.9396 IR Inten -- 5.6804 67.9826 6.4282 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.01 0.00 0.00 0.02 0.16 0.10 0.01 2 6 -0.02 0.03 -0.03 -0.01 0.02 -0.01 0.08 0.03 0.01 3 1 -0.02 0.08 -0.06 -0.02 0.05 -0.05 0.00 -0.35 0.15 4 1 0.03 -0.02 0.01 0.00 0.01 -0.01 -0.28 0.34 -0.24 5 1 0.01 0.06 -0.04 0.00 0.00 -0.01 -0.08 -0.17 0.09 6 6 -0.03 -0.08 -0.08 0.00 -0.01 -0.01 -0.05 -0.04 0.07 7 6 -0.01 -0.03 -0.02 0.00 -0.01 0.00 -0.09 0.03 -0.04 8 1 0.10 0.09 0.15 0.01 0.00 0.03 -0.04 0.36 -0.14 9 1 -0.09 0.42 -0.12 -0.02 0.04 -0.01 0.03 0.24 -0.11 10 1 0.21 -0.18 0.32 0.01 -0.01 0.04 0.21 -0.17 0.15 11 1 0.22 0.39 -0.24 0.02 0.05 -0.03 -0.11 0.13 0.02 12 1 -0.01 -0.09 0.48 0.00 -0.01 0.04 0.19 -0.21 0.17 13 6 0.08 -0.02 0.03 0.02 -0.03 0.01 -0.01 -0.05 -0.01 14 8 0.01 0.01 -0.06 0.03 -0.02 0.03 -0.06 -0.01 0.08 15 1 0.07 -0.12 0.06 -0.64 0.61 -0.35 0.05 0.01 0.01 16 8 -0.03 0.01 0.03 -0.01 0.01 -0.02 0.01 -0.02 -0.06 17 8 0.00 0.02 0.07 0.01 -0.02 0.01 -0.01 -0.03 -0.06 18 1 -0.02 0.01 0.08 0.18 0.19 -0.03 -0.04 0.06 0.06 19 20 21 A A A Frequencies -- 940.0418 1020.0010 1037.2405 Red. masses -- 2.1779 1.4229 3.0947 Frc consts -- 1.1339 0.8722 1.9617 IR Inten -- 18.0028 14.7055 41.0606 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.11 0.13 -0.04 0.04 -0.05 0.04 -0.15 0.17 2 6 -0.02 0.01 0.13 -0.04 -0.03 0.07 -0.11 0.13 -0.03 3 1 -0.13 0.26 -0.36 -0.06 0.23 -0.20 -0.14 0.35 -0.30 4 1 0.09 -0.06 -0.18 0.16 -0.19 0.02 0.03 0.02 -0.12 5 1 0.30 -0.50 0.23 0.19 -0.18 0.09 0.08 -0.04 -0.01 6 6 0.00 0.07 -0.06 0.09 -0.05 -0.03 0.09 -0.16 0.13 7 6 0.06 -0.09 0.02 -0.09 0.05 0.02 -0.02 0.14 -0.13 8 1 0.13 -0.18 0.23 -0.16 0.39 -0.35 -0.01 -0.08 0.05 9 1 -0.06 0.09 0.01 0.22 -0.11 0.00 -0.22 0.23 -0.12 10 1 0.04 -0.08 0.16 0.15 -0.11 -0.09 -0.23 0.27 -0.13 11 1 -0.15 0.18 -0.07 0.38 -0.24 0.00 0.02 -0.15 0.14 12 1 0.08 0.01 -0.03 0.29 -0.19 0.02 0.04 -0.13 0.11 13 6 0.02 -0.03 0.00 0.01 0.00 0.00 -0.04 0.04 -0.01 14 8 0.00 0.02 0.01 -0.01 0.00 0.00 0.03 0.01 -0.02 15 1 0.07 -0.05 0.04 -0.01 0.01 -0.01 0.06 -0.05 0.02 16 8 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.01 -0.01 0.01 17 8 -0.01 -0.03 -0.15 -0.01 0.01 0.02 0.02 -0.03 -0.09 18 1 -0.01 -0.01 -0.14 0.03 -0.02 -0.08 -0.12 0.22 0.38 22 23 24 A A A Frequencies -- 1070.9455 1113.5425 1182.4108 Red. masses -- 1.3729 2.0776 2.8139 Frc consts -- 0.9277 1.5178 2.3179 IR Inten -- 2.7140 26.3827 22.7595 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.04 0.14 -0.12 0.05 0.06 0.11 0.07 2 6 -0.06 -0.08 -0.05 -0.06 0.04 -0.03 -0.05 -0.05 -0.03 3 1 0.08 0.18 0.08 -0.04 0.23 -0.14 0.05 0.12 0.07 4 1 0.20 -0.30 0.33 0.08 -0.07 0.00 0.14 -0.21 0.20 5 1 -0.04 0.35 -0.18 0.05 0.09 -0.07 0.03 0.15 -0.09 6 6 0.06 0.06 0.06 -0.05 0.12 -0.10 -0.07 -0.11 -0.05 7 6 -0.03 -0.04 -0.04 -0.04 -0.07 0.11 0.05 0.06 0.03 8 1 0.07 0.12 0.10 -0.10 0.25 -0.23 -0.05 -0.18 -0.05 9 1 -0.05 0.27 -0.11 0.24 -0.19 0.09 -0.02 -0.23 0.11 10 1 0.12 -0.14 0.20 0.22 -0.25 0.04 -0.17 0.21 -0.21 11 1 -0.34 0.06 0.10 -0.06 0.12 -0.10 0.21 0.07 -0.13 12 1 0.36 -0.17 -0.14 -0.07 0.13 -0.07 -0.24 0.01 0.26 13 6 -0.01 0.03 -0.03 -0.03 0.05 -0.04 0.18 0.10 -0.14 14 8 -0.01 0.00 0.02 0.00 -0.01 0.02 -0.07 0.01 0.14 15 1 -0.03 -0.01 0.04 0.02 -0.03 0.03 -0.31 -0.18 0.39 16 8 0.00 -0.01 -0.01 0.01 -0.01 0.00 -0.02 -0.07 -0.08 17 8 0.00 -0.01 -0.01 0.02 -0.03 -0.02 -0.02 -0.01 0.00 18 1 0.04 -0.08 -0.14 -0.15 0.29 0.55 -0.01 0.00 -0.01 25 26 27 A A A Frequencies -- 1219.5288 1249.0055 1321.5370 Red. masses -- 2.7957 2.1804 1.3521 Frc consts -- 2.4498 2.0041 1.3913 IR Inten -- 31.9689 9.8814 48.8040 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.01 0.30 0.12 0.16 -0.01 -0.08 0.10 0.03 2 6 0.07 0.00 -0.10 -0.05 -0.07 -0.01 0.02 -0.03 -0.03 3 1 0.13 -0.22 0.26 0.05 0.18 0.04 0.09 -0.08 0.18 4 1 -0.23 0.23 0.11 0.14 -0.22 0.18 -0.01 -0.01 0.16 5 1 -0.30 0.27 -0.12 0.09 0.15 -0.09 -0.04 0.02 -0.03 6 6 0.07 -0.03 -0.13 -0.08 -0.07 -0.02 -0.02 0.04 0.01 7 6 -0.04 0.04 0.07 0.06 0.06 0.03 0.00 -0.04 -0.05 8 1 -0.11 0.12 -0.17 -0.03 -0.17 -0.04 0.05 -0.01 0.06 9 1 0.24 -0.25 0.09 -0.03 -0.20 0.11 -0.08 0.14 -0.08 10 1 0.08 -0.04 -0.15 -0.14 0.19 -0.17 0.03 -0.07 0.13 11 1 0.13 0.09 -0.17 -0.03 0.24 -0.12 0.52 -0.41 0.09 12 1 0.16 -0.09 0.11 0.09 -0.18 0.22 -0.09 0.10 -0.11 13 6 -0.05 -0.04 0.03 -0.12 -0.08 0.08 0.01 -0.01 0.01 14 8 0.05 0.03 -0.04 0.01 -0.03 -0.06 0.00 0.00 0.00 15 1 0.01 -0.02 0.00 0.38 0.19 -0.41 0.05 0.01 -0.04 16 8 0.00 0.00 -0.01 0.01 0.03 0.04 0.00 0.00 0.00 17 8 -0.01 0.00 -0.05 0.00 -0.03 -0.02 0.03 -0.04 -0.02 18 1 0.04 -0.14 -0.28 -0.06 0.07 0.17 -0.13 0.26 0.53 28 29 30 A A A Frequencies -- 1350.4701 1397.2781 1422.8314 Red. masses -- 1.2838 1.6491 1.5250 Frc consts -- 1.3795 1.8970 1.8189 IR Inten -- 33.5685 21.6001 281.6700 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.03 -0.05 -0.11 0.06 -0.04 -0.01 -0.06 0.04 2 6 0.03 0.02 0.00 0.02 -0.02 0.00 -0.02 0.08 -0.05 3 1 -0.02 -0.17 0.03 0.01 -0.06 0.01 -0.01 -0.23 0.20 4 1 0.02 0.01 0.01 0.00 0.00 0.08 0.18 -0.12 0.20 5 1 -0.06 -0.10 0.04 -0.07 -0.04 0.02 0.04 -0.33 0.07 6 6 -0.04 0.03 -0.01 0.15 -0.09 0.01 -0.02 0.02 -0.01 7 6 0.05 0.04 0.02 -0.03 -0.01 0.05 -0.01 0.02 -0.02 8 1 -0.03 -0.13 -0.05 -0.08 0.15 -0.16 0.02 -0.08 0.09 9 1 -0.06 -0.14 0.08 0.08 0.13 -0.02 0.03 -0.12 0.02 10 1 -0.04 0.10 -0.08 -0.01 -0.01 -0.19 0.06 -0.03 0.08 11 1 -0.19 0.17 -0.04 -0.54 0.33 -0.05 0.08 -0.06 0.01 12 1 0.61 -0.45 0.06 -0.35 0.27 -0.03 0.12 -0.09 0.02 13 6 0.02 0.01 -0.01 0.05 0.02 -0.02 0.09 0.06 -0.07 14 8 0.01 0.01 0.01 -0.03 -0.02 0.01 -0.07 -0.06 0.04 15 1 -0.15 -0.07 0.15 0.18 0.09 -0.17 0.50 0.25 -0.50 16 8 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.01 0.01 0.04 17 8 0.03 -0.02 0.00 0.03 -0.02 -0.01 -0.01 0.01 0.00 18 1 -0.09 0.18 0.37 -0.07 0.17 0.33 0.04 -0.06 -0.14 31 32 33 A A A Frequencies -- 1433.8908 1448.9738 1500.3155 Red. masses -- 1.3351 1.2532 1.0778 Frc consts -- 1.6173 1.5502 1.4294 IR Inten -- 105.1771 24.9504 3.0428 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.00 0.00 0.02 -0.02 0.00 0.01 0.00 2 6 0.05 -0.09 0.07 -0.01 0.00 0.00 -0.01 0.00 0.01 3 1 -0.04 0.26 -0.39 0.01 -0.01 0.04 0.00 -0.10 0.11 4 1 -0.28 0.21 -0.34 0.03 -0.03 0.03 0.06 -0.05 -0.17 5 1 -0.20 0.52 -0.08 0.04 -0.04 0.00 0.17 0.09 -0.05 6 6 -0.02 0.01 0.00 0.03 -0.02 0.01 0.02 0.04 -0.06 7 6 0.00 0.02 -0.02 -0.07 0.10 -0.06 0.00 -0.01 0.00 8 1 0.01 -0.10 0.07 -0.01 -0.40 0.33 0.02 -0.04 0.05 9 1 0.00 -0.11 0.02 0.21 -0.47 0.05 0.08 0.09 -0.04 10 1 0.07 -0.03 0.08 0.47 -0.28 0.26 0.00 0.00 -0.13 11 1 0.04 -0.06 0.02 -0.12 0.04 0.01 -0.35 -0.53 0.17 12 1 0.11 -0.08 0.03 -0.11 0.08 0.01 0.00 0.03 0.66 13 6 0.06 0.03 -0.05 -0.02 -0.01 0.02 0.00 0.00 0.01 14 8 -0.04 -0.03 0.02 0.01 0.01 -0.01 0.00 0.00 0.00 15 1 0.25 0.11 -0.24 -0.10 -0.05 0.09 0.00 0.00 0.00 16 8 -0.01 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 -0.01 0.02 0.04 -0.02 0.04 0.09 0.00 0.02 0.02 34 35 36 A A A Frequencies -- 1517.0931 1525.2613 1527.9587 Red. masses -- 1.0560 1.0550 1.0569 Frc consts -- 1.4320 1.4461 1.4538 IR Inten -- 10.8745 3.7424 7.0347 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.02 -0.02 -0.02 -0.01 0.00 0.01 0.01 2 6 0.04 -0.01 -0.02 -0.02 -0.04 -0.02 0.00 0.01 0.01 3 1 0.01 0.29 -0.29 0.31 0.45 0.39 -0.09 -0.17 -0.07 4 1 -0.18 0.14 0.55 -0.39 0.29 0.04 0.14 -0.10 -0.06 5 1 -0.50 -0.32 0.15 0.44 -0.16 -0.04 -0.08 0.07 0.00 6 6 0.00 0.01 -0.02 0.01 0.00 0.00 0.04 0.00 -0.02 7 6 0.01 0.00 -0.01 0.01 0.00 0.00 0.04 0.00 -0.03 8 1 0.01 0.00 0.00 -0.04 0.04 -0.12 -0.05 0.22 -0.30 9 1 -0.03 -0.02 0.01 -0.17 -0.09 0.06 -0.47 -0.35 0.16 10 1 -0.01 0.01 0.03 -0.01 0.02 0.16 -0.10 0.07 0.59 11 1 -0.11 -0.18 0.06 -0.07 0.01 0.00 -0.10 -0.05 0.01 12 1 -0.01 0.01 0.22 0.03 -0.01 0.02 -0.07 0.07 0.09 13 6 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 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 -0.01 -0.01 0.02 0.02 0.01 -0.01 -0.01 -0.01 0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 -0.02 0.00 -0.01 -0.01 -0.01 -0.01 0.00 37 38 39 A A A Frequencies -- 1543.4921 1868.2838 3030.7061 Red. masses -- 1.0411 9.6541 1.0491 Frc consts -- 1.4613 19.8540 5.6775 IR Inten -- 13.2086 206.1513 30.0868 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.01 -0.03 -0.02 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 3 1 0.02 0.03 0.02 0.01 0.00 0.00 0.01 0.00 0.00 4 1 -0.03 0.02 0.00 -0.04 0.02 -0.06 0.00 0.00 0.00 5 1 0.03 -0.01 0.00 0.03 0.06 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 7 6 -0.02 -0.02 -0.04 0.00 0.00 0.00 -0.02 0.01 -0.06 8 1 0.31 0.45 0.42 -0.01 -0.02 0.00 0.26 -0.07 -0.14 9 1 0.43 -0.27 -0.03 -0.03 -0.01 0.01 0.15 0.23 0.84 10 1 -0.39 0.24 0.19 0.03 -0.01 0.04 -0.20 -0.29 -0.02 11 1 -0.04 0.04 -0.03 0.06 0.04 0.00 -0.01 -0.02 -0.05 12 1 0.01 -0.03 0.03 0.06 -0.04 -0.06 -0.02 -0.02 0.00 13 6 0.00 0.00 0.00 0.07 0.42 0.58 0.00 0.00 0.00 14 8 0.00 0.00 0.00 -0.02 -0.05 -0.04 0.00 0.00 0.00 15 1 -0.01 0.00 0.01 0.35 0.20 -0.31 0.00 0.00 0.00 16 8 0.00 0.00 0.00 -0.05 -0.26 -0.35 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 -0.02 0.03 0.07 -0.01 -0.02 0.00 0.00 0.00 0.01 40 41 42 A A A Frequencies -- 3057.9892 3065.8539 3099.6800 Red. masses -- 1.0638 1.0373 1.0862 Frc consts -- 5.8613 5.7448 6.1489 IR Inten -- 13.9895 18.7786 15.0822 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 0.01 -0.01 -0.02 0.04 -0.02 0.00 0.00 0.00 3 1 0.15 -0.04 -0.06 0.53 -0.17 -0.23 0.00 0.00 0.00 4 1 -0.13 -0.14 -0.01 -0.37 -0.44 -0.02 -0.01 -0.01 0.00 5 1 0.02 0.04 0.14 0.06 0.14 0.45 0.00 0.00 -0.01 6 6 -0.04 -0.05 0.03 0.01 0.02 -0.01 -0.01 -0.02 -0.03 7 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.06 0.05 8 1 -0.04 0.01 0.02 0.01 0.00 -0.01 0.54 -0.13 -0.24 9 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.07 -0.09 -0.37 10 1 -0.05 -0.07 0.00 0.02 0.02 0.00 -0.34 -0.48 0.00 11 1 -0.05 -0.12 -0.34 0.01 0.03 0.09 0.03 0.10 0.33 12 1 0.52 0.71 0.01 -0.16 -0.21 0.00 0.06 0.08 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 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 -- 3123.1144 3135.5328 3136.5304 Red. masses -- 1.0974 1.1037 1.1032 Frc consts -- 6.3065 6.3932 6.3945 IR Inten -- 14.7443 2.0414 36.1590 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 0.01 0.01 0.05 0.01 -0.02 -0.07 -0.02 0.03 3 1 0.01 0.00 0.00 -0.37 0.13 0.16 0.52 -0.18 -0.22 4 1 -0.05 -0.05 0.00 -0.25 -0.31 -0.02 0.33 0.41 0.03 5 1 -0.01 -0.02 -0.07 0.02 0.02 0.04 -0.03 -0.04 -0.11 6 6 -0.02 -0.04 -0.07 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 7 6 0.02 -0.01 -0.03 -0.07 -0.03 0.01 -0.05 -0.02 0.01 8 1 -0.33 0.08 0.15 0.46 -0.13 -0.22 0.32 -0.09 -0.15 9 1 0.04 0.05 0.19 0.00 0.01 0.07 0.00 0.01 0.05 10 1 0.03 0.04 -0.01 0.33 0.48 0.01 0.24 0.35 0.01 11 1 0.09 0.25 0.80 0.01 0.03 0.10 0.01 0.03 0.10 12 1 0.19 0.25 -0.01 0.06 0.09 0.00 0.07 0.10 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3154.3902 3546.2249 3735.2051 Red. masses -- 1.1033 1.0639 1.0657 Frc consts -- 6.4678 7.8831 8.7605 IR Inten -- 11.9412 127.7106 26.3251 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 -0.01 -0.05 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.23 0.06 0.08 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.28 0.32 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.11 0.24 0.82 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.02 0.00 0.00 0.00 0.01 0.00 0.01 10 1 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.03 0.08 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 14 8 0.00 0.00 0.00 -0.02 -0.04 -0.04 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.26 0.68 0.69 0.01 0.02 0.02 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.03 0.03 18 1 0.00 0.00 0.00 0.02 -0.01 0.01 -0.72 0.50 -0.48 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Molecular mass: 118.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 786.709765 985.597825 1128.237352 X 0.986961 -0.159758 0.019615 Y 0.160817 0.973655 -0.161662 Z 0.006729 0.162708 0.986651 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11010 0.08788 0.07677 Rotational constants (GHZ): 2.29404 1.83111 1.59961 Zero-point vibrational energy 400023.4 (Joules/Mol) 95.60789 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 90.48 140.75 272.53 341.66 362.43 (Kelvin) 373.75 434.13 517.76 530.71 561.35 694.30 774.18 822.41 1066.94 1084.50 1135.13 1176.40 1279.51 1352.51 1467.55 1492.36 1540.85 1602.14 1701.22 1754.63 1797.04 1901.39 1943.02 2010.37 2047.13 2063.05 2084.75 2158.62 2182.76 2194.51 2198.39 2220.74 2688.04 4360.50 4399.76 4411.07 4459.74 4493.46 4511.33 4512.76 4538.46 5102.22 5374.12 Zero-point correction= 0.152361 (Hartree/Particle) Thermal correction to Energy= 0.161500 Thermal correction to Enthalpy= 0.162445 Thermal correction to Gibbs Free Energy= 0.118769 Sum of electronic and zero-point Energies= -422.080943 Sum of electronic and thermal Energies= -422.071804 Sum of electronic and thermal Enthalpies= -422.070860 Sum of electronic and thermal Free Energies= -422.114535 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.343 33.434 91.923 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.213 Rotational 0.889 2.981 28.261 Vibrational 99.566 27.472 23.449 Vibration 1 0.597 1.972 4.364 Vibration 2 0.603 1.951 3.497 Vibration 3 0.633 1.854 2.234 Vibration 4 0.656 1.783 1.822 Vibration 5 0.664 1.760 1.717 Vibration 6 0.668 1.746 1.663 Vibration 7 0.694 1.670 1.407 Vibration 8 0.734 1.555 1.123 Vibration 9 0.741 1.536 1.085 Vibration 10 0.758 1.491 1.000 Vibration 11 0.839 1.289 0.703 Vibration 12 0.893 1.166 0.569 Vibration 13 0.928 1.093 0.501 Q Log10(Q) Ln(Q) Total Bot 0.234454D-54 -54.629943 -125.790092 Total V=0 0.282515D+16 15.451041 35.577337 Vib (Bot) 0.138876D-67 -67.857372 -156.247374 Vib (Bot) 1 0.328254D+01 0.516210 1.188617 Vib (Bot) 2 0.209871D+01 0.321953 0.741325 Vib (Bot) 3 0.105683D+01 0.024006 0.055276 Vib (Bot) 4 0.826681D+00 -0.082662 -0.190336 Vib (Bot) 5 0.774093D+00 -0.111207 -0.256063 Vib (Bot) 6 0.747794D+00 -0.126218 -0.290628 Vib (Bot) 7 0.629651D+00 -0.200900 -0.462590 Vib (Bot) 8 0.509387D+00 -0.292952 -0.674548 Vib (Bot) 9 0.493951D+00 -0.306316 -0.705318 Vib (Bot) 10 0.460103D+00 -0.337145 -0.776306 Vib (Bot) 11 0.345820D+00 -0.461150 -1.061838 Vib (Bot) 12 0.294976D+00 -0.530214 -1.220863 Vib (Bot) 13 0.268824D+00 -0.570532 -1.313700 Vib (V=0) 0.167344D+03 2.223611 5.120055 Vib (V=0) 1 0.382040D+01 0.582109 1.340356 Vib (V=0) 2 0.265745D+01 0.424466 0.977368 Vib (V=0) 3 0.166914D+01 0.222493 0.512310 Vib (V=0) 4 0.146613D+01 0.166172 0.382624 Vib (V=0) 5 0.142153D+01 0.152756 0.351735 Vib (V=0) 6 0.139955D+01 0.145989 0.336153 Vib (V=0) 7 0.130403D+01 0.115287 0.265457 Vib (V=0) 8 0.121378D+01 0.084138 0.193735 Vib (V=0) 9 0.120284D+01 0.080209 0.184688 Vib (V=0) 10 0.117948D+01 0.071691 0.165075 Vib (V=0) 11 0.110794D+01 0.044516 0.102503 Vib (V=0) 12 0.108053D+01 0.033635 0.077448 Vib (V=0) 13 0.106768D+01 0.028443 0.065493 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.504227D+08 7.702626 17.735952 Rotational 0.334814D+06 5.524804 12.721331 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000084664 0.000047701 0.000126074 2 6 -0.000039263 -0.000020184 -0.000023905 3 1 -0.000002674 -0.000002507 -0.000004220 4 1 -0.000005501 0.000007533 -0.000013609 5 1 0.000004759 0.000009950 0.000027089 6 6 -0.000000356 0.000011328 -0.000048469 7 6 0.000009880 -0.000024261 0.000036179 8 1 -0.000002048 0.000005643 0.000006515 9 1 0.000008664 0.000002877 -0.000029264 10 1 0.000009889 -0.000003264 -0.000003401 11 1 0.000012144 -0.000011927 0.000012190 12 1 -0.000014561 -0.000001095 -0.000011315 13 6 -0.000130036 -0.000096647 -0.000067095 14 8 0.000045183 -0.000003407 0.000017632 15 1 0.000006812 0.000020285 0.000004191 16 8 0.000028008 0.000072067 0.000025841 17 8 -0.000014980 -0.000043199 -0.000012790 18 1 -0.000000583 0.000029108 -0.000041643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130036 RMS 0.000038606 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000077572 RMS 0.000018181 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 --- 0.00166 0.00238 0.00282 0.00403 0.00706 Eigenvalues --- 0.03689 0.03893 0.03970 0.04516 0.04568 Eigenvalues --- 0.04748 0.04770 0.04845 0.04961 0.06596 Eigenvalues --- 0.07398 0.07576 0.10524 0.12473 0.12805 Eigenvalues --- 0.13687 0.14191 0.14919 0.16039 0.16800 Eigenvalues --- 0.17990 0.18537 0.19691 0.20673 0.22577 Eigenvalues --- 0.24449 0.27248 0.28558 0.31208 0.32845 Eigenvalues --- 0.33251 0.33659 0.34146 0.34167 0.34461 Eigenvalues --- 0.34559 0.34844 0.35148 0.40180 0.41770 Eigenvalues --- 0.48741 0.50322 0.89721 Angle between quadratic step and forces= 67.56 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00037455 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89611 -0.00001 0.00000 -0.00013 -0.00013 2.89597 R2 2.90550 0.00000 0.00000 0.00008 0.00008 2.90558 R3 2.93009 -0.00001 0.00000 0.00006 0.00006 2.93015 R4 2.73384 0.00000 0.00000 -0.00010 -0.00010 2.73374 R5 2.06893 0.00000 0.00000 0.00001 0.00001 2.06893 R6 2.06822 0.00000 0.00000 0.00000 0.00000 2.06822 R7 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R8 2.89916 -0.00002 0.00000 -0.00009 -0.00009 2.89907 R9 2.06751 0.00001 0.00000 0.00003 0.00003 2.06754 R10 2.07374 0.00000 0.00000 0.00001 0.00001 2.07375 R11 2.06846 0.00000 0.00000 0.00001 0.00001 2.06847 R12 2.07775 0.00002 0.00000 0.00007 0.00007 2.07782 R13 2.06932 0.00000 0.00000 0.00000 0.00000 2.06932 R14 2.54181 0.00005 0.00000 0.00013 0.00013 2.54194 R15 2.28386 -0.00008 0.00000 -0.00010 -0.00010 2.28375 R16 1.85718 0.00002 0.00000 0.00005 0.00005 1.85723 R17 1.83504 0.00004 0.00000 0.00007 0.00007 1.83511 A1 1.94618 0.00000 0.00000 0.00003 0.00003 1.94621 A2 1.88539 0.00002 0.00000 0.00021 0.00021 1.88560 A3 1.85200 0.00002 0.00000 0.00030 0.00030 1.85230 A4 1.92487 -0.00003 0.00000 -0.00049 -0.00049 1.92438 A5 1.95496 0.00000 0.00000 0.00001 0.00001 1.95497 A6 1.89750 0.00000 0.00000 -0.00002 -0.00002 1.89748 A7 1.92735 -0.00001 0.00000 -0.00009 -0.00009 1.92726 A8 1.91644 -0.00002 0.00000 -0.00010 -0.00010 1.91634 A9 1.92234 0.00004 0.00000 0.00028 0.00028 1.92262 A10 1.89138 0.00001 0.00000 0.00003 0.00003 1.89141 A11 1.89559 -0.00002 0.00000 -0.00012 -0.00012 1.89546 A12 1.91030 -0.00001 0.00000 -0.00001 -0.00001 1.91029 A13 2.00894 0.00000 0.00000 0.00006 0.00006 2.00900 A14 1.86885 -0.00002 0.00000 -0.00030 -0.00030 1.86856 A15 1.88307 0.00002 0.00000 0.00026 0.00026 1.88334 A16 1.90068 0.00001 0.00000 -0.00002 -0.00002 1.90066 A17 1.92294 -0.00001 0.00000 0.00001 0.00001 1.92295 A18 1.87427 0.00000 0.00000 -0.00002 -0.00002 1.87425 A19 1.92245 -0.00002 0.00000 -0.00016 -0.00016 1.92229 A20 1.97186 0.00003 0.00000 0.00022 0.00022 1.97208 A21 1.94342 0.00000 0.00000 0.00007 0.00007 1.94349 A22 1.85362 -0.00001 0.00000 -0.00009 -0.00009 1.85353 A23 1.87956 0.00001 0.00000 0.00008 0.00008 1.87964 A24 1.88853 -0.00002 0.00000 -0.00013 -0.00013 1.88839 A25 1.98935 -0.00002 0.00000 -0.00011 -0.00011 1.98924 A26 2.14873 0.00000 0.00000 0.00002 0.00002 2.14875 A27 2.14465 0.00003 0.00000 0.00007 0.00007 2.14472 A28 1.83898 0.00000 0.00000 -0.00004 -0.00004 1.83894 A29 1.88522 0.00004 0.00000 0.00024 0.00024 1.88546 D1 -3.08681 -0.00001 0.00000 0.00001 0.00001 -3.08681 D2 -1.00217 -0.00002 0.00000 -0.00007 -0.00007 -1.00224 D3 1.10275 -0.00001 0.00000 0.00004 0.00004 1.10279 D4 1.07856 0.00002 0.00000 0.00046 0.00046 1.07902 D5 -3.11998 0.00001 0.00000 0.00038 0.00038 -3.11959 D6 -1.01506 0.00002 0.00000 0.00049 0.00049 -1.01457 D7 -0.95372 0.00000 0.00000 0.00023 0.00023 -0.95349 D8 1.13093 -0.00001 0.00000 0.00015 0.00015 1.13108 D9 -3.04734 0.00000 0.00000 0.00026 0.00026 -3.04708 D10 3.10797 0.00001 0.00000 0.00019 0.00019 3.10816 D11 -1.05972 0.00001 0.00000 -0.00002 -0.00002 -1.05974 D12 0.95300 0.00000 0.00000 -0.00006 -0.00006 0.95294 D13 -1.08052 0.00001 0.00000 0.00014 0.00014 -1.08038 D14 1.03497 0.00001 0.00000 -0.00006 -0.00006 1.03491 D15 3.04770 0.00001 0.00000 -0.00011 -0.00011 3.04759 D16 1.03534 -0.00001 0.00000 -0.00022 -0.00022 1.03512 D17 -3.13235 -0.00001 0.00000 -0.00043 -0.00043 -3.13278 D18 -1.11962 -0.00001 0.00000 -0.00048 -0.00048 -1.12010 D19 -1.78561 0.00000 0.00000 -0.00015 -0.00015 -1.78576 D20 1.32424 -0.00002 0.00000 -0.00056 -0.00056 1.32368 D21 2.36660 0.00001 0.00000 -0.00002 -0.00002 2.36658 D22 -0.80673 -0.00001 0.00000 -0.00043 -0.00043 -0.80717 D23 0.21686 0.00003 0.00000 0.00030 0.00030 0.21717 D24 -2.95647 0.00001 0.00000 -0.00011 -0.00011 -2.95658 D25 -2.67709 0.00001 0.00000 0.00155 0.00155 -2.67554 D26 -0.54959 0.00002 0.00000 0.00179 0.00179 -0.54779 D27 1.58198 -0.00002 0.00000 0.00116 0.00116 1.58315 D28 3.11856 -0.00001 0.00000 0.00016 0.00016 3.11872 D29 -1.09493 -0.00001 0.00000 0.00008 0.00008 -1.09484 D30 1.03458 -0.00001 0.00000 0.00012 0.00012 1.03470 D31 1.02047 0.00001 0.00000 0.00052 0.00052 1.02099 D32 3.09017 0.00000 0.00000 0.00044 0.00044 3.09061 D33 -1.06351 0.00001 0.00000 0.00048 0.00048 -1.06303 D34 -1.03096 0.00001 0.00000 0.00056 0.00056 -1.03040 D35 1.03874 0.00000 0.00000 0.00048 0.00048 1.03922 D36 -3.11494 0.00001 0.00000 0.00051 0.00051 -3.11442 D37 -0.04093 -0.00001 0.00000 -0.00053 -0.00053 -0.04146 D38 3.13232 0.00001 0.00000 -0.00012 -0.00012 3.13221 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001665 0.001800 YES RMS Displacement 0.000375 0.001200 YES Predicted change in Energy=-1.084665D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5326 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5375 -DE/DX = 0.0 ! ! R3 R(1,13) 1.5505 -DE/DX = 0.0 ! ! R4 R(1,17) 1.4467 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0948 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0945 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0933 -DE/DX = 0.0 ! ! R8 R(6,7) 1.5342 -DE/DX = 0.0 ! ! R9 R(6,11) 1.0941 -DE/DX = 0.0 ! ! R10 R(6,12) 1.0974 -DE/DX = 0.0 ! ! R11 R(7,8) 1.0946 -DE/DX = 0.0 ! ! R12 R(7,9) 1.0995 -DE/DX = 0.0 ! ! R13 R(7,10) 1.095 -DE/DX = 0.0 ! ! R14 R(13,14) 1.3451 -DE/DX = 0.0 ! ! R15 R(13,16) 1.2086 -DE/DX = -0.0001 ! ! R16 R(14,15) 0.9828 -DE/DX = 0.0 ! ! R17 R(17,18) 0.9711 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.5081 -DE/DX = 0.0 ! ! A2 A(2,1,13) 108.0252 -DE/DX = 0.0 ! ! A3 A(2,1,17) 106.1116 -DE/DX = 0.0 ! ! A4 A(6,1,13) 110.2868 -DE/DX = 0.0 ! ! A5 A(6,1,17) 112.0109 -DE/DX = 0.0 ! ! A6 A(13,1,17) 108.7187 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.4291 -DE/DX = 0.0 ! ! A8 A(1,2,4) 109.8039 -DE/DX = 0.0 ! ! A9 A(1,2,5) 110.1422 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.368 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.6092 -DE/DX = 0.0 ! ! A12 A(4,2,5) 109.4519 -DE/DX = 0.0 ! ! A13 A(1,6,7) 115.1041 -DE/DX = 0.0 ! ! A14 A(1,6,11) 107.0773 -DE/DX = 0.0 ! ! A15 A(1,6,12) 107.8921 -DE/DX = 0.0 ! ! A16 A(7,6,11) 108.901 -DE/DX = 0.0 ! ! A17 A(7,6,12) 110.1766 -DE/DX = 0.0 ! ! A18 A(11,6,12) 107.3876 -DE/DX = 0.0 ! ! A19 A(6,7,8) 110.1482 -DE/DX = 0.0 ! ! A20 A(6,7,9) 112.9791 -DE/DX = 0.0 ! ! A21 A(6,7,10) 111.3498 -DE/DX = 0.0 ! ! A22 A(8,7,9) 106.2048 -DE/DX = 0.0 ! ! A23 A(8,7,10) 107.6906 -DE/DX = 0.0 ! ! A24 A(9,7,10) 108.2045 -DE/DX = 0.0 ! ! A25 A(1,13,14) 113.9814 -DE/DX = 0.0 ! ! A26 A(1,13,16) 123.1129 -DE/DX = 0.0 ! ! A27 A(14,13,16) 122.8794 -DE/DX = 0.0 ! ! A28 A(13,14,15) 105.3657 -DE/DX = 0.0 ! ! A29 A(1,17,18) 108.0152 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -176.8614 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -57.4199 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 63.1829 -DE/DX = 0.0 ! ! D4 D(13,1,2,3) 61.7971 -DE/DX = 0.0 ! ! D5 D(13,1,2,4) -178.7614 -DE/DX = 0.0 ! ! D6 D(13,1,2,5) -58.1586 -DE/DX = 0.0 ! ! D7 D(17,1,2,3) -54.6441 -DE/DX = 0.0 ! ! D8 D(17,1,2,4) 64.7974 -DE/DX = 0.0 ! ! D9 D(17,1,2,5) -174.5997 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 178.0736 -DE/DX = 0.0 ! ! D11 D(2,1,6,11) -60.7176 -DE/DX = 0.0 ! ! D12 D(2,1,6,12) 54.6031 -DE/DX = 0.0 ! ! D13 D(13,1,6,7) -61.9092 -DE/DX = 0.0 ! ! D14 D(13,1,6,11) 59.2996 -DE/DX = 0.0 ! ! D15 D(13,1,6,12) 174.6203 -DE/DX = 0.0 ! ! D16 D(17,1,6,7) 59.3208 -DE/DX = 0.0 ! ! D17 D(17,1,6,11) -179.4704 -DE/DX = 0.0 ! ! D18 D(17,1,6,12) -64.1498 -DE/DX = 0.0 ! ! D19 D(2,1,13,14) -102.3078 -DE/DX = 0.0 ! ! D20 D(2,1,13,16) 75.8735 -DE/DX = 0.0 ! ! D21 D(6,1,13,14) 135.5962 -DE/DX = 0.0 ! ! D22 D(6,1,13,16) -46.2225 -DE/DX = 0.0 ! ! D23 D(17,1,13,14) 12.4253 -DE/DX = 0.0 ! ! D24 D(17,1,13,16) -169.3933 -DE/DX = 0.0 ! ! D25 D(2,1,17,18) -153.3859 -DE/DX = 0.0 ! ! D26 D(6,1,17,18) -31.489 -DE/DX = 0.0 ! ! D27 D(13,1,17,18) 90.641 -DE/DX = 0.0 ! ! D28 D(1,6,7,8) 178.6801 -DE/DX = 0.0 ! ! D29 D(1,6,7,9) -62.7346 -DE/DX = 0.0 ! ! D30 D(1,6,7,10) 59.2771 -DE/DX = 0.0 ! ! D31 D(11,6,7,8) 58.4683 -DE/DX = 0.0 ! ! D32 D(11,6,7,9) 177.0536 -DE/DX = 0.0 ! ! D33 D(11,6,7,10) -60.9347 -DE/DX = 0.0 ! ! D34 D(12,6,7,8) -59.0696 -DE/DX = 0.0 ! ! D35 D(12,6,7,9) 59.5157 -DE/DX = 0.0 ! ! D36 D(12,6,7,10) -178.4726 -DE/DX = 0.0 ! ! D37 D(1,13,14,15) -2.345 -DE/DX = 0.0 ! ! D38 D(16,13,14,15) 179.4688 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\C5H10O3\SBLOCK\24-Jan-2018\0 \\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq \\Chiral 1A H Bond\\0,1\C,0.0664374392,-0.0464501886,0.0263921553\C,0. 0272044252,-0.0093427762,1.5579941344\H,1.0430362759,-0.0055820501,1.9 663092632\H,-0.4829026058,0.8988130021,1.8939584614\H,-0.5001087464,-0 .8865448672,1.9424611393\C,-1.3464852382,0.0258424926,-0.5756095151\C, -1.4007742764,0.0411868203,-2.1087426952\H,-2.440759237,0.0698442172,- 2.448911291\H,-0.9102573619,0.9223088796,-2.5468221666\H,-0.9364507562 ,-0.8551627641,-2.5330858368\H,-1.8964268274,-0.846547005,-0.210217016 7\H,-1.8403356727,0.9181295535,-0.1704350879\C,0.7675307237,-1.3607881 809,-0.4038928153\O,2.0444171051,-1.196996717,-0.7936897182\H,2.211041 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Job cpu time: 0 days 0 hours 6 minutes 26.5 seconds. File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 11:03:22 2018.