Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/200967/Gau-10714.inp" -scrdir="/scratch/webmo-13362/200967/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 10715. 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 1B 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 1.54091 B2 1.09461 B3 1.09358 B4 1.0973 B5 1.54569 B6 1.53108 B7 1.09527 B8 1.09594 B9 1.09419 B10 1.09994 B11 1.09496 B12 1.53275 B13 1.34625 B14 0.97668 B15 1.21386 B16 1.42561 B17 0.97061 A1 110.21699 A2 111.06814 A3 109.71552 A4 110.91614 A5 114.01818 A6 110.67688 A7 111.14015 A8 110.92027 A9 107.11587 A10 108.36601 A11 107.25313 A12 114.46139 A13 105.29085 A14 122.68977 A15 110.36692 A16 106.68691 D1 120.94689 D2 -119.23377 D3 177.47505 D4 -178.94843 D5 174.31422 D6 -66.296 D7 53.88495 D8 -57.14915 D9 57.78696 D10 -63.75341 D11 109.4962 D12 -178.66195 D13 -68.95439 D14 53.8032 D15 -97.02247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5409 estimate D2E/DX2 ! ! R2 R(1,6) 1.5457 estimate D2E/DX2 ! ! R3 R(1,13) 1.5328 estimate D2E/DX2 ! ! R4 R(1,17) 1.4256 estimate D2E/DX2 ! ! R5 R(2,3) 1.0946 estimate D2E/DX2 ! ! R6 R(2,4) 1.0936 estimate D2E/DX2 ! ! R7 R(2,5) 1.0973 estimate D2E/DX2 ! ! R8 R(6,7) 1.5311 estimate D2E/DX2 ! ! R9 R(6,11) 1.0999 estimate D2E/DX2 ! ! R10 R(6,12) 1.095 estimate D2E/DX2 ! ! R11 R(7,8) 1.0953 estimate D2E/DX2 ! ! R12 R(7,9) 1.0959 estimate D2E/DX2 ! ! R13 R(7,10) 1.0942 estimate D2E/DX2 ! ! R14 R(13,14) 1.3462 estimate D2E/DX2 ! ! R15 R(13,16) 1.2139 estimate D2E/DX2 ! ! R16 R(14,15) 0.9767 estimate D2E/DX2 ! ! R17 R(17,18) 0.9706 estimate D2E/DX2 ! ! A1 A(2,1,6) 110.9161 estimate D2E/DX2 ! ! A2 A(2,1,13) 107.2531 estimate D2E/DX2 ! ! A3 A(2,1,17) 110.3669 estimate D2E/DX2 ! ! A4 A(6,1,13) 108.8739 estimate D2E/DX2 ! ! A5 A(6,1,17) 111.1785 estimate D2E/DX2 ! ! A6 A(13,1,17) 108.1173 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.217 estimate D2E/DX2 ! ! A8 A(1,2,4) 111.0681 estimate D2E/DX2 ! ! A9 A(1,2,5) 109.7155 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.0308 estimate D2E/DX2 ! ! A11 A(3,2,5) 108.3512 estimate D2E/DX2 ! ! A12 A(4,2,5) 108.3943 estimate D2E/DX2 ! ! A13 A(1,6,7) 114.0182 estimate D2E/DX2 ! ! A14 A(1,6,11) 107.1159 estimate D2E/DX2 ! ! A15 A(1,6,12) 108.366 estimate D2E/DX2 ! ! A16 A(7,6,11) 109.8899 estimate D2E/DX2 ! ! A17 A(7,6,12) 110.319 estimate D2E/DX2 ! ! A18 A(11,6,12) 106.8388 estimate D2E/DX2 ! ! A19 A(6,7,8) 110.6769 estimate D2E/DX2 ! ! A20 A(6,7,9) 111.1401 estimate D2E/DX2 ! ! A21 A(6,7,10) 110.9203 estimate D2E/DX2 ! ! A22 A(8,7,9) 107.5113 estimate D2E/DX2 ! ! A23 A(8,7,10) 108.4534 estimate D2E/DX2 ! ! A24 A(9,7,10) 108.0117 estimate D2E/DX2 ! ! A25 A(1,13,14) 114.4614 estimate D2E/DX2 ! ! A26 A(1,13,16) 122.6898 estimate D2E/DX2 ! ! A27 A(14,13,16) 122.8297 estimate D2E/DX2 ! ! A28 A(13,14,15) 105.2908 estimate D2E/DX2 ! ! A29 A(1,17,18) 106.6869 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 177.475 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -61.5781 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 58.2413 estimate D2E/DX2 ! ! D4 D(13,1,2,3) -63.7534 estimate D2E/DX2 ! ! D5 D(13,1,2,4) 57.1935 estimate D2E/DX2 ! ! D6 D(13,1,2,5) 177.0128 estimate D2E/DX2 ! ! D7 D(17,1,2,3) 53.8032 estimate D2E/DX2 ! ! D8 D(17,1,2,4) 174.7501 estimate D2E/DX2 ! ! D9 D(17,1,2,5) -65.4306 estimate D2E/DX2 ! ! D10 D(2,1,6,7) -178.9484 estimate D2E/DX2 ! ! D11 D(2,1,6,11) -57.1491 estimate D2E/DX2 ! ! D12 D(2,1,6,12) 57.787 estimate D2E/DX2 ! ! D13 D(13,1,6,7) 63.2626 estimate D2E/DX2 ! ! D14 D(13,1,6,11) -174.9381 estimate D2E/DX2 ! ! D15 D(13,1,6,12) -60.002 estimate D2E/DX2 ! ! D16 D(17,1,6,7) -55.7428 estimate D2E/DX2 ! ! D17 D(17,1,6,11) 66.0565 estimate D2E/DX2 ! ! D18 D(17,1,6,12) -179.0074 estimate D2E/DX2 ! ! D19 D(2,1,13,14) 109.4962 estimate D2E/DX2 ! ! D20 D(2,1,13,16) -68.9544 estimate D2E/DX2 ! ! D21 D(6,1,13,14) -130.4219 estimate D2E/DX2 ! ! D22 D(6,1,13,16) 51.1275 estimate D2E/DX2 ! ! D23 D(17,1,13,14) -9.5197 estimate D2E/DX2 ! ! D24 D(17,1,13,16) 172.0297 estimate D2E/DX2 ! ! D25 D(2,1,17,18) -97.0225 estimate D2E/DX2 ! ! D26 D(6,1,17,18) 139.4577 estimate D2E/DX2 ! ! D27 D(13,1,17,18) 20.0 estimate D2E/DX2 ! ! D28 D(1,6,7,8) 174.3142 estimate D2E/DX2 ! ! D29 D(1,6,7,9) -66.296 estimate D2E/DX2 ! ! D30 D(1,6,7,10) 53.8849 estimate D2E/DX2 ! ! D31 D(11,6,7,8) 54.0585 estimate D2E/DX2 ! ! D32 D(11,6,7,9) 173.4482 estimate D2E/DX2 ! ! D33 D(11,6,7,10) -66.3708 estimate D2E/DX2 ! ! D34 D(12,6,7,8) -63.4878 estimate D2E/DX2 ! ! D35 D(12,6,7,9) 55.902 estimate D2E/DX2 ! ! D36 D(12,6,7,10) 176.0829 estimate D2E/DX2 ! ! D37 D(1,13,14,15) -178.6619 estimate D2E/DX2 ! ! D38 D(16,13,14,15) -0.2138 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 1.540910 3 1 0 1.027175 0.000000 1.919183 4 1 0 -0.524772 0.875204 1.934027 5 1 0 -0.504478 -0.901408 1.911084 6 6 0 -1.442431 -0.063607 -0.551812 7 6 0 -1.524157 -0.092902 -2.080428 8 1 0 -2.558503 -0.238983 -2.409690 9 1 0 -1.170301 0.849693 -2.513298 10 1 0 -0.912920 -0.903328 -2.488907 11 1 0 -1.908998 -0.968160 -0.134715 12 1 0 -2.000694 0.791853 -0.157527 13 6 0 0.647338 1.312868 -0.454605 14 8 0 1.865180 1.170711 -1.010514 15 1 0 2.156896 2.077306 -1.227035 16 8 0 0.117193 2.393650 -0.298693 17 8 0 0.789278 -1.078537 -0.496158 18 1 0 1.664878 -0.712517 -0.699717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540910 0.000000 3 H 2.176775 1.094613 0.000000 4 H 2.186739 1.093576 1.781781 0.000000 5 H 2.172390 1.097298 1.777234 1.776877 0.000000 6 C 1.545687 2.542467 3.494112 2.811203 2.765416 7 C 2.580672 3.930112 4.744978 4.248747 4.198285 8 H 3.522734 4.712779 5.626129 4.923956 4.829794 9 H 2.899698 4.304438 5.019737 4.494002 4.804668 10 H 2.800729 4.229522 4.900125 4.782905 4.418909 11 H 2.144704 2.718331 3.711730 3.097380 2.482423 12 H 2.157458 2.741258 3.756028 2.561228 3.063487 13 C 1.532754 2.474824 2.739118 2.696471 3.438922 14 O 2.422932 3.370345 3.264344 3.803882 4.294728 15 H 3.236204 4.077858 3.935754 4.316099 5.079709 16 O 2.415060 3.021164 3.387713 2.775398 4.015843 17 O 1.425614 2.436360 2.655882 3.383730 2.738611 18 H 1.941418 2.880956 2.788007 3.775187 3.399716 6 7 8 9 10 6 C 0.000000 7 C 1.531079 0.000000 8 H 2.174415 1.095273 0.000000 9 H 2.180733 1.095936 1.767216 0.000000 10 H 2.176660 1.094192 1.776393 1.771983 0.000000 11 H 1.099941 2.167943 2.475695 3.083491 2.557068 12 H 1.094958 2.169661 2.538899 2.498511 3.080946 13 C 2.504250 3.055304 4.063005 2.785060 3.388852 14 O 3.560090 3.772140 4.849113 3.402287 3.768969 15 H 4.242003 4.357549 5.385058 3.772499 4.460972 16 O 2.921406 3.471535 4.306554 2.990973 4.090017 17 O 2.452285 2.972099 3.946402 3.409820 2.626638 18 H 3.177787 3.529905 4.580959 3.710501 3.143669 11 12 13 14 15 11 H 0.000000 12 H 1.762548 0.000000 13 C 3.440970 2.715104 0.000000 14 O 4.425631 3.976947 1.346248 0.000000 15 H 5.196106 4.481272 1.860048 0.976676 0.000000 16 O 3.928626 2.659159 1.213858 2.248940 2.263246 17 O 2.724613 3.375941 2.395975 2.545829 3.516236 18 H 3.627282 3.999190 2.279836 1.919182 2.881538 16 17 18 16 O 0.000000 17 O 3.542143 0.000000 18 H 3.493483 0.970610 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 -0.148728 0.592129 0.057666 2 6 0 0.290221 1.892291 -0.643267 3 1 0 1.221545 2.263181 -0.203658 4 1 0 0.441252 1.729900 -1.714121 5 1 0 -0.482373 2.660897 -0.515183 6 6 0 -1.495847 0.087894 -0.508167 7 6 0 -2.012211 -1.190356 0.157904 8 1 0 -3.012067 -1.442195 -0.211540 9 1 0 -1.356603 -2.041454 -0.058628 10 1 0 -2.064260 -1.071188 1.244341 11 1 0 -2.226330 0.899681 -0.376771 12 1 0 -1.381708 -0.064647 -1.586423 13 6 0 0.930522 -0.460388 -0.219394 14 8 0 1.673920 -0.792163 0.852832 15 1 0 2.322422 -1.444608 0.524721 16 8 0 1.117677 -0.933044 -1.321674 17 8 0 -0.223860 0.789547 1.467544 18 1 0 0.612484 0.466294 1.839189 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2971658 1.8281816 1.6300392 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 415.5972717499 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= 2.06D-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) = -422.230834540 A.U. after 14 cycles NFock= 14 Conv=0.35D-08 -V/T= 2.0090 ********************************************************************** 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 -- -19.22189 -19.14747 -19.14142 -10.32704 -10.25815 Alpha occ. eigenvalues -- -10.18613 -10.18236 -10.17117 -1.12876 -1.02902 Alpha occ. eigenvalues -- -1.02018 -0.79534 -0.73351 -0.67603 -0.63409 Alpha occ. eigenvalues -- -0.57372 -0.54381 -0.49877 -0.47718 -0.43928 Alpha occ. eigenvalues -- -0.43544 -0.42789 -0.41631 -0.40287 -0.38541 Alpha occ. eigenvalues -- -0.36446 -0.35095 -0.34483 -0.34016 -0.33155 Alpha occ. eigenvalues -- -0.28139 -0.26390 Alpha virt. eigenvalues -- -0.00143 0.04933 0.10103 0.12526 0.13188 Alpha virt. eigenvalues -- 0.15091 0.15369 0.17074 0.18286 0.18497 Alpha virt. eigenvalues -- 0.20525 0.21240 0.23253 0.24142 0.25337 Alpha virt. eigenvalues -- 0.27439 0.32183 0.39005 0.49635 0.50201 Alpha virt. eigenvalues -- 0.53980 0.55781 0.57791 0.59435 0.62278 Alpha virt. eigenvalues -- 0.62955 0.64635 0.66857 0.68956 0.72170 Alpha virt. eigenvalues -- 0.73795 0.77650 0.79537 0.79880 0.81359 Alpha virt. eigenvalues -- 0.84576 0.87377 0.87763 0.90480 0.91265 Alpha virt. eigenvalues -- 0.91978 0.93360 0.93986 0.95999 0.97534 Alpha virt. eigenvalues -- 0.99206 1.00612 1.04984 1.05599 1.08824 Alpha virt. eigenvalues -- 1.10412 1.15876 1.19446 1.23835 1.30916 Alpha virt. eigenvalues -- 1.34112 1.37668 1.45954 1.48382 1.55083 Alpha virt. eigenvalues -- 1.58814 1.60659 1.66145 1.67205 1.72009 Alpha virt. eigenvalues -- 1.74449 1.78418 1.80207 1.81620 1.86097 Alpha virt. eigenvalues -- 1.86972 1.89464 1.93215 1.95267 1.97535 Alpha virt. eigenvalues -- 2.01221 2.03436 2.06624 2.09808 2.17036 Alpha virt. eigenvalues -- 2.17397 2.22752 2.25773 2.27674 2.32401 Alpha virt. eigenvalues -- 2.34792 2.37066 2.37550 2.44993 2.49238 Alpha virt. eigenvalues -- 2.57686 2.62992 2.63153 2.66344 2.73425 Alpha virt. eigenvalues -- 2.79025 2.84785 2.92997 2.99860 3.13076 Alpha virt. eigenvalues -- 3.78384 3.98927 4.15755 4.25111 4.32815 Alpha virt. eigenvalues -- 4.35283 4.45816 4.74570 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.850378 0.362516 -0.025468 -0.026721 -0.027485 0.367486 2 C 0.362516 5.188945 0.356644 0.347304 0.370206 -0.068665 3 H -0.025468 0.356644 0.568697 -0.024444 -0.027393 0.005325 4 H -0.026721 0.347304 -0.024444 0.556821 -0.027026 0.001737 5 H -0.027485 0.370206 -0.027393 -0.027026 0.547049 -0.006320 6 C 0.367486 -0.068665 0.005325 0.001737 -0.006320 5.065431 7 C -0.033806 0.004886 -0.000178 -0.000116 0.000035 0.361019 8 H 0.004394 -0.000107 0.000002 -0.000003 -0.000005 -0.027551 9 H -0.007680 0.000054 0.000002 -0.000006 0.000000 -0.035118 10 H -0.006862 0.000342 -0.000004 -0.000014 0.000004 -0.036413 11 H -0.034316 -0.006883 0.000008 -0.000003 0.004826 0.368737 12 H -0.028427 0.001080 -0.000077 0.001348 -0.000128 0.360387 13 C 0.308102 -0.049184 -0.003973 -0.001399 0.005194 -0.046973 14 O -0.077554 -0.000282 0.001048 0.000211 -0.000075 0.001093 15 H 0.010388 -0.000428 -0.000065 -0.000035 0.000011 -0.000311 16 O -0.075062 -0.001216 -0.000101 0.004587 0.000026 -0.001486 17 O 0.221456 -0.056469 0.001763 0.003671 -0.000145 -0.059246 18 H -0.029809 0.002116 0.001768 -0.000229 -0.000353 0.006715 7 8 9 10 11 12 1 C -0.033806 0.004394 -0.007680 -0.006862 -0.034316 -0.028427 2 C 0.004886 -0.000107 0.000054 0.000342 -0.006883 0.001080 3 H -0.000178 0.000002 0.000002 -0.000004 0.000008 -0.000077 4 H -0.000116 -0.000003 -0.000006 -0.000014 -0.000003 0.001348 5 H 0.000035 -0.000005 0.000000 0.000004 0.004826 -0.000128 6 C 0.361019 -0.027551 -0.035118 -0.036413 0.368737 0.360387 7 C 5.085476 0.372053 0.374543 0.376425 -0.036403 -0.032983 8 H 0.372053 0.568974 -0.029845 -0.028317 -0.003621 -0.001803 9 H 0.374543 -0.029845 0.571392 -0.030414 0.005104 -0.004665 10 H 0.376425 -0.028317 -0.030414 0.544956 -0.002901 0.004908 11 H -0.036403 -0.003621 0.005104 -0.002901 0.590437 -0.034332 12 H -0.032983 -0.001803 -0.004665 0.004908 -0.034332 0.571787 13 C -0.003868 -0.000064 0.008079 -0.000281 0.005960 -0.007751 14 O 0.000569 0.000004 -0.000577 0.000002 -0.000073 0.000191 15 H -0.000004 0.000000 0.000092 0.000000 0.000007 -0.000029 16 O -0.002243 0.000003 0.001996 0.000057 0.000148 0.007998 17 O -0.002079 0.000182 0.000007 0.011958 -0.000848 0.003260 18 H 0.000139 0.000006 -0.000061 -0.000617 -0.000218 -0.000270 13 14 15 16 17 18 1 C 0.308102 -0.077554 0.010388 -0.075062 0.221456 -0.029809 2 C -0.049184 -0.000282 -0.000428 -0.001216 -0.056469 0.002116 3 H -0.003973 0.001048 -0.000065 -0.000101 0.001763 0.001768 4 H -0.001399 0.000211 -0.000035 0.004587 0.003671 -0.000229 5 H 0.005194 -0.000075 0.000011 0.000026 -0.000145 -0.000353 6 C -0.046973 0.001093 -0.000311 -0.001486 -0.059246 0.006715 7 C -0.003868 0.000569 -0.000004 -0.002243 -0.002079 0.000139 8 H -0.000064 0.000004 0.000000 0.000003 0.000182 0.000006 9 H 0.008079 -0.000577 0.000092 0.001996 0.000007 -0.000061 10 H -0.000281 0.000002 0.000000 0.000057 0.011958 -0.000617 11 H 0.005960 -0.000073 0.000007 0.000148 -0.000848 -0.000218 12 H -0.007751 0.000191 -0.000029 0.007998 0.003260 -0.000270 13 C 4.482177 0.262109 -0.004627 0.519234 -0.027069 -0.015998 14 O 0.262109 8.252810 0.218186 -0.082459 -0.010637 0.026954 15 H -0.004627 0.218186 0.344407 0.011983 0.000028 -0.000870 16 O 0.519234 -0.082459 0.011983 8.084641 0.002056 0.000513 17 O -0.027069 -0.010637 0.000028 0.002056 8.335346 0.238712 18 H -0.015998 0.026954 -0.000870 0.000513 0.238712 0.353437 Mulliken charges: 1 1 C 0.248471 2 C -0.450861 3 H 0.146446 4 H 0.164317 5 H 0.161579 6 C -0.255849 7 C -0.463464 8 H 0.145697 9 H 0.147095 10 H 0.167172 11 H 0.144370 12 H 0.159505 13 C 0.570330 14 O -0.591521 15 H 0.421268 16 O -0.470674 17 O -0.661946 18 H 0.418065 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.248471 2 C 0.021481 6 C 0.048026 7 C -0.003500 13 C 0.570330 14 O -0.170253 16 O -0.470674 17 O -0.243880 Electronic spatial extent (au): = 945.0813 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2792 Y= -0.3055 Z= 0.5282 Tot= 1.4172 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.1785 YY= -47.1166 ZZ= -52.8372 XY= -1.4615 XZ= 4.9155 YZ= -4.1653 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.5323 YY= 0.5942 ZZ= -5.1265 XY= -1.4615 XZ= 4.9155 YZ= -4.1653 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 22.9963 YYY= -7.1921 ZZZ= 9.4332 XYY= 9.7056 XXY= -8.8568 XXZ= 5.3307 XZZ= 3.3087 YZZ= 0.6750 YYZ= 2.3378 XYZ= -2.2700 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -474.8973 YYYY= -389.0063 ZZZZ= -257.6448 XXXY= -37.5527 XXXZ= 11.6385 YYYX= -27.3431 YYYZ= -0.6444 ZZZX= 13.7908 ZZZY= -1.6909 XXYY= -134.3997 XXZZ= -136.2068 YYZZ= -118.2696 XXYZ= -4.1177 YYXZ= 8.9004 ZZXY= 4.3631 N-N= 4.155972717499D+02 E-N=-1.818137590868D+03 KE= 4.184693340308D+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 0.010944633 0.004028140 -0.003282058 2 6 -0.001881187 -0.001983287 0.001128214 3 1 0.000169038 -0.000034277 0.000734169 4 1 0.000313391 0.000758990 -0.000114271 5 1 0.001746201 0.000451910 -0.001594869 6 6 0.001681336 -0.006362079 -0.000768157 7 6 0.000628105 -0.000059491 0.000036783 8 1 0.000097890 0.000111061 -0.000004767 9 1 -0.000206366 0.000600796 -0.000378742 10 1 -0.000420807 -0.000363440 0.000578823 11 1 0.001544713 0.000691788 -0.000890187 12 1 0.001541399 0.000301469 0.000482009 13 6 -0.023379219 0.010228239 0.009791834 14 8 0.006611563 0.002949818 -0.003181102 15 1 0.002282215 -0.000850203 -0.000571242 16 8 0.006306252 0.000571629 -0.002989894 17 8 -0.007381713 -0.006542703 0.000926039 18 1 -0.000597445 -0.004498359 0.000097418 ------------------------------------------------------------------- Cartesian Forces: Max 0.023379219 RMS 0.004710331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009963435 RMS 0.003091298 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 0.00333 0.00355 0.00854 Eigenvalues --- 0.01353 0.02403 0.03364 0.04756 0.05036 Eigenvalues --- 0.05473 0.05509 0.05555 0.05636 0.05851 Eigenvalues --- 0.07286 0.08517 0.12338 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16385 0.16949 0.21948 0.24995 Eigenvalues --- 0.25000 0.28021 0.28438 0.29171 0.29324 Eigenvalues --- 0.33689 0.33983 0.34136 0.34210 0.34246 Eigenvalues --- 0.34285 0.34333 0.34403 0.41626 0.52036 Eigenvalues --- 0.53252 0.55827 0.98157 RFO step: Lambda=-5.93056703D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05156518 RMS(Int)= 0.00197648 Iteration 2 RMS(Cart)= 0.00227486 RMS(Int)= 0.00045834 Iteration 3 RMS(Cart)= 0.00000199 RMS(Int)= 0.00045834 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045834 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91190 0.00016 0.00000 0.00055 0.00055 2.91245 R2 2.92093 -0.00401 0.00000 -0.01402 -0.01402 2.90691 R3 2.89649 0.00668 0.00000 0.02246 0.02246 2.91895 R4 2.69402 0.00358 0.00000 0.00847 0.00847 2.70249 R5 2.06852 0.00040 0.00000 0.00116 0.00116 2.06968 R6 2.06656 0.00042 0.00000 0.00121 0.00121 2.06777 R7 2.07359 -0.00171 0.00000 -0.00494 -0.00494 2.06865 R8 2.89332 -0.00022 0.00000 -0.00074 -0.00074 2.89258 R9 2.07859 -0.00156 0.00000 -0.00456 -0.00456 2.07402 R10 2.06917 -0.00038 0.00000 -0.00109 -0.00109 2.06808 R11 2.06977 -0.00011 0.00000 -0.00032 -0.00032 2.06945 R12 2.07102 0.00060 0.00000 0.00174 0.00174 2.07275 R13 2.06772 -0.00017 0.00000 -0.00050 -0.00050 2.06722 R14 2.54404 0.00937 0.00000 0.01661 0.01661 2.56065 R15 2.29386 -0.00263 0.00000 -0.00266 -0.00266 2.29120 R16 1.84565 0.00002 0.00000 0.00003 0.00003 1.84568 R17 1.83419 -0.00226 0.00000 -0.00419 -0.00419 1.82999 A1 1.93585 0.00433 0.00000 -0.00864 -0.00979 1.92606 A2 1.87192 -0.00335 0.00000 -0.00201 -0.00239 1.86953 A3 1.92627 -0.00151 0.00000 -0.01610 -0.01868 1.90759 A4 1.90021 -0.00178 0.00000 -0.00633 -0.00540 1.89481 A5 1.94043 -0.00734 0.00000 -0.06582 -0.06657 1.87386 A6 1.88700 0.00996 0.00000 0.10466 0.10516 1.99217 A7 1.92365 0.00105 0.00000 0.00490 0.00489 1.92854 A8 1.93850 -0.00015 0.00000 0.00090 0.00090 1.93940 A9 1.91490 -0.00164 0.00000 -0.01026 -0.01026 1.90464 A10 1.90295 -0.00039 0.00000 -0.00165 -0.00165 1.90129 A11 1.89108 -0.00014 0.00000 -0.00440 -0.00440 1.88669 A12 1.89184 0.00128 0.00000 0.01050 0.01050 1.90234 A13 1.98999 0.00069 0.00000 0.00111 0.00112 1.99111 A14 1.86952 -0.00030 0.00000 -0.00314 -0.00314 1.86638 A15 1.89134 -0.00133 0.00000 -0.01241 -0.01241 1.87894 A16 1.91794 -0.00028 0.00000 0.00023 0.00022 1.91816 A17 1.92543 0.00059 0.00000 0.00555 0.00554 1.93097 A18 1.86469 0.00060 0.00000 0.00889 0.00885 1.87354 A19 1.93168 0.00003 0.00000 -0.00102 -0.00103 1.93065 A20 1.93976 0.00046 0.00000 0.00391 0.00391 1.94367 A21 1.93592 -0.00077 0.00000 -0.00459 -0.00459 1.93133 A22 1.87643 -0.00027 0.00000 -0.00172 -0.00172 1.87470 A23 1.89287 0.00013 0.00000 -0.00138 -0.00140 1.89147 A24 1.88516 0.00044 0.00000 0.00492 0.00492 1.89008 A25 1.99773 -0.00283 0.00000 -0.01132 -0.01149 1.98623 A26 2.14134 0.00885 0.00000 0.03433 0.03414 2.17548 A27 2.14378 -0.00603 0.00000 -0.02385 -0.02401 2.11977 A28 1.83767 0.00457 0.00000 0.02752 0.02752 1.86519 A29 1.86204 0.00706 0.00000 0.04252 0.04252 1.90456 D1 3.09752 -0.00198 0.00000 -0.01658 -0.01670 3.08082 D2 -1.07474 -0.00187 0.00000 -0.01478 -0.01489 -1.08963 D3 1.01650 -0.00143 0.00000 -0.00781 -0.00792 1.00858 D4 -1.11271 -0.00372 0.00000 -0.03034 -0.03006 -1.14277 D5 0.99821 -0.00361 0.00000 -0.02853 -0.02825 0.96996 D6 3.08946 -0.00318 0.00000 -0.02156 -0.02128 3.06817 D7 0.93904 0.00544 0.00000 0.08506 0.08490 1.02394 D8 3.04996 0.00556 0.00000 0.08687 0.08671 3.13667 D9 -1.14198 0.00599 0.00000 0.09384 0.09367 -1.04831 D10 -3.12324 0.00054 0.00000 0.01302 0.01262 -3.11062 D11 -0.99744 0.00041 0.00000 0.01177 0.01136 -0.98608 D12 1.00857 0.00030 0.00000 0.01438 0.01398 1.02255 D13 1.10414 0.00317 0.00000 0.02442 0.02442 1.12856 D14 -3.05325 0.00304 0.00000 0.02317 0.02316 -3.03008 D15 -1.04723 0.00293 0.00000 0.02579 0.02578 -1.02145 D16 -0.97290 -0.00353 0.00000 -0.06062 -0.06021 -1.03310 D17 1.15290 -0.00366 0.00000 -0.06187 -0.06147 1.09144 D18 -3.12427 -0.00377 0.00000 -0.05925 -0.05885 3.10007 D19 1.91107 -0.00059 0.00000 -0.01575 -0.01531 1.89575 D20 -1.20348 -0.00003 0.00000 0.01893 0.01967 -1.18381 D21 -2.27629 0.00166 0.00000 -0.03075 -0.03128 -2.30757 D22 0.89234 0.00222 0.00000 0.00393 0.00371 0.89605 D23 -0.16615 -0.00233 0.00000 -0.05180 -0.05217 -0.21832 D24 3.00248 -0.00177 0.00000 -0.01712 -0.01718 2.98530 D25 -1.69336 -0.00005 0.00000 -0.01393 -0.01342 -1.70678 D26 2.43400 0.00063 0.00000 0.05478 0.05306 2.48705 D27 0.34907 0.00090 0.00000 0.03577 0.03699 0.38606 D28 3.04236 0.00018 0.00000 0.00750 0.00750 3.04986 D29 -1.15708 0.00016 0.00000 0.00721 0.00721 -1.14987 D30 0.94047 0.00051 0.00000 0.01296 0.01296 0.95343 D31 0.94350 0.00031 0.00000 0.01062 0.01064 0.95413 D32 3.02724 0.00029 0.00000 0.01034 0.01034 3.03759 D33 -1.15839 0.00064 0.00000 0.01609 0.01609 -1.14230 D34 -1.10807 -0.00062 0.00000 -0.00373 -0.00374 -1.11181 D35 0.97567 -0.00064 0.00000 -0.00402 -0.00403 0.97164 D36 3.07323 -0.00029 0.00000 0.00173 0.00171 3.07494 D37 -3.11824 0.00050 0.00000 0.02837 0.02788 -3.09036 D38 -0.00373 0.00019 0.00000 -0.00534 -0.00485 -0.00858 Item Value Threshold Converged? Maximum Force 0.009963 0.000450 NO RMS Force 0.003091 0.000300 NO Maximum Displacement 0.323141 0.001800 NO RMS Displacement 0.051897 0.001200 NO Predicted change in Energy=-3.140411D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011998 0.017355 -0.012586 2 6 0 0.007581 0.007292 1.528575 3 1 0 1.032361 0.002777 1.915004 4 1 0 -0.518327 0.880192 1.927041 5 1 0 -0.492364 -0.900968 1.879924 6 6 0 -1.426179 -0.063915 -0.552322 7 6 0 -1.518816 -0.103012 -2.079702 8 1 0 -2.555260 -0.254032 -2.399436 9 1 0 -1.171545 0.837178 -2.525276 10 1 0 -0.911383 -0.918814 -2.482405 11 1 0 -1.876400 -0.970170 -0.127390 12 1 0 -1.979008 0.792553 -0.154183 13 6 0 0.628659 1.362141 -0.456650 14 8 0 1.867460 1.245085 -0.993122 15 1 0 2.176751 2.149878 -1.192163 16 8 0 0.109371 2.445638 -0.294152 17 8 0 0.712988 -1.133819 -0.490691 18 1 0 1.622796 -0.883516 -0.708360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541200 0.000000 3 H 2.181044 1.095227 0.000000 4 H 2.188124 1.094216 1.781751 0.000000 5 H 2.163167 1.094682 1.772787 1.781972 0.000000 6 C 1.538270 2.528017 3.483757 2.804064 2.736511 7 C 2.575044 3.919403 4.741030 4.245192 4.167610 8 H 3.515896 4.697416 5.617060 4.914669 4.794475 9 H 2.895945 4.302645 5.026879 4.500186 4.784164 10 H 2.798044 4.217834 4.895372 4.778507 4.382443 11 H 2.134112 2.692032 3.684955 3.080404 2.439192 12 H 2.141282 2.719346 3.738131 2.544163 3.035740 13 C 1.544639 2.482432 2.763256 2.688835 3.440629 14 O 2.431360 3.369012 3.270766 3.788467 4.292867 15 H 3.259633 4.086366 3.946410 4.313350 5.086212 16 O 2.446491 3.046018 3.420504 2.788965 4.035897 17 O 1.430095 2.424287 2.679779 3.379024 2.669626 18 H 1.972394 2.899369 2.831283 3.826279 3.342666 6 7 8 9 10 6 C 0.000000 7 C 1.530686 0.000000 8 H 2.173200 1.095104 0.000000 9 H 2.183885 1.096854 1.766704 0.000000 10 H 2.172806 1.093928 1.775148 1.775677 0.000000 11 H 1.097526 2.165953 2.477074 3.084345 2.545582 12 H 1.094383 2.172886 2.543338 2.505208 3.080457 13 C 2.503028 3.064738 4.064945 2.792049 3.417333 14 O 3.571533 3.803273 4.877041 3.427746 3.823924 15 H 4.276842 4.418195 5.443181 3.835552 4.540723 16 O 2.953375 3.512093 4.338283 3.034107 4.141247 17 O 2.392598 2.927194 3.885714 3.402327 2.579095 18 H 3.161066 3.515606 4.551059 3.751042 3.093629 11 12 13 14 15 11 H 0.000000 12 H 1.765911 0.000000 13 C 3.438518 2.686232 0.000000 14 O 4.435464 3.962817 1.355040 0.000000 15 H 5.224603 4.493335 1.886292 0.976692 0.000000 16 O 3.954597 2.667134 1.212449 2.240706 2.273315 17 O 2.619866 3.327309 2.497615 2.691548 3.662967 18 H 3.548155 4.011148 2.468732 2.161456 3.121283 16 17 18 16 O 0.000000 17 O 3.635312 0.000000 18 H 3.680392 0.968392 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 -0.175468 0.572072 0.028900 2 6 0 0.208696 1.860579 -0.724402 3 1 0 1.085661 2.327374 -0.263363 4 1 0 0.429013 1.651861 -1.775689 5 1 0 -0.623001 2.570160 -0.668703 6 6 0 -1.457668 -0.033963 -0.566885 7 6 0 -1.941528 -1.298158 0.147739 8 1 0 -2.902894 -1.627721 -0.260203 9 1 0 -1.231245 -2.124555 0.022615 10 1 0 -2.066825 -1.112213 1.218441 11 1 0 -2.231490 0.742750 -0.517067 12 1 0 -1.267727 -0.237897 -1.625189 13 6 0 0.981232 -0.432298 -0.169086 14 8 0 1.718688 -0.644213 0.947777 15 1 0 2.441916 -1.251580 0.698829 16 8 0 1.271645 -0.949438 -1.226563 17 8 0 -0.448262 0.887834 1.396763 18 1 0 0.338447 0.698977 1.928932 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3024598 1.7993920 1.5961381 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 413.6408053996 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= 2.09D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-13362/200967/Gau-10715.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998678 0.029667 0.025861 -0.033063 Ang= 5.89 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) = -422.232406169 A.U. after 12 cycles NFock= 12 Conv=0.65D-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 0.000653394 -0.000159070 -0.000806327 2 6 0.000666168 0.000810834 0.000866907 3 1 0.000216548 0.000328072 0.000312739 4 1 0.000365413 0.000096036 0.000125779 5 1 0.000480982 -0.000089360 -0.000715754 6 6 -0.001655166 -0.000356310 -0.000403939 7 6 0.000182945 0.000335727 0.000009843 8 1 -0.000109309 0.000110395 -0.000061778 9 1 -0.000106366 0.000038324 -0.000113930 10 1 -0.000223101 -0.000009035 0.000242635 11 1 0.000584296 0.000118540 -0.000378474 12 1 -0.000995556 0.000166458 -0.000356438 13 6 -0.000684325 0.003366405 0.003255356 14 8 0.002648993 -0.006531526 -0.001554579 15 1 -0.001241546 -0.000611987 0.000511111 16 8 -0.001598856 -0.004270466 -0.000321315 17 8 -0.000622355 0.004803362 -0.001535672 18 1 0.001437842 0.001853601 0.000923836 ------------------------------------------------------------------- Cartesian Forces: Max 0.006531526 RMS 0.001603480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008200701 RMS 0.001968991 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= -1.57D-03 DEPred=-3.14D-03 R= 5.00D-01 TightC=F SS= 1.41D+00 RLast= 2.68D-01 DXNew= 5.0454D-01 8.0549D-01 Trust test= 5.00D-01 RLast= 2.68D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00230 0.00333 0.00355 0.00850 Eigenvalues --- 0.01341 0.02403 0.03381 0.04754 0.05319 Eigenvalues --- 0.05453 0.05501 0.05572 0.05679 0.06467 Eigenvalues --- 0.07601 0.08546 0.12355 0.15694 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16132 0.16412 0.17027 0.21959 0.23980 Eigenvalues --- 0.26619 0.28159 0.28440 0.29324 0.33080 Eigenvalues --- 0.33663 0.33962 0.34135 0.34211 0.34274 Eigenvalues --- 0.34295 0.34336 0.34406 0.42772 0.52057 Eigenvalues --- 0.53403 0.54964 0.98072 RFO step: Lambda=-6.53509693D-04 EMin= 2.29262155D-03 Quartic linear search produced a step of -0.31715. Iteration 1 RMS(Cart)= 0.03958973 RMS(Int)= 0.00075893 Iteration 2 RMS(Cart)= 0.00099977 RMS(Int)= 0.00027133 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00027133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91245 0.00058 -0.00017 0.00163 0.00146 2.91390 R2 2.90691 0.00250 0.00445 0.00015 0.00459 2.91150 R3 2.91895 -0.00791 -0.00712 -0.00894 -0.01606 2.90289 R4 2.70249 -0.00476 -0.00269 -0.00417 -0.00686 2.69563 R5 2.06968 0.00030 -0.00037 0.00109 0.00073 2.07041 R6 2.06777 -0.00005 -0.00038 0.00042 0.00004 2.06781 R7 2.06865 -0.00037 0.00157 -0.00285 -0.00128 2.06737 R8 2.89258 -0.00005 0.00024 -0.00043 -0.00019 2.89238 R9 2.07402 -0.00049 0.00145 -0.00292 -0.00148 2.07255 R10 2.06808 0.00050 0.00034 0.00053 0.00088 2.06896 R11 2.06945 0.00010 0.00010 0.00006 0.00016 2.06961 R12 2.07275 0.00005 -0.00055 0.00084 0.00029 2.07304 R13 2.06722 -0.00020 0.00016 -0.00061 -0.00045 2.06678 R14 2.56065 0.00232 -0.00527 0.00996 0.00469 2.56534 R15 2.29120 -0.00317 0.00084 -0.00335 -0.00251 2.28869 R16 1.84568 -0.00107 -0.00001 -0.00138 -0.00139 1.84429 R17 1.82999 0.00162 0.00133 0.00028 0.00161 1.83160 A1 1.92606 -0.00038 0.00311 0.01062 0.01402 1.94008 A2 1.86953 0.00051 0.00076 -0.00110 -0.00035 1.86918 A3 1.90759 0.00114 0.00592 -0.00146 0.00512 1.91271 A4 1.89481 0.00163 0.00171 0.00529 0.00666 1.90147 A5 1.87386 0.00133 0.02111 -0.01714 0.00414 1.87800 A6 1.99217 -0.00421 -0.03335 0.00458 -0.02891 1.96326 A7 1.92854 0.00034 -0.00155 0.00307 0.00151 1.93006 A8 1.93940 0.00034 -0.00029 0.00209 0.00181 1.94121 A9 1.90464 -0.00095 0.00325 -0.00814 -0.00489 1.89975 A10 1.90129 -0.00040 0.00052 -0.00269 -0.00216 1.89913 A11 1.88669 0.00019 0.00139 -0.00161 -0.00021 1.88647 A12 1.90234 0.00049 -0.00333 0.00729 0.00396 1.90630 A13 1.99111 0.00003 -0.00035 0.00063 0.00027 1.99138 A14 1.86638 -0.00032 0.00100 -0.00345 -0.00245 1.86393 A15 1.87894 0.00079 0.00393 0.00103 0.00496 1.88390 A16 1.91816 0.00014 -0.00007 -0.00091 -0.00098 1.91718 A17 1.93097 -0.00069 -0.00176 -0.00106 -0.00282 1.92815 A18 1.87354 0.00008 -0.00281 0.00398 0.00119 1.87473 A19 1.93065 0.00004 0.00033 -0.00045 -0.00012 1.93053 A20 1.94367 0.00022 -0.00124 0.00268 0.00144 1.94511 A21 1.93133 -0.00026 0.00146 -0.00297 -0.00151 1.92982 A22 1.87470 -0.00015 0.00055 -0.00145 -0.00090 1.87380 A23 1.89147 0.00005 0.00044 -0.00064 -0.00019 1.89128 A24 1.89008 0.00011 -0.00156 0.00286 0.00130 1.89138 A25 1.98623 -0.00820 0.00365 -0.02551 -0.02313 1.96311 A26 2.17548 0.00068 -0.01083 0.01781 0.00572 2.18120 A27 2.11977 0.00757 0.00761 0.01227 0.01862 2.13839 A28 1.86519 -0.00188 -0.00873 0.00344 -0.00529 1.85990 A29 1.90456 -0.00316 -0.01349 0.00424 -0.00924 1.89532 D1 3.08082 0.00007 0.00530 0.00091 0.00626 3.08708 D2 -1.08963 0.00002 0.00472 0.00098 0.00576 -1.08388 D3 1.00858 0.00023 0.00251 0.00605 0.00862 1.01720 D4 -1.14277 0.00212 0.00953 0.01240 0.02186 -1.12091 D5 0.96996 0.00207 0.00896 0.01247 0.02136 0.99132 D6 3.06817 0.00227 0.00675 0.01755 0.02422 3.09239 D7 1.02394 -0.00202 -0.02693 0.01641 -0.01050 1.01344 D8 3.13667 -0.00206 -0.02750 0.01648 -0.01100 3.12567 D9 -1.04831 -0.00186 -0.02971 0.02155 -0.00813 -1.05644 D10 -3.11062 -0.00042 -0.00400 -0.02291 -0.02678 -3.13740 D11 -0.98608 -0.00046 -0.00360 -0.02614 -0.02960 -1.01568 D12 1.02255 -0.00014 -0.00443 -0.02273 -0.02704 0.99552 D13 1.12856 -0.00179 -0.00775 -0.03072 -0.03850 1.09006 D14 -3.03008 -0.00182 -0.00735 -0.03394 -0.04132 -3.07140 D15 -1.02145 -0.00150 -0.00818 -0.03054 -0.03876 -1.06021 D16 -1.03310 0.00153 0.01910 -0.02894 -0.00994 -1.04304 D17 1.09144 0.00150 0.01949 -0.03216 -0.01276 1.07868 D18 3.10007 0.00181 0.01866 -0.02876 -0.01019 3.08988 D19 1.89575 0.00009 0.00486 0.04413 0.04880 1.94455 D20 -1.18381 -0.00112 -0.00624 -0.03956 -0.04589 -1.22970 D21 -2.30757 0.00081 0.00992 0.05895 0.06893 -2.23864 D22 0.89605 -0.00040 -0.00118 -0.02473 -0.02576 0.87030 D23 -0.21832 0.00095 0.01655 0.04387 0.06041 -0.15791 D24 2.98530 -0.00026 0.00545 -0.03981 -0.03428 2.95102 D25 -1.70678 0.00127 0.00426 0.03039 0.03447 -1.67231 D26 2.48705 0.00031 -0.01683 0.02845 0.01220 2.49925 D27 0.38606 -0.00005 -0.01173 0.03096 0.01883 0.40489 D28 3.04986 -0.00025 -0.00238 0.00277 0.00039 3.05025 D29 -1.14987 -0.00027 -0.00229 0.00241 0.00012 -1.14975 D30 0.95343 -0.00017 -0.00411 0.00581 0.00170 0.95513 D31 0.95413 0.00004 -0.00337 0.00745 0.00408 0.95821 D32 3.03759 0.00002 -0.00328 0.00709 0.00380 3.04139 D33 -1.14230 0.00012 -0.00510 0.01049 0.00539 -1.13692 D34 -1.11181 0.00028 0.00119 0.00376 0.00495 -1.10686 D35 0.97164 0.00026 0.00128 0.00340 0.00468 0.97632 D36 3.07494 0.00037 -0.00054 0.00680 0.00626 3.08120 D37 -3.09036 -0.00051 -0.00884 -0.03838 -0.04732 -3.13768 D38 -0.00858 0.00041 0.00154 0.04260 0.04424 0.03566 Item Value Threshold Converged? Maximum Force 0.008201 0.000450 NO RMS Force 0.001969 0.000300 NO Maximum Displacement 0.148258 0.001800 NO RMS Displacement 0.039878 0.001200 NO Predicted change in Energy=-6.633079D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004536 0.018664 0.005033 2 6 0 0.004190 0.009043 1.546973 3 1 0 1.029697 0.018685 1.932468 4 1 0 -0.531813 0.874452 1.948374 5 1 0 -0.480718 -0.907954 1.894571 6 6 0 -1.429022 -0.072994 -0.551985 7 6 0 -1.506604 -0.074495 -2.080600 8 1 0 -2.537459 -0.234257 -2.414154 9 1 0 -1.171322 0.882042 -2.500178 10 1 0 -0.882658 -0.870785 -2.496259 11 1 0 -1.864231 -0.998614 -0.156169 12 1 0 -2.004885 0.762130 -0.140109 13 6 0 0.627560 1.351027 -0.438114 14 8 0 1.838516 1.186569 -1.029214 15 1 0 2.153681 2.078130 -1.270618 16 8 0 0.103557 2.436321 -0.318232 17 8 0 0.728833 -1.110411 -0.480135 18 1 0 1.638829 -0.835710 -0.669547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541971 0.000000 3 H 2.183109 1.095611 0.000000 4 H 2.190119 1.094237 1.780703 0.000000 5 H 2.159734 1.094004 1.772414 1.783950 0.000000 6 C 1.540700 2.542922 3.496600 2.820361 2.753557 7 C 2.577224 3.930492 4.748287 4.252453 4.189163 8 H 3.518263 4.712718 5.628651 4.927830 4.821739 9 H 2.898990 4.303880 5.023766 4.494290 4.795293 10 H 2.799052 4.231823 4.905292 4.787872 4.409346 11 H 2.133806 2.721592 3.711081 3.116539 2.475453 12 H 2.147459 2.729427 3.749264 2.558187 3.041741 13 C 1.536141 2.475900 2.748911 2.695663 3.431137 14 O 2.407727 3.374619 3.284768 3.818626 4.279532 15 H 3.238443 4.103687 3.970443 4.361494 5.086765 16 O 2.441182 3.062767 3.430504 2.825002 4.052413 17 O 1.426465 2.426407 2.680677 3.380320 2.672683 18 H 1.963651 2.880731 2.805622 3.806553 3.327522 6 7 8 9 10 6 C 0.000000 7 C 1.530583 0.000000 8 H 2.173088 1.095191 0.000000 9 H 2.184939 1.097006 1.766311 0.000000 10 H 2.171448 1.093691 1.774902 1.776442 0.000000 11 H 1.096744 2.164561 2.477090 3.084050 2.540836 12 H 1.094848 2.171112 2.539233 2.505819 3.078514 13 C 2.504063 3.047053 4.054036 2.776333 3.384253 14 O 3.534268 3.726328 4.804785 3.363866 3.713450 15 H 4.240228 4.322910 5.353653 3.741402 4.406547 16 O 2.949593 3.464499 4.301144 2.966814 4.080854 17 O 2.395357 2.937991 3.895734 3.414825 2.592119 18 H 3.163426 3.530477 4.565828 3.768133 3.113841 11 12 13 14 15 11 H 0.000000 12 H 1.766425 0.000000 13 C 3.436470 2.713923 0.000000 14 O 4.387204 3.967668 1.357519 0.000000 15 H 5.181888 4.505950 1.884353 0.975955 0.000000 16 O 3.961973 2.698179 1.211121 2.253322 2.288744 17 O 2.615613 3.330952 2.463879 2.609405 3.580761 18 H 3.544224 4.013732 2.420340 2.063697 3.019408 16 17 18 16 O 0.000000 17 O 3.605064 0.000000 18 H 3.631345 0.969242 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 -0.157962 0.587314 0.031379 2 6 0 0.245747 1.887162 -0.693249 3 1 0 1.149331 2.313899 -0.244033 4 1 0 0.431674 1.706661 -1.756360 5 1 0 -0.562922 2.616387 -0.587748 6 6 0 -1.470636 0.017200 -0.539246 7 6 0 -1.937635 -1.273755 0.137535 8 1 0 -2.917480 -1.577470 -0.246010 9 1 0 -1.241551 -2.100267 -0.051585 10 1 0 -2.019562 -1.132770 1.219003 11 1 0 -2.232873 0.796748 -0.420297 12 1 0 -1.330186 -0.142578 -1.613228 13 6 0 0.970184 -0.428845 -0.201942 14 8 0 1.658684 -0.709843 0.933781 15 1 0 2.349295 -1.354252 0.688260 16 8 0 1.216485 -0.961607 -1.261335 17 8 0 -0.370915 0.857798 1.415681 18 1 0 0.442046 0.648402 1.900117 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2771143 1.8372437 1.6194949 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 414.7828558513 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= 2.02D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-13362/200967/Gau-10715.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999835 -0.011419 -0.006972 0.012318 Ang= -2.08 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) = -422.232885674 A.U. after 12 cycles NFock= 12 Conv=0.26D-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 0.003066113 0.000340702 0.002073380 2 6 -0.000880715 -0.000423397 0.000036053 3 1 0.000081694 0.000172452 -0.000088777 4 1 0.000046960 0.000007142 0.000127129 5 1 0.000062834 -0.000194026 0.000264426 6 6 -0.000548035 0.000469378 0.000475786 7 6 0.000314300 0.000266419 -0.000208082 8 1 -0.000087476 0.000012329 0.000081491 9 1 -0.000118815 -0.000204442 0.000108453 10 1 -0.000080678 -0.000088335 -0.000002564 11 1 0.000349645 -0.000220186 0.000101745 12 1 -0.000477291 0.000008137 -0.000072137 13 6 -0.006921899 0.000014394 -0.007132929 14 8 0.002903026 0.000398582 0.001577717 15 1 0.000096698 -0.000063647 0.000019557 16 8 0.002893191 -0.001775647 0.002675713 17 8 -0.000986533 0.000829648 -0.000702489 18 1 0.000286980 0.000450497 0.000665527 ------------------------------------------------------------------- Cartesian Forces: Max 0.007132929 RMS 0.001654759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002580969 RMS 0.000710849 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -4.80D-04 DEPred=-6.63D-04 R= 7.23D-01 TightC=F SS= 1.41D+00 RLast= 1.81D-01 DXNew= 8.4853D-01 5.4267D-01 Trust test= 7.23D-01 RLast= 1.81D-01 DXMaxT set to 5.43D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00225 0.00230 0.00332 0.00355 0.01216 Eigenvalues --- 0.02307 0.02403 0.03363 0.04758 0.05064 Eigenvalues --- 0.05441 0.05492 0.05578 0.05696 0.06515 Eigenvalues --- 0.07438 0.08532 0.12257 0.15595 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16087 Eigenvalues --- 0.16166 0.16445 0.17683 0.21420 0.22063 Eigenvalues --- 0.26526 0.28138 0.28430 0.29324 0.30259 Eigenvalues --- 0.33659 0.33968 0.34144 0.34210 0.34246 Eigenvalues --- 0.34280 0.34332 0.34404 0.41442 0.51956 Eigenvalues --- 0.53205 0.53950 0.97011 RFO step: Lambda=-9.83973023D-04 EMin= 2.24559278D-03 Quartic linear search produced a step of -0.24563. Iteration 1 RMS(Cart)= 0.04179123 RMS(Int)= 0.00121402 Iteration 2 RMS(Cart)= 0.00174487 RMS(Int)= 0.00050854 Iteration 3 RMS(Cart)= 0.00000216 RMS(Int)= 0.00050854 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050854 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91390 0.00035 -0.00036 0.00287 0.00251 2.91642 R2 2.91150 0.00040 -0.00113 0.00408 0.00295 2.91446 R3 2.90289 -0.00084 0.00394 -0.01865 -0.01470 2.88818 R4 2.69563 -0.00136 0.00168 -0.00954 -0.00785 2.68778 R5 2.07041 0.00004 -0.00018 0.00130 0.00112 2.07152 R6 2.06781 0.00004 -0.00001 0.00038 0.00037 2.06818 R7 2.06737 0.00022 0.00031 -0.00236 -0.00205 2.06532 R8 2.89238 0.00004 0.00005 -0.00033 -0.00028 2.89211 R9 2.07255 0.00008 0.00036 -0.00281 -0.00245 2.07010 R10 2.06896 0.00023 -0.00022 0.00138 0.00117 2.07013 R11 2.06961 0.00005 -0.00004 0.00025 0.00021 2.06982 R12 2.07304 -0.00025 -0.00007 0.00028 0.00021 2.07325 R13 2.06678 0.00003 0.00011 -0.00066 -0.00055 2.06623 R14 2.56534 0.00195 -0.00115 0.01210 0.01095 2.57629 R15 2.28869 -0.00258 0.00062 -0.00565 -0.00503 2.28366 R16 1.84429 -0.00004 0.00034 -0.00192 -0.00157 1.84271 R17 1.83160 0.00026 -0.00039 0.00159 0.00119 1.83280 A1 1.94008 -0.00091 -0.00344 0.01302 0.00954 1.94963 A2 1.86918 0.00074 0.00009 0.00332 0.00334 1.87252 A3 1.91271 0.00027 -0.00126 0.00294 0.00176 1.91447 A4 1.90147 0.00032 -0.00163 0.00974 0.00802 1.90948 A5 1.87800 0.00037 -0.00102 -0.00945 -0.01044 1.86756 A6 1.96326 -0.00083 0.00710 -0.01911 -0.01200 1.95126 A7 1.93006 -0.00026 -0.00037 0.00164 0.00126 1.93132 A8 1.94121 0.00015 -0.00044 0.00326 0.00282 1.94403 A9 1.89975 0.00034 0.00120 -0.00709 -0.00589 1.89386 A10 1.89913 -0.00006 0.00053 -0.00421 -0.00367 1.89546 A11 1.88647 -0.00004 0.00005 -0.00151 -0.00146 1.88502 A12 1.90630 -0.00013 -0.00097 0.00792 0.00695 1.91325 A13 1.99138 0.00001 -0.00007 0.00056 0.00049 1.99187 A14 1.86393 -0.00035 0.00060 -0.00707 -0.00647 1.85746 A15 1.88390 0.00039 -0.00122 0.00714 0.00592 1.88982 A16 1.91718 0.00015 0.00024 -0.00176 -0.00153 1.91565 A17 1.92815 -0.00022 0.00069 -0.00256 -0.00187 1.92628 A18 1.87473 0.00002 -0.00029 0.00392 0.00364 1.87837 A19 1.93053 -0.00015 0.00003 -0.00126 -0.00123 1.92930 A20 1.94511 0.00003 -0.00035 0.00306 0.00271 1.94782 A21 1.92982 0.00003 0.00037 -0.00282 -0.00245 1.92737 A22 1.87380 0.00003 0.00022 -0.00164 -0.00142 1.87238 A23 1.89128 0.00002 0.00005 -0.00077 -0.00072 1.89056 A24 1.89138 0.00004 -0.00032 0.00346 0.00314 1.89453 A25 1.96311 0.00012 0.00568 -0.03266 -0.02967 1.93344 A26 2.18120 0.00043 -0.00141 0.01672 0.01264 2.19384 A27 2.13839 -0.00046 -0.00457 0.01940 0.01214 2.15053 A28 1.85990 0.00019 0.00130 -0.00030 0.00100 1.86090 A29 1.89532 -0.00101 0.00227 -0.00719 -0.00492 1.89040 D1 3.08708 0.00002 -0.00154 0.02267 0.02113 3.10821 D2 -1.08388 -0.00013 -0.00141 0.02065 0.01923 -1.06464 D3 1.01720 0.00002 -0.00212 0.02789 0.02577 1.04297 D4 -1.12091 0.00035 -0.00537 0.04386 0.03849 -1.08241 D5 0.99132 0.00020 -0.00525 0.04184 0.03660 1.02792 D6 3.09239 0.00035 -0.00595 0.04908 0.04313 3.13553 D7 1.01344 -0.00004 0.00258 0.02444 0.02702 1.04046 D8 3.12567 -0.00019 0.00270 0.02242 0.02512 -3.13239 D9 -1.05644 -0.00004 0.00200 0.02966 0.03166 -1.02478 D10 -3.13740 0.00018 0.00658 -0.04014 -0.03353 3.11225 D11 -1.01568 0.00013 0.00727 -0.04704 -0.03973 -1.05541 D12 0.99552 0.00017 0.00664 -0.04256 -0.03589 0.95963 D13 1.09006 -0.00039 0.00946 -0.05793 -0.04850 1.04156 D14 -3.07140 -0.00044 0.01015 -0.06483 -0.05469 -3.12610 D15 -1.06021 -0.00040 0.00952 -0.06035 -0.05086 -1.11106 D16 -1.04304 0.00020 0.00244 -0.03482 -0.03239 -1.07543 D17 1.07868 0.00015 0.00313 -0.04171 -0.03858 1.04010 D18 3.08988 0.00019 0.00250 -0.03723 -0.03474 3.05514 D19 1.94455 -0.00144 -0.01199 -0.06532 -0.07726 1.86729 D20 -1.22970 0.00191 0.01127 0.05300 0.06419 -1.16552 D21 -2.23864 -0.00192 -0.01693 -0.04242 -0.05927 -2.29791 D22 0.87030 0.00143 0.00633 0.07590 0.08218 0.95247 D23 -0.15791 -0.00177 -0.01484 -0.05969 -0.07445 -0.23236 D24 2.95102 0.00159 0.00842 0.05864 0.06699 3.01802 D25 -1.67231 -0.00009 -0.00847 0.05938 0.05092 -1.62139 D26 2.49925 0.00064 -0.00300 0.04762 0.04467 2.54392 D27 0.40489 0.00050 -0.00463 0.05335 0.04867 0.45356 D28 3.05025 -0.00021 -0.00010 0.00487 0.00478 3.05503 D29 -1.14975 -0.00025 -0.00003 0.00397 0.00394 -1.14581 D30 0.95513 -0.00016 -0.00042 0.00849 0.00807 0.96319 D31 0.95821 0.00013 -0.00100 0.01485 0.01385 0.97206 D32 3.04139 0.00009 -0.00093 0.01396 0.01302 3.05441 D33 -1.13692 0.00018 -0.00132 0.01847 0.01715 -1.11977 D34 -1.10686 0.00014 -0.00122 0.01268 0.01146 -1.09540 D35 0.97632 0.00010 -0.00115 0.01178 0.01063 0.98695 D36 3.08120 0.00019 -0.00154 0.01630 0.01476 3.09595 D37 -3.13768 0.00170 0.01162 0.06005 0.07161 -3.06607 D38 0.03566 -0.00158 -0.01087 -0.05492 -0.06572 -0.03007 Item Value Threshold Converged? Maximum Force 0.002581 0.000450 NO RMS Force 0.000711 0.000300 NO Maximum Displacement 0.129621 0.001800 NO RMS Displacement 0.042333 0.001200 NO Predicted change in Energy=-5.943421D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006109 0.027450 -0.006124 2 6 0 0.013267 0.035155 1.537036 3 1 0 1.042539 0.087277 1.910589 4 1 0 -0.547431 0.884793 1.938933 5 1 0 -0.428865 -0.898330 1.894250 6 6 0 -1.441210 -0.093241 -0.557934 7 6 0 -1.528399 -0.065365 -2.085631 8 1 0 -2.557825 -0.242585 -2.415112 9 1 0 -1.219506 0.906544 -2.490162 10 1 0 -0.890648 -0.840863 -2.518530 11 1 0 -1.839014 -1.041976 -0.181557 12 1 0 -2.044049 0.713482 -0.126855 13 6 0 0.608885 1.345840 -0.474654 14 8 0 1.855116 1.142503 -0.988639 15 1 0 2.215902 2.022936 -1.202029 16 8 0 0.130002 2.443700 -0.314195 17 8 0 0.720968 -1.095590 -0.488935 18 1 0 1.637064 -0.819886 -0.648346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543301 0.000000 3 H 2.185642 1.096202 0.000000 4 H 2.193472 1.094435 1.779000 0.000000 5 H 2.155740 1.092922 1.771078 1.787620 0.000000 6 C 1.542263 2.553603 3.506451 2.826613 2.772403 7 C 2.578823 3.938344 4.754239 4.249966 4.212156 8 H 3.519573 4.723042 5.637652 4.926497 4.851090 9 H 2.900962 4.300856 5.015441 4.479848 4.806844 10 H 2.801528 4.246420 4.920950 4.792147 4.437249 11 H 2.129317 2.746765 3.735724 3.142786 2.513589 12 H 2.153698 2.731521 3.751045 2.556696 3.048216 13 C 1.528362 2.473772 2.731560 2.715701 3.424168 14 O 2.381772 3.316272 3.190502 3.795962 4.206260 15 H 3.217061 4.037988 3.848629 4.335553 5.011540 16 O 2.439611 3.040028 3.366767 2.822356 4.044593 17 O 1.422310 2.425693 2.694494 3.380134 2.653413 18 H 1.957152 2.853718 2.779308 3.791037 3.277043 6 7 8 9 10 6 C 0.000000 7 C 1.530436 0.000000 8 H 2.172151 1.095301 0.000000 9 H 2.186830 1.097118 1.765568 0.000000 10 H 2.169330 1.093401 1.774292 1.778310 0.000000 11 H 1.095447 2.162348 2.478807 3.083858 2.530077 12 H 1.095466 2.170092 2.532617 2.510451 3.076757 13 C 2.506148 3.025678 4.039371 2.756495 3.347790 14 O 3.546595 3.756396 4.840181 3.429803 3.716656 15 H 4.274053 4.377389 5.421496 3.835054 4.425514 16 O 2.994026 3.490514 4.342164 2.986444 4.085239 17 O 2.384215 2.944563 3.897212 3.432039 2.604121 18 H 3.164168 3.557421 4.588228 3.812196 3.144417 11 12 13 14 15 11 H 0.000000 12 H 1.768237 0.000000 13 C 3.432168 2.749345 0.000000 14 O 4.366913 4.016245 1.363312 0.000000 15 H 5.184341 4.584523 1.889454 0.975122 0.000000 16 O 4.005566 2.784825 1.208459 2.263627 2.305704 17 O 2.578927 3.324029 2.444043 2.558331 3.531081 18 H 3.514304 4.021662 2.403683 2.003577 2.953516 16 17 18 16 O 0.000000 17 O 3.592542 0.000000 18 H 3.610248 0.969874 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 -0.137054 0.579787 0.019342 2 6 0 0.343205 1.846322 -0.720264 3 1 0 1.291128 2.202990 -0.300872 4 1 0 0.484056 1.655284 -1.788653 5 1 0 -0.403751 2.632314 -0.583334 6 6 0 -1.494035 0.084069 -0.520512 7 6 0 -2.003609 -1.194983 0.147765 8 1 0 -3.006371 -1.444923 -0.215116 9 1 0 -1.354540 -2.051743 -0.072098 10 1 0 -2.052995 -1.065326 1.232328 11 1 0 -2.208741 0.897809 -0.356110 12 1 0 -1.400841 -0.062008 -1.602188 13 6 0 0.921226 -0.501424 -0.197261 14 8 0 1.635803 -0.714298 0.944091 15 1 0 2.333060 -1.358313 0.720618 16 8 0 1.188892 -1.024671 -1.253168 17 8 0 -0.319798 0.871047 1.399465 18 1 0 0.501419 0.654664 1.867906 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3038228 1.8288721 1.6200120 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 415.2839148443 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= 1.99D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-13362/200967/Gau-10715.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999759 0.006683 -0.001985 0.020829 Ang= 2.52 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) = -422.232737042 A.U. after 12 cycles NFock= 12 Conv=0.79D-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 -0.002740411 -0.001662537 -0.002571723 2 6 -0.000466777 0.000874452 -0.000787861 3 1 -0.000080193 0.000042720 -0.000553501 4 1 -0.000097795 -0.000345401 -0.000024543 5 1 -0.000638626 -0.000452494 0.000589320 6 6 -0.000260564 0.001197508 0.002130735 7 6 0.000120598 -0.000035881 -0.000121867 8 1 -0.000019443 -0.000068777 0.000089884 9 1 0.000126846 -0.000282800 0.000267173 10 1 0.000161065 -0.000036832 -0.000411887 11 1 -0.000707432 -0.000491699 0.000518372 12 1 -0.000226789 -0.000136053 0.000086491 13 6 0.004908595 -0.002105609 0.007965271 14 8 -0.000591909 0.005449135 -0.002768484 15 1 0.000742759 0.000567040 -0.000250080 16 8 -0.000076204 0.000173901 -0.004050623 17 8 0.000157278 -0.002308369 -0.001037166 18 1 -0.000310998 -0.000378304 0.000930489 ------------------------------------------------------------------- Cartesian Forces: Max 0.007965271 RMS 0.001836002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009154732 RMS 0.001564268 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 1 2 4 3 DE= 1.49D-04 DEPred=-5.94D-04 R=-2.50D-01 Trust test=-2.50D-01 RLast= 2.73D-01 DXMaxT set to 2.71D-01 ITU= -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.55298. Iteration 1 RMS(Cart)= 0.02369753 RMS(Int)= 0.00037623 Iteration 2 RMS(Cart)= 0.00053722 RMS(Int)= 0.00014161 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00014161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91642 -0.00079 -0.00139 0.00000 -0.00139 2.91503 R2 2.91446 -0.00019 -0.00163 0.00000 -0.00163 2.91282 R3 2.88818 0.00525 0.00813 0.00000 0.00813 2.89631 R4 2.68778 0.00208 0.00434 0.00000 0.00434 2.69212 R5 2.07152 -0.00027 -0.00062 0.00000 -0.00062 2.07090 R6 2.06818 -0.00022 -0.00021 0.00000 -0.00021 2.06798 R7 2.06532 0.00084 0.00113 0.00000 0.00113 2.06645 R8 2.89211 0.00016 0.00015 0.00000 0.00015 2.89226 R9 2.07010 0.00086 0.00136 0.00000 0.00136 2.07145 R10 2.07013 0.00006 -0.00065 0.00000 -0.00065 2.06948 R11 2.06982 0.00000 -0.00011 0.00000 -0.00011 2.06970 R12 2.07325 -0.00031 -0.00012 0.00000 -0.00012 2.07314 R13 2.06623 0.00029 0.00030 0.00000 0.00030 2.06653 R14 2.57629 0.00038 -0.00605 0.00000 -0.00605 2.57023 R15 2.28366 -0.00035 0.00278 0.00000 0.00278 2.28644 R16 1.84271 0.00084 0.00087 0.00000 0.00087 1.84358 R17 1.83280 -0.00056 -0.00066 0.00000 -0.00066 1.83214 A1 1.94963 -0.00126 -0.00528 0.00000 -0.00527 1.94436 A2 1.87252 -0.00053 -0.00185 0.00000 -0.00183 1.87070 A3 1.91447 0.00012 -0.00098 0.00000 -0.00099 1.91349 A4 1.90948 0.00038 -0.00443 0.00000 -0.00441 1.90507 A5 1.86756 0.00009 0.00577 0.00000 0.00577 1.87333 A6 1.95126 0.00120 0.00664 0.00000 0.00663 1.95789 A7 1.93132 -0.00075 -0.00070 0.00000 -0.00070 1.93062 A8 1.94403 0.00007 -0.00156 0.00000 -0.00156 1.94247 A9 1.89386 0.00057 0.00326 0.00000 0.00326 1.89712 A10 1.89546 0.00031 0.00203 0.00000 0.00203 1.89749 A11 1.88502 0.00020 0.00081 0.00000 0.00081 1.88582 A12 1.91325 -0.00041 -0.00384 0.00000 -0.00384 1.90940 A13 1.99187 -0.00078 -0.00027 0.00000 -0.00027 1.99160 A14 1.85746 0.00038 0.00358 0.00000 0.00358 1.86104 A15 1.88982 0.00028 -0.00328 0.00000 -0.00328 1.88655 A16 1.91565 0.00015 0.00085 0.00000 0.00085 1.91650 A17 1.92628 0.00031 0.00104 0.00000 0.00104 1.92732 A18 1.87837 -0.00032 -0.00201 0.00000 -0.00202 1.87635 A19 1.92930 -0.00012 0.00068 0.00000 0.00068 1.92998 A20 1.94782 -0.00033 -0.00150 0.00000 -0.00150 1.94632 A21 1.92737 0.00051 0.00136 0.00000 0.00136 1.92872 A22 1.87238 0.00022 0.00078 0.00000 0.00078 1.87317 A23 1.89056 -0.00011 0.00040 0.00000 0.00040 1.89096 A24 1.89453 -0.00017 -0.00174 0.00000 -0.00174 1.89279 A25 1.93344 0.00915 0.01641 0.00000 0.01715 1.95059 A26 2.19384 -0.00231 -0.00699 0.00000 -0.00624 2.18760 A27 2.15053 -0.00652 -0.00671 0.00000 -0.00596 2.14457 A28 1.86090 0.00087 -0.00055 0.00000 -0.00055 1.86035 A29 1.89040 0.00000 0.00272 0.00000 0.00272 1.89312 D1 3.10821 0.00007 -0.01168 0.00000 -0.01169 3.09653 D2 -1.06464 -0.00001 -0.01064 0.00000 -0.01064 -1.07528 D3 1.04297 -0.00009 -0.01425 0.00000 -0.01425 1.02872 D4 -1.08241 -0.00054 -0.02129 0.00000 -0.02129 -1.10370 D5 1.02792 -0.00062 -0.02024 0.00000 -0.02024 1.00768 D6 3.13553 -0.00070 -0.02385 0.00000 -0.02385 3.11168 D7 1.04046 0.00066 -0.01494 0.00000 -0.01494 1.02552 D8 -3.13239 0.00059 -0.01389 0.00000 -0.01389 3.13690 D9 -1.02478 0.00050 -0.01751 0.00000 -0.01750 -1.04229 D10 3.11225 -0.00007 0.01854 0.00000 0.01854 3.13078 D11 -1.05541 -0.00010 0.02197 0.00000 0.02196 -1.03345 D12 0.95963 -0.00014 0.01985 0.00000 0.01984 0.97947 D13 1.04156 0.00112 0.02682 0.00000 0.02683 1.06839 D14 -3.12610 0.00109 0.03024 0.00000 0.03025 -3.09585 D15 -1.11106 0.00105 0.02812 0.00000 0.02813 -1.08293 D16 -1.07543 -0.00060 0.01791 0.00000 0.01791 -1.05752 D17 1.04010 -0.00062 0.02133 0.00000 0.02133 1.06143 D18 3.05514 -0.00067 0.01921 0.00000 0.01921 3.07435 D19 1.86729 0.00188 0.04272 0.00000 0.04273 1.91001 D20 -1.16552 -0.00115 -0.03549 0.00000 -0.03549 -1.20101 D21 -2.29791 0.00027 0.03277 0.00000 0.03277 -2.26514 D22 0.95247 -0.00277 -0.04544 0.00000 -0.04545 0.90703 D23 -0.23236 0.00136 0.04117 0.00000 0.04117 -0.19119 D24 3.01802 -0.00167 -0.03705 0.00000 -0.03704 2.98097 D25 -1.62139 0.00000 -0.02816 0.00000 -0.02816 -1.64955 D26 2.54392 0.00139 -0.02470 0.00000 -0.02471 2.51921 D27 0.45356 0.00018 -0.02692 0.00000 -0.02690 0.42666 D28 3.05503 0.00006 -0.00264 0.00000 -0.00264 3.05239 D29 -1.14581 0.00004 -0.00218 0.00000 -0.00218 -1.14799 D30 0.96319 -0.00005 -0.00446 0.00000 -0.00446 0.95873 D31 0.97206 -0.00002 -0.00766 0.00000 -0.00766 0.96440 D32 3.05441 -0.00003 -0.00720 0.00000 -0.00720 3.04721 D33 -1.11977 -0.00012 -0.00948 0.00000 -0.00948 -1.12925 D34 -1.09540 0.00010 -0.00634 0.00000 -0.00634 -1.10174 D35 0.98695 0.00008 -0.00588 0.00000 -0.00588 0.98107 D36 3.09595 -0.00001 -0.00816 0.00000 -0.00816 3.08779 D37 -3.06607 -0.00152 -0.03960 0.00000 -0.03958 -3.10565 D38 -0.03007 0.00170 0.03634 0.00000 0.03632 0.00626 Item Value Threshold Converged? Maximum Force 0.009155 0.000450 NO RMS Force 0.001564 0.000300 NO Maximum Displacement 0.074060 0.001800 NO RMS Displacement 0.023557 0.001200 NO Predicted change in Energy=-2.651820D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000353 0.022505 0.000208 2 6 0 0.008110 0.020528 1.542749 3 1 0 1.035492 0.049162 1.923025 4 1 0 -0.539037 0.878982 1.944289 5 1 0 -0.457787 -0.904070 1.894663 6 6 0 -1.434640 -0.082114 -0.554577 7 6 0 -1.516242 -0.070403 -2.082873 8 1 0 -2.546469 -0.237962 -2.414696 9 1 0 -1.192683 0.893136 -2.495711 10 1 0 -0.885997 -0.857449 -2.506224 11 1 0 -1.853237 -1.018310 -0.167420 12 1 0 -2.022745 0.740461 -0.134102 13 6 0 0.619113 1.348686 -0.454287 14 8 0 1.846354 1.167120 -1.011790 15 1 0 2.182041 2.053933 -1.241220 16 8 0 0.115506 2.440114 -0.316090 17 8 0 0.725215 -1.103850 -0.483923 18 1 0 1.638043 -0.828624 -0.659916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542565 0.000000 3 H 2.184242 1.095875 0.000000 4 H 2.191617 1.094326 1.779943 0.000000 5 H 2.157950 1.093520 1.771818 1.785593 0.000000 6 C 1.541399 2.547712 3.501042 2.823144 2.761997 7 C 2.577941 3.934088 4.751091 4.251388 4.199538 8 H 3.518851 4.717421 5.632824 4.927281 4.834963 9 H 2.899873 4.302616 5.020188 4.487879 4.800563 10 H 2.800158 4.238449 4.912465 4.789848 4.421916 11 H 2.131802 2.732852 3.722125 3.128283 2.492493 12 H 2.150249 2.730294 3.749997 2.557398 3.044579 13 C 1.532664 2.474970 2.741122 2.704644 3.428147 14 O 2.396791 3.349549 3.243527 3.809399 4.248101 15 H 3.229657 4.075683 3.917414 4.351120 5.054922 16 O 2.440962 3.053065 3.402450 2.823982 4.049649 17 O 1.424608 2.426080 2.686840 3.380262 2.664033 18 H 1.960746 2.868706 2.793772 3.799669 3.305158 6 7 8 9 10 6 C 0.000000 7 C 1.530518 0.000000 8 H 2.172670 1.095240 0.000000 9 H 2.185785 1.097056 1.765979 0.000000 10 H 2.170502 1.093562 1.774630 1.777277 0.000000 11 H 1.096165 2.163574 2.477854 3.083973 2.536027 12 H 1.095124 2.170658 2.536278 2.507890 3.077739 13 C 2.505024 3.037408 4.047415 2.767227 3.367913 14 O 3.540416 3.739750 4.820715 3.393057 3.714560 15 H 4.256120 4.347238 5.384110 3.782851 4.414662 16 O 2.970094 3.476610 4.319993 2.975777 4.083334 17 O 2.390378 2.940882 3.896353 3.422511 2.597387 18 H 3.163819 3.542488 4.575836 3.787824 3.127373 11 12 13 14 15 11 H 0.000000 12 H 1.767234 0.000000 13 C 3.434746 2.729811 0.000000 14 O 4.379045 3.990276 1.360109 0.000000 15 H 5.184129 4.542152 1.886632 0.975583 0.000000 16 O 3.982304 2.737527 1.209931 2.258395 2.296861 17 O 2.599213 3.327934 2.455009 2.587064 3.559134 18 H 3.530945 4.017447 2.412712 2.037205 2.990482 16 17 18 16 O 0.000000 17 O 3.599943 0.000000 18 H 3.622290 0.969525 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 -0.148390 0.584280 0.026247 2 6 0 0.290156 1.870142 -0.704331 3 1 0 1.214561 2.265502 -0.268315 4 1 0 0.455733 1.684925 -1.770083 5 1 0 -0.491322 2.625528 -0.584042 6 6 0 -1.481753 0.047770 -0.530721 7 6 0 -1.967929 -1.238279 0.141732 8 1 0 -2.958595 -1.517646 -0.232550 9 1 0 -1.292855 -2.078747 -0.061789 10 1 0 -2.034881 -1.102601 1.224777 11 1 0 -2.222912 0.843180 -0.390778 12 1 0 -1.362871 -0.105843 -1.608482 13 6 0 0.948554 -0.461838 -0.200486 14 8 0 1.648158 -0.713829 0.938351 15 1 0 2.341304 -1.358584 0.702551 16 8 0 1.204379 -0.989578 -1.258776 17 8 0 -0.347662 0.863563 1.408925 18 1 0 0.469010 0.650591 1.886071 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2882516 1.8332661 1.6195678 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 414.9770657250 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= 1.99D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/200967/Gau-10715.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 0.002687 -0.000917 0.009512 Ang= 1.14 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999927 -0.003998 0.001076 -0.011317 Ang= -1.38 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -422.233137453 A.U. after 9 cycles NFock= 9 Conv=0.48D-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 0.000579658 -0.000412151 -0.000050974 2 6 -0.000693190 0.000152391 -0.000330237 3 1 0.000011091 0.000111652 -0.000286045 4 1 -0.000016298 -0.000149018 0.000060762 5 1 -0.000255387 -0.000296733 0.000401512 6 6 -0.000379879 0.000792924 0.001236404 7 6 0.000221326 0.000128593 -0.000175913 8 1 -0.000057223 -0.000024347 0.000088403 9 1 -0.000015237 -0.000238856 0.000172300 10 1 0.000031947 -0.000064570 -0.000182338 11 1 -0.000120413 -0.000327795 0.000299057 12 1 -0.000367128 -0.000049531 0.000006490 13 6 -0.001549612 -0.000834724 -0.000440176 14 8 0.001058461 0.002562987 -0.000220984 15 1 0.000376128 0.000215596 -0.000098374 16 8 0.001591849 -0.001127563 -0.000381735 17 8 -0.000452325 -0.000531837 -0.000886013 18 1 0.000036232 0.000092983 0.000787860 ------------------------------------------------------------------- Cartesian Forces: Max 0.002562987 RMS 0.000631313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003866320 RMS 0.000678403 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 4 3 5 ITU= 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00239 0.00334 0.00356 0.01120 Eigenvalues --- 0.02401 0.03350 0.04455 0.04769 0.05152 Eigenvalues --- 0.05431 0.05485 0.05587 0.05706 0.06881 Eigenvalues --- 0.07510 0.08537 0.12257 0.15529 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16014 0.16088 Eigenvalues --- 0.16171 0.16431 0.17855 0.22004 0.23673 Eigenvalues --- 0.27865 0.28153 0.28454 0.29325 0.33604 Eigenvalues --- 0.33875 0.34067 0.34209 0.34212 0.34274 Eigenvalues --- 0.34303 0.34404 0.34574 0.41701 0.51866 Eigenvalues --- 0.52839 0.53554 0.96277 RFO step: Lambda=-2.15894450D-04 EMin= 2.29356824D-03 Quartic linear search produced a step of -0.01400. Iteration 1 RMS(Cart)= 0.02257372 RMS(Int)= 0.00033198 Iteration 2 RMS(Cart)= 0.00046814 RMS(Int)= 0.00000874 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000874 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91503 -0.00015 -0.00002 -0.00023 -0.00024 2.91478 R2 2.91282 0.00009 -0.00002 0.00113 0.00111 2.91394 R3 2.89631 0.00163 0.00009 0.00197 0.00207 2.89838 R4 2.69212 0.00017 0.00005 -0.00089 -0.00084 2.69128 R5 2.07090 -0.00010 -0.00001 -0.00011 -0.00011 2.07079 R6 2.06798 -0.00008 0.00000 -0.00019 -0.00020 2.06778 R7 2.06645 0.00049 0.00001 0.00100 0.00101 2.06746 R8 2.89226 0.00011 0.00000 0.00028 0.00028 2.89254 R9 2.07145 0.00043 0.00002 0.00082 0.00083 2.07228 R10 2.06948 0.00016 -0.00001 0.00056 0.00056 2.07004 R11 2.06970 0.00002 0.00000 0.00009 0.00009 2.06979 R12 2.07314 -0.00028 0.00000 -0.00063 -0.00063 2.07251 R13 2.06653 0.00014 0.00000 0.00028 0.00028 2.06681 R14 2.57023 0.00106 -0.00007 0.00251 0.00244 2.57267 R15 2.28644 -0.00173 0.00003 -0.00194 -0.00191 2.28453 R16 1.84358 0.00034 0.00001 0.00031 0.00032 1.84390 R17 1.83214 -0.00009 -0.00001 0.00016 0.00015 1.83228 A1 1.94436 -0.00110 -0.00006 -0.00736 -0.00742 1.93694 A2 1.87070 0.00020 -0.00002 0.00019 0.00017 1.87087 A3 1.91349 0.00021 -0.00001 0.00096 0.00094 1.91443 A4 1.90507 0.00035 -0.00005 0.00328 0.00323 1.90830 A5 1.87333 0.00028 0.00007 0.00172 0.00178 1.87511 A6 1.95789 0.00003 0.00008 0.00104 0.00111 1.95900 A7 1.93062 -0.00046 -0.00001 -0.00234 -0.00234 1.92828 A8 1.94247 0.00012 -0.00002 0.00078 0.00076 1.94323 A9 1.89712 0.00043 0.00004 0.00165 0.00168 1.89880 A10 1.89749 0.00010 0.00002 -0.00055 -0.00053 1.89696 A11 1.88582 0.00006 0.00001 0.00067 0.00068 1.88651 A12 1.90940 -0.00025 -0.00004 -0.00020 -0.00024 1.90916 A13 1.99160 -0.00033 0.00000 -0.00112 -0.00112 1.99048 A14 1.86104 -0.00004 0.00004 -0.00186 -0.00182 1.85922 A15 1.88655 0.00033 -0.00004 0.00386 0.00382 1.89037 A16 1.91650 0.00016 0.00001 -0.00039 -0.00038 1.91611 A17 1.92732 0.00001 0.00001 0.00026 0.00027 1.92759 A18 1.87635 -0.00013 -0.00002 -0.00078 -0.00080 1.87555 A19 1.92998 -0.00014 0.00001 -0.00083 -0.00082 1.92916 A20 1.94632 -0.00012 -0.00002 -0.00041 -0.00043 1.94590 A21 1.92872 0.00024 0.00002 0.00109 0.00110 1.92982 A22 1.87317 0.00011 0.00001 0.00025 0.00026 1.87342 A23 1.89096 -0.00003 0.00000 -0.00015 -0.00015 1.89081 A24 1.89279 -0.00006 -0.00002 0.00006 0.00004 1.89282 A25 1.95059 0.00387 0.00018 0.00887 0.00901 1.95960 A26 2.18760 -0.00084 -0.00009 -0.00205 -0.00218 2.18542 A27 2.14457 -0.00304 -0.00009 -0.00735 -0.00747 2.13710 A28 1.86035 0.00050 -0.00001 0.00179 0.00178 1.86213 A29 1.89312 -0.00057 0.00003 -0.00454 -0.00451 1.88861 D1 3.09653 0.00004 -0.00013 0.01655 0.01641 3.11294 D2 -1.07528 -0.00007 -0.00012 0.01478 0.01466 -1.06062 D3 1.02872 -0.00003 -0.00016 0.01610 0.01593 1.04465 D4 -1.10370 -0.00004 -0.00024 0.01643 0.01619 -1.08751 D5 1.00768 -0.00015 -0.00023 0.01467 0.01444 1.02212 D6 3.11168 -0.00011 -0.00027 0.01598 0.01571 3.12739 D7 1.02552 0.00024 -0.00017 0.01837 0.01819 1.04372 D8 3.13690 0.00013 -0.00016 0.01660 0.01644 -3.12984 D9 -1.04229 0.00017 -0.00020 0.01791 0.01772 -1.02457 D10 3.13078 0.00007 0.00021 0.00499 0.00520 3.13598 D11 -1.03345 0.00003 0.00025 0.00249 0.00274 -1.03071 D12 0.97947 0.00003 0.00022 0.00253 0.00275 0.98221 D13 1.06839 0.00027 0.00030 0.00714 0.00744 1.07583 D14 -3.09585 0.00023 0.00034 0.00464 0.00498 -3.09086 D15 -1.08293 0.00022 0.00032 0.00467 0.00499 -1.07794 D16 -1.05752 -0.00014 0.00020 0.00293 0.00313 -1.05439 D17 1.06143 -0.00017 0.00024 0.00043 0.00067 1.06210 D18 3.07435 -0.00018 0.00022 0.00047 0.00068 3.07503 D19 1.91001 0.00005 0.00048 -0.05091 -0.05044 1.85958 D20 -1.20101 0.00057 -0.00040 -0.03178 -0.03217 -1.23318 D21 -2.26514 -0.00096 0.00037 -0.05778 -0.05742 -2.32255 D22 0.90703 -0.00044 -0.00051 -0.03865 -0.03915 0.86787 D23 -0.19119 -0.00037 0.00047 -0.05283 -0.05237 -0.24356 D24 2.98097 0.00015 -0.00042 -0.03370 -0.03411 2.94686 D25 -1.64955 -0.00006 -0.00032 0.03052 0.03020 -1.61934 D26 2.51921 0.00098 -0.00028 0.03783 0.03755 2.55676 D27 0.42666 0.00036 -0.00030 0.03205 0.03174 0.45840 D28 3.05239 -0.00009 -0.00003 0.00346 0.00343 3.05582 D29 -1.14799 -0.00012 -0.00002 0.00295 0.00293 -1.14506 D30 0.95873 -0.00011 -0.00005 0.00349 0.00344 0.96217 D31 0.96440 0.00006 -0.00009 0.00687 0.00679 0.97119 D32 3.04721 0.00003 -0.00008 0.00636 0.00628 3.05350 D33 -1.12925 0.00004 -0.00011 0.00690 0.00679 -1.12246 D34 -1.10174 0.00012 -0.00007 0.00791 0.00784 -1.09389 D35 0.98107 0.00009 -0.00007 0.00741 0.00734 0.98841 D36 3.08779 0.00010 -0.00009 0.00794 0.00785 3.09564 D37 -3.10565 0.00032 -0.00045 0.01249 0.01202 -3.09363 D38 0.00626 -0.00015 0.00041 -0.00600 -0.00557 0.00069 Item Value Threshold Converged? Maximum Force 0.003866 0.000450 NO RMS Force 0.000678 0.000300 NO Maximum Displacement 0.093679 0.001800 NO RMS Displacement 0.022503 0.001200 NO Predicted change in Energy=-1.098110D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001456 0.021892 -0.010993 2 6 0 0.011821 0.019744 1.531407 3 1 0 1.039992 0.062718 1.908011 4 1 0 -0.545081 0.871030 1.934510 5 1 0 -0.441060 -0.911057 1.885614 6 6 0 -1.438367 -0.079549 -0.553531 7 6 0 -1.530901 -0.075415 -2.081392 8 1 0 -2.565056 -0.236861 -2.404062 9 1 0 -1.203437 0.883416 -2.501169 10 1 0 -0.910036 -0.869340 -2.506139 11 1 0 -1.855279 -1.013904 -0.158936 12 1 0 -2.023657 0.745166 -0.132552 13 6 0 0.623684 1.347627 -0.466699 14 8 0 1.877604 1.182943 -0.970652 15 1 0 2.210013 2.073312 -1.191647 16 8 0 0.107085 2.434915 -0.355232 17 8 0 0.721208 -1.106725 -0.497228 18 1 0 1.640697 -0.838067 -0.647202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542436 0.000000 3 H 2.182384 1.095816 0.000000 4 H 2.191967 1.094222 1.779475 0.000000 5 H 2.159474 1.094054 1.772640 1.785790 0.000000 6 C 1.541989 2.541628 3.495954 2.809254 2.763233 7 C 2.577623 3.929550 4.748042 4.242059 4.197998 8 H 3.518624 4.711056 5.628506 4.912324 4.833964 9 H 2.897407 4.299355 5.014717 4.484287 4.800543 10 H 2.801940 4.235808 4.914882 4.783456 4.416919 11 H 2.131250 2.722453 3.716716 3.106785 2.488127 12 H 2.153831 2.727301 3.743739 2.544558 3.052979 13 C 1.533757 2.475899 2.731950 2.712740 3.430555 14 O 2.406017 3.330837 3.200499 3.795611 4.233118 15 H 3.237282 4.057611 3.875476 4.336921 5.040256 16 O 2.439741 3.066191 3.408797 2.848503 4.064158 17 O 1.424164 2.426421 2.693398 3.380585 2.658399 18 H 1.957396 2.852264 2.775135 3.789971 3.279359 6 7 8 9 10 6 C 0.000000 7 C 1.530666 0.000000 8 H 2.172242 1.095288 0.000000 9 H 2.185357 1.096723 1.765915 0.000000 10 H 2.171539 1.093710 1.774695 1.777150 0.000000 11 H 1.096604 2.163752 2.479550 3.083955 2.534511 12 H 1.095419 2.171207 2.533228 2.510422 3.079075 13 C 2.509268 3.045410 4.053645 2.773614 3.380319 14 O 3.572610 3.799357 4.879317 3.453262 3.786888 15 H 4.284003 4.404896 5.441335 3.844781 4.485732 16 O 2.958086 3.458957 4.298421 2.954601 4.071737 17 O 2.392076 2.940268 3.897718 3.417704 2.598660 18 H 3.172500 3.563365 4.597429 3.806546 3.156400 11 12 13 14 15 11 H 0.000000 12 H 1.767308 0.000000 13 C 3.437558 2.735513 0.000000 14 O 4.406749 4.014213 1.361399 0.000000 15 H 5.208070 4.561756 1.889076 0.975752 0.000000 16 O 3.972878 2.728534 1.208922 2.254089 2.291867 17 O 2.600258 3.331182 2.456479 2.608441 3.579301 18 H 3.534285 4.024796 2.417469 2.060394 3.016069 16 17 18 16 O 0.000000 17 O 3.597294 0.000000 18 H 3.626241 0.969603 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 -0.149599 0.579639 0.015197 2 6 0 0.282988 1.842460 -0.757629 3 1 0 1.220738 2.238096 -0.351538 4 1 0 0.423943 1.629367 -1.821605 5 1 0 -0.488454 2.609254 -0.639912 6 6 0 -1.489691 0.036568 -0.520487 7 6 0 -1.981920 -1.224462 0.193972 8 1 0 -2.974711 -1.509630 -0.170311 9 1 0 -1.311970 -2.074389 0.016229 10 1 0 -2.046874 -1.054539 1.272447 11 1 0 -2.223601 0.842305 -0.399228 12 1 0 -1.380797 -0.149977 -1.594399 13 6 0 0.944652 -0.475121 -0.190976 14 8 0 1.703015 -0.656943 0.924924 15 1 0 2.394030 -1.305140 0.691622 16 8 0 1.166789 -1.055701 -1.227834 17 8 0 -0.337816 0.899508 1.390152 18 1 0 0.493212 0.725240 1.858291 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3029713 1.8244235 1.6063456 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 414.6643217686 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= 2.05D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-13362/200967/Gau-10715.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999845 0.016218 -0.006884 0.000537 Ang= 2.02 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) = -422.233262072 A.U. after 11 cycles NFock= 11 Conv=0.82D-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 -0.000881945 -0.000215677 -0.000281337 2 6 0.000321824 0.000343363 0.000021867 3 1 0.000042748 0.000007871 0.000123907 4 1 -0.000004807 -0.000023222 0.000060072 5 1 -0.000120583 -0.000001673 -0.000002580 6 6 0.000195316 0.000131442 0.000471121 7 6 -0.000063784 -0.000016732 -0.000121493 8 1 -0.000043362 -0.000032223 -0.000011042 9 1 0.000027261 -0.000079317 0.000153269 10 1 -0.000000046 -0.000000864 -0.000066517 11 1 -0.000103061 -0.000097804 0.000150731 12 1 0.000181172 -0.000137116 -0.000053041 13 6 0.000563099 -0.000257530 0.000409077 14 8 0.000095999 -0.000133941 -0.000047712 15 1 -0.000205984 0.000024805 0.000095589 16 8 -0.000237133 0.000414415 -0.000301129 17 8 -0.000116118 0.000221592 -0.001268218 18 1 0.000349402 -0.000147389 0.000667434 ------------------------------------------------------------------- Cartesian Forces: Max 0.001268218 RMS 0.000298281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000585523 RMS 0.000166136 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 3 5 6 DE= -1.25D-04 DEPred=-1.10D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 4.5633D-01 4.1327D-01 Trust test= 1.13D+00 RLast= 1.38D-01 DXMaxT set to 4.13D-01 ITU= 1 0 -1 1 1 0 Eigenvalues --- 0.00188 0.00237 0.00261 0.00357 0.00780 Eigenvalues --- 0.02402 0.03367 0.04693 0.04788 0.05266 Eigenvalues --- 0.05476 0.05509 0.05591 0.05705 0.06803 Eigenvalues --- 0.07623 0.08529 0.12297 0.15498 0.15936 Eigenvalues --- 0.16000 0.16000 0.16000 0.16014 0.16114 Eigenvalues --- 0.16183 0.16400 0.17879 0.22026 0.23704 Eigenvalues --- 0.28016 0.28377 0.29097 0.29324 0.33647 Eigenvalues --- 0.33941 0.34113 0.34158 0.34210 0.34272 Eigenvalues --- 0.34331 0.34404 0.36243 0.42090 0.51899 Eigenvalues --- 0.53098 0.55119 0.99528 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.37817873D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.44372 -0.44372 Iteration 1 RMS(Cart)= 0.04047397 RMS(Int)= 0.00120345 Iteration 2 RMS(Cart)= 0.00158443 RMS(Int)= 0.00001872 Iteration 3 RMS(Cart)= 0.00000206 RMS(Int)= 0.00001867 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001867 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91478 0.00021 -0.00011 0.00188 0.00177 2.91656 R2 2.91394 -0.00037 0.00049 -0.00115 -0.00066 2.91328 R3 2.89838 0.00008 0.00092 -0.00274 -0.00182 2.89656 R4 2.69128 0.00026 -0.00037 -0.00146 -0.00183 2.68945 R5 2.07079 0.00007 -0.00005 0.00069 0.00064 2.07143 R6 2.06778 0.00001 -0.00009 0.00013 0.00004 2.06782 R7 2.06746 0.00005 0.00045 -0.00014 0.00031 2.06777 R8 2.89254 0.00007 0.00012 0.00040 0.00053 2.89307 R9 2.07228 0.00017 0.00037 0.00028 0.00064 2.07292 R10 2.07004 -0.00022 0.00025 -0.00053 -0.00028 2.06976 R11 2.06979 0.00004 0.00004 0.00030 0.00034 2.07013 R12 2.07251 -0.00012 -0.00028 -0.00067 -0.00095 2.07156 R13 2.06681 0.00003 0.00012 0.00008 0.00021 2.06702 R14 2.57267 -0.00010 0.00108 0.00440 0.00548 2.57815 R15 2.28453 0.00045 -0.00085 -0.00155 -0.00240 2.28214 R16 1.84390 -0.00007 0.00014 -0.00060 -0.00045 1.84345 R17 1.83228 0.00019 0.00007 0.00088 0.00095 1.83323 A1 1.93694 -0.00024 -0.00329 -0.00135 -0.00464 1.93230 A2 1.87087 -0.00019 0.00008 -0.00230 -0.00221 1.86865 A3 1.91443 0.00031 0.00042 0.00384 0.00425 1.91868 A4 1.90830 0.00039 0.00143 0.00726 0.00869 1.91699 A5 1.87511 -0.00002 0.00079 -0.00277 -0.00198 1.87314 A6 1.95900 -0.00025 0.00049 -0.00464 -0.00415 1.95485 A7 1.92828 0.00018 -0.00104 0.00210 0.00106 1.92934 A8 1.94323 0.00004 0.00034 0.00132 0.00165 1.94488 A9 1.89880 -0.00008 0.00075 -0.00260 -0.00185 1.89695 A10 1.89696 -0.00009 -0.00023 -0.00175 -0.00198 1.89498 A11 1.88651 -0.00001 0.00030 0.00027 0.00057 1.88708 A12 1.90916 -0.00005 -0.00011 0.00065 0.00054 1.90970 A13 1.99048 0.00007 -0.00050 0.00038 -0.00012 1.99036 A14 1.85922 -0.00001 -0.00081 -0.00230 -0.00310 1.85612 A15 1.89037 -0.00009 0.00170 0.00133 0.00302 1.89339 A16 1.91611 0.00000 -0.00017 0.00008 -0.00009 1.91602 A17 1.92759 0.00003 0.00012 0.00001 0.00012 1.92771 A18 1.87555 -0.00001 -0.00036 0.00045 0.00010 1.87565 A19 1.92916 0.00004 -0.00037 -0.00003 -0.00040 1.92876 A20 1.94590 -0.00019 -0.00019 -0.00145 -0.00164 1.94426 A21 1.92982 0.00011 0.00049 0.00062 0.00111 1.93094 A22 1.87342 0.00008 0.00011 0.00046 0.00057 1.87399 A23 1.89081 -0.00005 -0.00007 -0.00030 -0.00037 1.89044 A24 1.89282 0.00001 0.00002 0.00073 0.00075 1.89357 A25 1.95960 -0.00005 0.00400 -0.00602 -0.00211 1.95750 A26 2.18542 0.00016 -0.00097 0.00532 0.00427 2.18968 A27 2.13710 -0.00010 -0.00332 0.00013 -0.00327 2.13383 A28 1.86213 -0.00040 0.00079 -0.00248 -0.00169 1.86044 A29 1.88861 0.00001 -0.00200 -0.00200 -0.00400 1.88461 D1 3.11294 -0.00008 0.00728 -0.00461 0.00267 3.11560 D2 -1.06062 -0.00004 0.00651 -0.00452 0.00198 -1.05863 D3 1.04465 -0.00013 0.00707 -0.00459 0.00247 1.04713 D4 -1.08751 0.00013 0.00719 0.00201 0.00920 -1.07831 D5 1.02212 0.00017 0.00641 0.00210 0.00852 1.03064 D6 3.12739 0.00008 0.00697 0.00203 0.00900 3.13639 D7 1.04372 -0.00010 0.00807 -0.00278 0.00529 1.04901 D8 -3.12984 -0.00006 0.00730 -0.00269 0.00461 -3.12523 D9 -1.02457 -0.00015 0.00786 -0.00276 0.00510 -1.01947 D10 3.13598 -0.00009 0.00231 0.01689 0.01919 -3.12801 D11 -1.03071 -0.00006 0.00122 0.01562 0.01683 -1.01388 D12 0.98221 -0.00011 0.00122 0.01562 0.01683 0.99905 D13 1.07583 0.00005 0.00330 0.01602 0.01933 1.09516 D14 -3.09086 0.00008 0.00221 0.01475 0.01697 -3.07390 D15 -1.07794 0.00003 0.00221 0.01475 0.01697 -1.06097 D16 -1.05439 0.00014 0.00139 0.01906 0.02045 -1.03394 D17 1.06210 0.00017 0.00030 0.01779 0.01809 1.08019 D18 3.07503 0.00012 0.00030 0.01779 0.01809 3.09312 D19 1.85958 0.00006 -0.02238 -0.07303 -0.09543 1.76415 D20 -1.23318 -0.00008 -0.01428 -0.06019 -0.07445 -1.30763 D21 -2.32255 -0.00013 -0.02548 -0.07192 -0.09741 -2.41996 D22 0.86787 -0.00026 -0.01737 -0.05907 -0.07643 0.79144 D23 -0.24356 -0.00005 -0.02324 -0.07349 -0.09674 -0.34031 D24 2.94686 -0.00019 -0.01514 -0.06064 -0.07577 2.87110 D25 -1.61934 0.00046 0.01340 0.08043 0.09383 -1.52552 D26 2.55676 0.00059 0.01666 0.08151 0.09818 2.65494 D27 0.45840 0.00027 0.01409 0.07715 0.09123 0.54964 D28 3.05582 0.00004 0.00152 0.00518 0.00670 3.06252 D29 -1.14506 0.00004 0.00130 0.00479 0.00609 -1.13897 D30 0.96217 0.00001 0.00152 0.00517 0.00670 0.96887 D31 0.97119 0.00001 0.00301 0.00781 0.01082 0.98201 D32 3.05350 0.00001 0.00279 0.00742 0.01021 3.06370 D33 -1.12246 -0.00003 0.00301 0.00780 0.01082 -1.11164 D34 -1.09389 0.00000 0.00348 0.00720 0.01068 -1.08322 D35 0.98841 0.00000 0.00326 0.00681 0.01007 0.99848 D36 3.09564 -0.00004 0.00348 0.00719 0.01068 3.10632 D37 -3.09363 -0.00005 0.00533 0.00965 0.01493 -3.07870 D38 0.00069 0.00009 -0.00247 -0.00261 -0.00503 -0.00434 Item Value Threshold Converged? Maximum Force 0.000586 0.000450 NO RMS Force 0.000166 0.000300 YES Maximum Displacement 0.176637 0.001800 NO RMS Displacement 0.040437 0.001200 NO Predicted change in Energy=-9.575467D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000928 0.028204 -0.031489 2 6 0 0.025284 0.017748 1.511658 3 1 0 1.056537 0.063581 1.880398 4 1 0 -0.531007 0.864010 1.926090 5 1 0 -0.420525 -0.917736 1.862992 6 6 0 -1.445644 -0.073557 -0.554679 7 6 0 -1.557008 -0.088641 -2.081493 8 1 0 -2.597090 -0.242710 -2.388961 9 1 0 -1.224481 0.861200 -2.516158 10 1 0 -0.950592 -0.894842 -2.504270 11 1 0 -1.858129 -1.002979 -0.143196 12 1 0 -2.025195 0.756624 -0.136902 13 6 0 0.625004 1.353643 -0.482257 14 8 0 1.919043 1.201766 -0.886873 15 1 0 2.251466 2.094216 -1.098175 16 8 0 0.089425 2.434652 -0.427453 17 8 0 0.713927 -1.095620 -0.535609 18 1 0 1.648745 -0.847716 -0.611518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543375 0.000000 3 H 2.184233 1.096154 0.000000 4 H 2.194002 1.094246 1.778503 0.000000 5 H 2.159047 1.094218 1.773415 1.786284 0.000000 6 C 1.541640 2.538053 3.494183 2.805318 2.758376 7 C 2.577466 3.927557 4.748723 4.245109 4.187834 8 H 3.518631 4.707389 5.627631 4.910519 4.824126 9 H 2.892938 4.300770 5.016866 4.496052 4.794571 10 H 2.805717 4.232355 4.916549 4.785155 4.399372 11 H 2.128828 2.706967 3.705099 3.086883 2.469567 12 H 2.155663 2.732792 3.747917 2.549523 3.062356 13 C 1.532792 2.473858 2.726283 2.715923 3.428190 14 O 2.405845 3.277372 3.114027 3.745608 4.186600 15 H 3.235916 4.009842 3.797793 4.289726 4.997990 16 O 2.440412 3.099304 3.447239 2.896725 4.092028 17 O 1.423195 2.430045 2.701521 3.383781 2.659306 18 H 1.954219 2.809365 2.718606 3.757763 3.226451 6 7 8 9 10 6 C 0.000000 7 C 1.530945 0.000000 8 H 2.172333 1.095466 0.000000 9 H 2.184052 1.096223 1.766027 0.000000 10 H 2.172670 1.093819 1.774691 1.777313 0.000000 11 H 1.096945 2.164182 2.483451 3.083443 2.531795 12 H 1.095270 2.171429 2.529327 2.512556 3.080023 13 C 2.515896 3.065766 4.070105 2.792822 3.409799 14 O 3.613574 3.895535 4.973755 3.557007 3.904682 15 H 4.320099 4.498473 5.534966 3.951357 4.600516 16 O 2.943422 3.437092 4.270029 2.926567 4.059598 17 O 2.389294 2.925903 3.889113 3.392513 2.585838 18 H 3.190267 3.607475 4.642462 3.847529 3.215787 11 12 13 14 15 11 H 0.000000 12 H 1.767527 0.000000 13 C 3.440143 2.738478 0.000000 14 O 4.436325 4.039508 1.364301 0.000000 15 H 5.233869 4.582907 1.890286 0.975511 0.000000 16 O 3.961196 2.715109 1.207654 2.253570 2.289146 17 O 2.603467 3.330550 2.451458 2.617952 3.585466 18 H 3.541412 4.036955 2.431201 2.085487 3.042215 16 17 18 16 O 0.000000 17 O 3.586714 0.000000 18 H 3.638585 0.970105 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 -0.140773 0.570486 -0.008586 2 6 0 0.313785 1.789225 -0.839283 3 1 0 1.266068 2.178832 -0.461239 4 1 0 0.437867 1.529706 -1.895042 5 1 0 -0.438384 2.578268 -0.744603 6 6 0 -1.498170 0.042112 -0.513510 7 6 0 -2.031036 -1.159129 0.271898 8 1 0 -3.030353 -1.435954 -0.081343 9 1 0 -1.385405 -2.036332 0.147881 10 1 0 -2.096238 -0.924281 1.338217 11 1 0 -2.203360 0.878758 -0.435921 12 1 0 -1.400230 -0.207898 -1.575357 13 6 0 0.932327 -0.511564 -0.173135 14 8 0 1.768371 -0.574962 0.903120 15 1 0 2.447225 -1.242208 0.689666 16 8 0 1.094914 -1.193187 -1.156693 17 8 0 -0.312886 0.948151 1.352748 18 1 0 0.542818 0.854310 1.800037 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3348973 1.8140826 1.5854959 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 414.4428887747 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= 2.14D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-13362/200967/Gau-10715.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999532 0.027924 -0.007923 0.009665 Ang= 3.51 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) = -422.233398434 A.U. after 12 cycles NFock= 12 Conv=0.89D-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 -0.002126984 -0.000321982 -0.000136985 2 6 0.001075993 0.000172901 0.000055680 3 1 -0.000044670 -0.000010949 0.000058610 4 1 -0.000197793 0.000012683 -0.000002119 5 1 -0.000095359 0.000155286 0.000049251 6 6 0.000773234 -0.000604022 -0.000007279 7 6 -0.000262162 -0.000114737 -0.000047445 8 1 -0.000001456 0.000010825 0.000045307 9 1 0.000134047 0.000060628 0.000069150 10 1 -0.000049678 0.000170438 0.000008759 11 1 -0.000335656 0.000120819 -0.000077664 12 1 0.000461386 -0.000089967 0.000030268 13 6 0.003483654 -0.000718438 0.000802617 14 8 -0.001606401 -0.000847084 0.000174982 15 1 -0.000230916 0.000111034 -0.000001279 16 8 -0.001546771 0.002011049 -0.000568656 17 8 0.000372757 0.000241547 -0.001101323 18 1 0.000196774 -0.000360031 0.000648126 ------------------------------------------------------------------- Cartesian Forces: Max 0.003483654 RMS 0.000779712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002461822 RMS 0.000423157 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 3 5 6 7 DE= -1.36D-04 DEPred=-9.58D-05 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 2.77D-01 DXNew= 6.9504D-01 8.2950D-01 Trust test= 1.42D+00 RLast= 2.77D-01 DXMaxT set to 6.95D-01 ITU= 1 1 0 -1 1 1 0 Eigenvalues --- 0.00074 0.00237 0.00279 0.00358 0.00647 Eigenvalues --- 0.02408 0.03520 0.04714 0.04839 0.05271 Eigenvalues --- 0.05460 0.05504 0.05594 0.05718 0.06786 Eigenvalues --- 0.07691 0.08556 0.12487 0.15624 0.15909 Eigenvalues --- 0.16000 0.16000 0.16014 0.16018 0.16117 Eigenvalues --- 0.16213 0.16385 0.18464 0.22084 0.23754 Eigenvalues --- 0.28093 0.28416 0.29324 0.30409 0.33642 Eigenvalues --- 0.33937 0.34121 0.34150 0.34215 0.34291 Eigenvalues --- 0.34350 0.34411 0.35843 0.42777 0.52067 Eigenvalues --- 0.53350 0.60353 1.10587 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-2.98374899D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.95886 -0.92082 -0.03804 Iteration 1 RMS(Cart)= 0.07881273 RMS(Int)= 0.00791236 Iteration 2 RMS(Cart)= 0.00876099 RMS(Int)= 0.00013189 Iteration 3 RMS(Cart)= 0.00012280 RMS(Int)= 0.00003219 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91656 0.00017 0.00169 0.00217 0.00386 2.92041 R2 2.91328 -0.00067 -0.00059 -0.00302 -0.00361 2.90967 R3 2.89656 0.00040 -0.00167 0.00128 -0.00039 2.89617 R4 2.68945 0.00054 -0.00179 -0.00108 -0.00286 2.68658 R5 2.07143 -0.00003 0.00061 0.00019 0.00080 2.07223 R6 2.06782 0.00011 0.00004 0.00056 0.00060 2.06842 R7 2.06777 -0.00007 0.00034 0.00029 0.00063 2.06840 R8 2.89307 -0.00005 0.00052 0.00008 0.00060 2.89366 R9 2.07292 -0.00001 0.00065 0.00039 0.00103 2.07396 R10 2.06976 -0.00030 -0.00025 -0.00075 -0.00100 2.06876 R11 2.07013 -0.00002 0.00033 0.00015 0.00048 2.07061 R12 2.07156 0.00007 -0.00093 -0.00060 -0.00153 2.07003 R13 2.06702 -0.00015 0.00021 -0.00060 -0.00039 2.06663 R14 2.57815 -0.00172 0.00535 0.00201 0.00736 2.58552 R15 2.28214 0.00246 -0.00237 0.00020 -0.00217 2.27996 R16 1.84345 0.00002 -0.00042 -0.00003 -0.00045 1.84300 R17 1.83323 0.00005 0.00092 0.00078 0.00169 1.83493 A1 1.93230 0.00037 -0.00473 -0.00058 -0.00529 1.92701 A2 1.86865 -0.00028 -0.00212 -0.00371 -0.00580 1.86285 A3 1.91868 0.00002 0.00411 0.00357 0.00765 1.92633 A4 1.91699 0.00000 0.00845 0.00714 0.01560 1.93259 A5 1.87314 -0.00001 -0.00183 0.00026 -0.00152 1.87161 A6 1.95485 -0.00008 -0.00394 -0.00664 -0.01056 1.94428 A7 1.92934 0.00016 0.00093 0.00062 0.00154 1.93088 A8 1.94488 -0.00014 0.00161 -0.00021 0.00140 1.94628 A9 1.89695 0.00008 -0.00171 0.00090 -0.00081 1.89613 A10 1.89498 0.00003 -0.00192 -0.00105 -0.00297 1.89202 A11 1.88708 -0.00004 0.00058 0.00141 0.00199 1.88907 A12 1.90970 -0.00010 0.00051 -0.00164 -0.00113 1.90857 A13 1.99036 0.00026 -0.00015 0.00141 0.00125 1.99161 A14 1.85612 0.00027 -0.00305 0.00459 0.00154 1.85766 A15 1.89339 -0.00045 0.00304 -0.00406 -0.00102 1.89237 A16 1.91602 -0.00016 -0.00010 0.00235 0.00224 1.91826 A17 1.92771 0.00005 0.00013 -0.00347 -0.00335 1.92437 A18 1.87565 0.00002 0.00007 -0.00069 -0.00062 1.87503 A19 1.92876 -0.00001 -0.00041 -0.00119 -0.00161 1.92715 A20 1.94426 -0.00018 -0.00159 -0.00276 -0.00435 1.93990 A21 1.93094 0.00010 0.00111 0.00207 0.00318 1.93412 A22 1.87399 0.00010 0.00056 0.00132 0.00187 1.87586 A23 1.89044 0.00001 -0.00036 0.00066 0.00030 1.89074 A24 1.89357 -0.00002 0.00072 -0.00002 0.00071 1.89428 A25 1.95750 -0.00099 -0.00168 -0.00435 -0.00615 1.95135 A26 2.18968 0.00029 0.00401 0.00585 0.00973 2.19941 A27 2.13383 0.00075 -0.00342 -0.00136 -0.00488 2.12895 A28 1.86044 -0.00046 -0.00155 -0.00241 -0.00396 1.85648 A29 1.88461 0.00026 -0.00401 -0.00394 -0.00794 1.87667 D1 3.11560 0.00007 0.00318 0.02266 0.02583 3.14143 D2 -1.05863 0.00013 0.00246 0.02161 0.02406 -1.03457 D3 1.04713 -0.00002 0.00298 0.02003 0.02300 1.07012 D4 -1.07831 0.00011 0.00943 0.02871 0.03816 -1.04015 D5 1.03064 0.00017 0.00871 0.02766 0.03640 1.06703 D6 3.13639 0.00002 0.00923 0.02608 0.03533 -3.11146 D7 1.04901 -0.00015 0.00577 0.02045 0.02621 1.07522 D8 -3.12523 -0.00009 0.00505 0.01941 0.02445 -3.10078 D9 -1.01947 -0.00025 0.00556 0.01782 0.02338 -0.99609 D10 -3.12801 -0.00023 0.01860 -0.03356 -0.01497 3.14020 D11 -1.01388 -0.00008 0.01624 -0.02654 -0.01030 -1.02418 D12 0.99905 -0.00014 0.01624 -0.02696 -0.01073 0.98832 D13 1.09516 -0.00011 0.01882 -0.03307 -0.01424 1.08092 D14 -3.07390 0.00004 0.01646 -0.02605 -0.00957 -3.08347 D15 -1.06097 -0.00002 0.01646 -0.02648 -0.01000 -1.07097 D16 -1.03394 -0.00001 0.01973 -0.02939 -0.00967 -1.04361 D17 1.08019 0.00014 0.01737 -0.02237 -0.00500 1.07519 D18 3.09312 0.00009 0.01737 -0.02279 -0.00543 3.08769 D19 1.76415 0.00013 -0.09342 -0.09672 -0.19015 1.57401 D20 -1.30763 -0.00056 -0.07261 -0.09885 -0.17140 -1.47903 D21 -2.41996 0.00041 -0.09558 -0.09559 -0.19119 -2.61115 D22 0.79144 -0.00029 -0.07477 -0.09772 -0.17245 0.61900 D23 -0.34031 0.00035 -0.09476 -0.09476 -0.18960 -0.52990 D24 2.87110 -0.00035 -0.07395 -0.09689 -0.17085 2.70025 D25 -1.52552 0.00072 0.09112 0.13862 0.22974 -1.29578 D26 2.65494 0.00027 0.09557 0.13710 0.23267 2.88760 D27 0.54964 0.00033 0.08869 0.13211 0.22078 0.77042 D28 3.06252 0.00029 0.00656 0.02089 0.02744 3.08996 D29 -1.13897 0.00029 0.00595 0.01997 0.02592 -1.11305 D30 0.96887 0.00022 0.00655 0.01950 0.02605 0.99492 D31 0.98201 -0.00012 0.01063 0.01240 0.02303 1.00504 D32 3.06370 -0.00012 0.01003 0.01148 0.02151 3.08522 D33 -1.11164 -0.00019 0.01063 0.01101 0.02164 -1.09001 D34 -1.08322 -0.00007 0.01054 0.01392 0.02445 -1.05877 D35 0.99848 -0.00007 0.00993 0.01299 0.02293 1.02141 D36 3.10632 -0.00015 0.01053 0.01252 0.02306 3.12937 D37 -3.07870 -0.00037 0.01478 0.00127 0.01594 -3.06276 D38 -0.00434 0.00028 -0.00504 0.00366 -0.00126 -0.00560 Item Value Threshold Converged? Maximum Force 0.002462 0.000450 NO RMS Force 0.000423 0.000300 NO Maximum Displacement 0.369439 0.001800 NO RMS Displacement 0.080885 0.001200 NO Predicted change in Energy=-1.702219D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002232 0.028706 -0.068355 2 6 0 0.054491 0.023830 1.476169 3 1 0 1.090052 0.103304 1.827986 4 1 0 -0.519112 0.854225 1.899832 5 1 0 -0.358149 -0.923499 1.837191 6 6 0 -1.453699 -0.083296 -0.556709 7 6 0 -1.604004 -0.084328 -2.080575 8 1 0 -2.654667 -0.218831 -2.360959 9 1 0 -1.267374 0.864817 -2.511546 10 1 0 -1.022122 -0.895042 -2.527951 11 1 0 -1.849385 -1.019000 -0.141523 12 1 0 -2.029486 0.738802 -0.119581 13 6 0 0.628034 1.350429 -0.526880 14 8 0 1.976962 1.232913 -0.723208 15 1 0 2.302120 2.126603 -0.939422 16 8 0 0.058206 2.409541 -0.622951 17 8 0 0.708973 -1.088692 -0.590955 18 1 0 1.657614 -0.908639 -0.488458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545416 0.000000 3 H 2.187470 1.096576 0.000000 4 H 2.197053 1.094562 1.777203 0.000000 5 H 2.160480 1.094551 1.775302 1.786095 0.000000 6 C 1.539731 2.533517 3.491742 2.790519 2.763500 7 C 2.577169 3.925905 4.750788 4.231018 4.195861 8 H 3.518014 4.703401 5.627962 4.885324 4.836840 9 H 2.877528 4.284444 4.996889 4.474402 4.789184 10 H 2.819969 4.246929 4.942891 4.787298 4.415443 11 H 2.128739 2.707243 3.711984 3.073391 2.479560 12 H 2.152845 2.720398 3.732076 2.524398 3.063588 13 C 1.532588 2.470025 2.704473 2.729669 3.425221 14 O 2.403851 3.161493 2.927664 3.640622 4.081482 15 H 3.232555 3.912617 3.636124 4.199959 4.908129 16 O 2.445217 3.177725 3.520018 3.019394 4.163509 17 O 1.421679 2.437017 2.723482 3.389268 2.657429 18 H 1.948175 2.701714 2.590766 3.680998 3.077688 6 7 8 9 10 6 C 0.000000 7 C 1.531260 0.000000 8 H 2.171638 1.095719 0.000000 9 H 2.180601 1.095413 1.766791 0.000000 10 H 2.175083 1.093613 1.774923 1.776941 0.000000 11 H 1.097492 2.166505 2.492919 3.082939 2.528788 12 H 1.094740 2.168888 2.516284 2.513601 3.079687 13 C 2.527859 3.074815 4.074623 2.786986 3.430662 14 O 3.678255 4.049800 5.122673 3.722817 4.096315 15 H 4.374505 4.631225 5.664942 4.099387 4.764908 16 O 2.916245 3.332715 4.157968 2.776712 3.964392 17 O 2.385193 2.928751 3.899186 3.377990 2.605024 18 H 3.219645 3.721891 4.751617 3.974114 3.367596 11 12 13 14 15 11 H 0.000000 12 H 1.767140 0.000000 13 C 3.449681 2.757244 0.000000 14 O 4.477767 4.081683 1.368196 0.000000 15 H 5.269388 4.621790 1.890820 0.975273 0.000000 16 O 3.952920 2.720885 1.206504 2.253026 2.283715 17 O 2.598469 3.325822 2.441305 2.648610 3.605228 18 H 3.525845 4.055223 2.482921 2.177920 3.135514 16 17 18 16 O 0.000000 17 O 3.558393 0.000000 18 H 3.685988 0.971001 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 -0.118446 0.561845 -0.040538 2 6 0 0.398326 1.685039 -0.967733 3 1 0 1.392931 2.020777 -0.650687 4 1 0 0.462057 1.349551 -2.007662 5 1 0 -0.287284 2.535754 -0.902426 6 6 0 -1.514990 0.094524 -0.490036 7 6 0 -2.108502 -1.022668 0.372741 8 1 0 -3.120112 -1.271459 0.033113 9 1 0 -1.505798 -1.935030 0.307363 10 1 0 -2.163230 -0.716575 1.421216 11 1 0 -2.164382 0.978589 -0.455266 12 1 0 -1.452916 -0.225900 -1.534991 13 6 0 0.893047 -0.585934 -0.131698 14 8 0 1.879581 -0.469846 0.809171 15 1 0 2.512249 -1.191213 0.634476 16 8 0 0.910443 -1.451145 -0.972388 17 8 0 -0.242849 1.038937 1.292908 18 1 0 0.652475 1.115103 1.660924 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3849489 1.8243679 1.5420011 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 414.2404276939 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-13362/200967/Gau-10715.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998445 0.047028 -0.015457 0.025627 Ang= 6.39 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) = -422.233442587 A.U. after 13 cycles NFock= 13 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 -0.003312080 -0.000181965 0.001627500 2 6 0.001713786 -0.000537105 -0.000252150 3 1 -0.000221693 -0.000093889 0.000094583 4 1 -0.000159108 0.000033142 -0.000069242 5 1 -0.000233658 0.000346869 0.000031393 6 6 0.001633992 -0.000569999 -0.001010617 7 6 -0.000562281 -0.000068817 0.000001594 8 1 0.000150390 -0.000160879 -0.000004938 9 1 0.000001313 -0.000047544 -0.000030497 10 1 0.000041969 -0.000024659 -0.000048376 11 1 -0.000084031 0.000446345 -0.000161655 12 1 0.000393649 0.000219015 0.000014133 13 6 0.006495209 -0.000514435 0.001611198 14 8 -0.003971458 -0.001997846 0.000215495 15 1 -0.000276764 0.000124704 -0.000266520 16 8 -0.002815059 0.003529307 -0.001035033 17 8 0.001348498 -0.000142428 -0.000497977 18 1 -0.000142673 -0.000359814 -0.000218890 ------------------------------------------------------------------- Cartesian Forces: Max 0.006495209 RMS 0.001432442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004508693 RMS 0.000849701 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 DE= -4.42D-05 DEPred=-1.70D-04 R= 2.59D-01 Trust test= 2.59D-01 RLast= 6.06D-01 DXMaxT set to 6.95D-01 ITU= 0 1 1 0 -1 1 1 0 Eigenvalues --- 0.00129 0.00243 0.00336 0.00367 0.00618 Eigenvalues --- 0.02415 0.03603 0.04667 0.04783 0.05203 Eigenvalues --- 0.05445 0.05507 0.05607 0.05706 0.06799 Eigenvalues --- 0.07623 0.08565 0.12460 0.15608 0.15904 Eigenvalues --- 0.16000 0.16003 0.16013 0.16017 0.16074 Eigenvalues --- 0.16227 0.16374 0.18523 0.22103 0.23741 Eigenvalues --- 0.28114 0.28453 0.29333 0.30340 0.33651 Eigenvalues --- 0.33942 0.34138 0.34184 0.34214 0.34294 Eigenvalues --- 0.34353 0.34411 0.35838 0.42762 0.52067 Eigenvalues --- 0.53369 0.60448 1.09198 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-8.69708978D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.55334 0.43381 -0.58533 0.59818 Iteration 1 RMS(Cart)= 0.04791117 RMS(Int)= 0.00169366 Iteration 2 RMS(Cart)= 0.00235235 RMS(Int)= 0.00001878 Iteration 3 RMS(Cart)= 0.00000443 RMS(Int)= 0.00001861 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001861 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92041 -0.00016 -0.00160 -0.00028 -0.00188 2.91853 R2 2.90967 -0.00109 0.00095 -0.00222 -0.00127 2.90840 R3 2.89617 0.00059 -0.00104 0.00424 0.00320 2.89937 R4 2.68658 0.00126 0.00180 0.00137 0.00317 2.68976 R5 2.07223 -0.00019 -0.00030 -0.00056 -0.00085 2.07137 R6 2.06842 0.00008 -0.00015 0.00015 0.00000 2.06842 R7 2.06840 -0.00020 -0.00089 0.00065 -0.00024 2.06816 R8 2.89366 0.00013 -0.00044 0.00038 -0.00006 2.89360 R9 2.07396 -0.00041 -0.00097 0.00008 -0.00089 2.07307 R10 2.06876 -0.00004 0.00012 0.00021 0.00033 2.06909 R11 2.07061 -0.00013 -0.00027 -0.00017 -0.00045 2.07016 R12 2.07003 -0.00003 0.00107 -0.00057 0.00051 2.07054 R13 2.06663 0.00006 0.00000 0.00013 0.00013 2.06676 R14 2.58552 -0.00402 -0.00482 -0.00321 -0.00803 2.57748 R15 2.27996 0.00451 0.00214 0.00172 0.00387 2.28383 R16 1.84300 0.00008 0.00002 0.00054 0.00056 1.84356 R17 1.83493 -0.00023 -0.00086 -0.00019 -0.00105 1.83388 A1 1.92701 0.00111 0.00686 0.00007 0.00692 1.93393 A2 1.86285 -0.00018 0.00252 0.00055 0.00303 1.86589 A3 1.92633 -0.00023 -0.00404 0.00033 -0.00370 1.92263 A4 1.93259 -0.00039 -0.00901 0.00060 -0.00841 1.92418 A5 1.87161 -0.00029 -0.00036 0.00101 0.00064 1.87225 A6 1.94428 0.00000 0.00411 -0.00258 0.00155 1.94583 A7 1.93088 0.00033 0.00070 -0.00055 0.00014 1.93102 A8 1.94628 -0.00028 -0.00110 -0.00137 -0.00247 1.94381 A9 1.89613 0.00010 -0.00062 0.00303 0.00241 1.89854 A10 1.89202 0.00002 0.00166 0.00018 0.00185 1.89386 A11 1.88907 -0.00005 -0.00130 0.00142 0.00012 1.88918 A12 1.90857 -0.00012 0.00064 -0.00268 -0.00203 1.90653 A13 1.99161 0.00078 0.00012 0.00167 0.00179 1.99339 A14 1.85766 -0.00002 0.00044 0.00105 0.00149 1.85915 A15 1.89237 -0.00056 -0.00187 -0.00102 -0.00289 1.88948 A16 1.91826 -0.00043 -0.00077 -0.00083 -0.00160 1.91666 A17 1.92437 0.00004 0.00133 -0.00003 0.00130 1.92567 A18 1.87503 0.00015 0.00075 -0.00095 -0.00020 1.87483 A19 1.92715 0.00005 0.00122 -0.00077 0.00045 1.92760 A20 1.93990 0.00007 0.00222 -0.00042 0.00180 1.94170 A21 1.93412 -0.00002 -0.00209 0.00109 -0.00100 1.93311 A22 1.87586 0.00001 -0.00100 0.00093 -0.00006 1.87580 A23 1.89074 -0.00007 -0.00004 -0.00034 -0.00038 1.89036 A24 1.89428 -0.00005 -0.00035 -0.00050 -0.00085 1.89343 A25 1.95135 -0.00264 -0.00262 0.00237 -0.00019 1.95116 A26 2.19941 0.00071 -0.00310 0.00031 -0.00274 2.19668 A27 2.12895 0.00201 0.00669 -0.00187 0.00487 2.13382 A28 1.85648 -0.00051 0.00073 -0.00036 0.00037 1.85685 A29 1.87667 0.00069 0.00629 -0.00135 0.00494 1.88161 D1 3.14143 0.00002 -0.02139 0.00275 -0.01863 3.12281 D2 -1.03457 0.00008 -0.01954 0.00169 -0.01785 -1.05241 D3 1.07012 -0.00017 -0.01983 -0.00051 -0.02034 1.04979 D4 -1.04015 0.00007 -0.02685 0.00385 -0.02301 -1.06316 D5 1.06703 0.00013 -0.02500 0.00278 -0.02223 1.04480 D6 -3.11146 -0.00012 -0.02529 0.00059 -0.02472 -3.13618 D7 1.07522 -0.00017 -0.02266 0.00125 -0.02141 1.05381 D8 -3.10078 -0.00011 -0.02081 0.00019 -0.02063 -3.12141 D9 -0.99609 -0.00036 -0.02110 -0.00201 -0.02312 -1.01921 D10 3.14020 0.00025 0.00333 0.02905 0.03239 -3.11059 D11 -1.02418 0.00018 0.00275 0.02977 0.03253 -0.99165 D12 0.98832 0.00008 0.00293 0.02871 0.03166 1.01997 D13 1.08092 0.00001 0.00166 0.02795 0.02959 1.11051 D14 -3.08347 -0.00006 0.00108 0.02868 0.02973 -3.05374 D15 -1.07097 -0.00016 0.00126 0.02761 0.02885 -1.04212 D16 -1.04361 0.00044 0.00218 0.03011 0.03230 -1.01131 D17 1.07519 0.00037 0.00160 0.03083 0.03244 1.10762 D18 3.08769 0.00027 0.00179 0.02976 0.03156 3.11925 D19 1.57401 0.00032 0.11633 -0.00462 0.11173 1.68574 D20 -1.47903 -0.00087 0.09676 -0.01486 0.08187 -1.39716 D21 -2.61115 0.00134 0.12100 -0.00386 0.11716 -2.49400 D22 0.61900 0.00014 0.10143 -0.01410 0.08730 0.70629 D23 -0.52990 0.00071 0.11726 -0.00387 0.11342 -0.41648 D24 2.70025 -0.00049 0.09769 -0.01411 0.08356 2.78381 D25 -1.29578 0.00045 -0.12189 0.04053 -0.08136 -1.37713 D26 2.88760 -0.00059 -0.12765 0.03964 -0.08799 2.79961 D27 0.77042 0.00008 -0.11878 0.03980 -0.07899 0.69143 D28 3.08996 0.00002 -0.01440 0.00086 -0.01353 3.07643 D29 -1.11305 0.00011 -0.01341 0.00126 -0.01215 -1.12520 D30 0.99492 0.00009 -0.01378 0.00107 -0.01270 0.98221 D31 1.00504 -0.00017 -0.01449 -0.00100 -0.01549 0.98955 D32 3.08522 -0.00008 -0.01350 -0.00061 -0.01411 3.07111 D33 -1.09001 -0.00010 -0.01387 -0.00079 -0.01465 -1.10466 D34 -1.05877 -0.00012 -0.01575 0.00070 -0.01505 -1.07381 D35 1.02141 -0.00003 -0.01476 0.00109 -0.01367 1.00774 D36 3.12937 -0.00005 -0.01513 0.00091 -0.01422 3.11516 D37 -3.06276 -0.00078 -0.01450 -0.00844 -0.02286 -3.08562 D38 -0.00560 0.00029 0.00396 0.00145 0.00533 -0.00028 Item Value Threshold Converged? Maximum Force 0.004509 0.000450 NO RMS Force 0.000850 0.000300 NO Maximum Displacement 0.224098 0.001800 NO RMS Displacement 0.048015 0.001200 NO Predicted change in Energy=-1.360895D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000600 0.033784 -0.048779 2 6 0 0.041520 0.010141 1.494886 3 1 0 1.075716 0.064231 1.854054 4 1 0 -0.518950 0.847658 1.922088 5 1 0 -0.393898 -0.930982 1.844834 6 6 0 -1.449421 -0.068964 -0.557768 7 6 0 -1.578702 -0.095778 -2.083293 8 1 0 -2.624928 -0.236081 -2.376228 9 1 0 -1.236012 0.845369 -2.527504 10 1 0 -0.990320 -0.914120 -2.507870 11 1 0 -1.864599 -0.991312 -0.133082 12 1 0 -2.019194 0.768659 -0.142334 13 6 0 0.624868 1.362860 -0.491916 14 8 0 1.941862 1.219438 -0.816423 15 1 0 2.270494 2.111821 -1.034107 16 8 0 0.070703 2.436796 -0.504364 17 8 0 0.712518 -1.079499 -0.576049 18 1 0 1.659628 -0.872178 -0.534039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544421 0.000000 3 H 2.186357 1.096124 0.000000 4 H 2.194401 1.094560 1.778018 0.000000 5 H 2.161302 1.094424 1.774908 1.784703 0.000000 6 C 1.539060 2.538218 3.494416 2.802794 2.762190 7 C 2.578069 3.929339 4.751236 4.249262 4.187064 8 H 3.518088 4.707026 5.628520 4.907663 4.824701 9 H 2.885999 4.302246 5.015209 4.507000 4.793946 10 H 2.815172 4.235683 4.924638 4.790676 4.393408 11 H 2.128948 2.699348 3.702477 3.068600 2.465513 12 H 2.150236 2.739048 3.749701 2.553196 3.078832 13 C 1.534283 2.473363 2.719058 2.720509 3.429285 14 O 2.401711 3.227360 3.035813 3.700440 4.142749 15 H 3.232179 3.972555 3.736522 4.256547 4.964467 16 O 2.446857 3.144281 3.493029 2.959851 4.132373 17 O 1.423359 2.434404 2.710245 3.386906 2.665875 18 H 1.952589 2.741040 2.630742 3.706292 3.143162 6 7 8 9 10 6 C 0.000000 7 C 1.531229 0.000000 8 H 2.171760 1.095483 0.000000 9 H 2.182065 1.095681 1.766778 0.000000 10 H 2.174388 1.093683 1.774545 1.776669 0.000000 11 H 1.097022 2.164958 2.485996 3.082495 2.531786 12 H 1.094916 2.169933 2.523232 2.511632 3.079950 13 C 2.521335 3.084774 4.082697 2.806117 3.443478 14 O 3.636988 3.965996 5.040546 3.628583 4.001344 15 H 4.338259 4.559671 5.592771 4.016183 4.686278 16 O 2.931290 3.409910 4.232561 2.886735 4.045793 17 O 2.386524 2.913620 3.884655 3.363044 2.580493 18 H 3.211215 3.672842 4.706984 3.912621 3.304541 11 12 13 14 15 11 H 0.000000 12 H 1.766772 0.000000 13 C 3.445045 2.732462 0.000000 14 O 4.454607 4.043212 1.363946 0.000000 15 H 5.247883 4.582660 1.887591 0.975568 0.000000 16 O 3.954133 2.698410 1.208549 2.254013 2.285895 17 O 2.616397 3.326567 2.445379 2.618048 3.580730 18 H 3.548963 4.047161 2.463310 2.129379 3.086661 16 17 18 16 O 0.000000 17 O 3.575107 0.000000 18 H 3.670813 0.970445 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 -0.131710 0.565087 -0.029652 2 6 0 0.348757 1.746841 -0.900195 3 1 0 1.315597 2.120954 -0.544177 4 1 0 0.454961 1.452335 -1.949027 5 1 0 -0.381231 2.558846 -0.825825 6 6 0 -1.501761 0.054012 -0.509726 7 6 0 -2.072909 -1.093248 0.328274 8 1 0 -3.074046 -1.363534 -0.024932 9 1 0 -1.445548 -1.988610 0.255743 10 1 0 -2.146018 -0.805393 1.380860 11 1 0 -2.183604 0.912823 -0.478243 12 1 0 -1.406486 -0.250662 -1.557073 13 6 0 0.922870 -0.541824 -0.158620 14 8 0 1.812661 -0.516387 0.874808 15 1 0 2.470969 -1.211820 0.688431 16 8 0 1.024976 -1.318668 -1.078772 17 8 0 -0.286490 0.982807 1.322200 18 1 0 0.594748 1.007833 1.727857 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3571502 1.8142154 1.5663621 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 414.2845529363 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= 2.22D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-13362/200967/Gau-10715.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999556 -0.023705 0.009683 -0.015213 Ang= -3.41 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) = -422.233577906 A.U. after 12 cycles NFock= 12 Conv=0.54D-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 -0.000714541 -0.000258103 0.000872441 2 6 0.000288415 0.000013114 -0.000253480 3 1 0.000031166 0.000009202 0.000084355 4 1 -0.000044271 0.000084291 0.000041447 5 1 0.000058344 0.000133702 -0.000055892 6 6 0.000492466 -0.000573456 -0.000138040 7 6 -0.000075399 -0.000154963 0.000116809 8 1 -0.000009703 0.000068016 0.000064787 9 1 0.000100300 0.000155673 -0.000115092 10 1 0.000000289 0.000169130 0.000036533 11 1 -0.000220237 0.000097063 -0.000118009 12 1 0.000243463 0.000034657 0.000052562 13 6 0.002257374 -0.000373350 -0.001182290 14 8 -0.001540280 -0.000116271 0.000608093 15 1 0.000004326 0.000052945 0.000010869 16 8 -0.000838478 0.000853149 0.000169102 17 8 0.000060286 0.000020949 -0.000370755 18 1 -0.000093519 -0.000215749 0.000176561 ------------------------------------------------------------------- Cartesian Forces: Max 0.002257374 RMS 0.000499327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001622337 RMS 0.000271189 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 Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 DE= -1.35D-04 DEPred=-1.36D-04 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 3.11D-01 DXNew= 1.1689D+00 9.3226D-01 Trust test= 9.94D-01 RLast= 3.11D-01 DXMaxT set to 9.32D-01 ITU= 1 0 1 1 0 -1 1 1 0 Eigenvalues --- 0.00131 0.00242 0.00352 0.00394 0.00586 Eigenvalues --- 0.02401 0.03438 0.04647 0.04770 0.05155 Eigenvalues --- 0.05455 0.05496 0.05611 0.05680 0.06861 Eigenvalues --- 0.07603 0.08570 0.12267 0.15504 0.15938 Eigenvalues --- 0.15991 0.16002 0.16012 0.16019 0.16142 Eigenvalues --- 0.16238 0.16385 0.18024 0.22005 0.24085 Eigenvalues --- 0.27569 0.28171 0.28740 0.29348 0.33645 Eigenvalues --- 0.33974 0.34156 0.34204 0.34219 0.34299 Eigenvalues --- 0.34370 0.34418 0.36082 0.41557 0.50071 Eigenvalues --- 0.52325 0.53564 0.96378 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.33546273D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.03514 0.26165 -0.64403 0.19533 0.15190 Iteration 1 RMS(Cart)= 0.01091072 RMS(Int)= 0.00013437 Iteration 2 RMS(Cart)= 0.00015306 RMS(Int)= 0.00001354 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001354 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91853 -0.00018 0.00050 -0.00116 -0.00066 2.91787 R2 2.90840 -0.00046 -0.00106 -0.00167 -0.00273 2.90568 R3 2.89937 0.00042 0.00032 0.00227 0.00259 2.90197 R4 2.68976 0.00021 0.00002 0.00083 0.00085 2.69061 R5 2.07137 0.00005 0.00000 -0.00002 -0.00001 2.07136 R6 2.06842 0.00010 0.00019 0.00016 0.00036 2.06877 R7 2.06816 -0.00015 -0.00008 -0.00016 -0.00024 2.06792 R8 2.89360 -0.00010 -0.00005 0.00003 -0.00002 2.89358 R9 2.07307 -0.00005 -0.00007 -0.00016 -0.00023 2.07284 R10 2.06909 -0.00008 -0.00027 0.00024 -0.00003 2.06906 R11 2.07016 -0.00002 0.00000 -0.00011 -0.00012 2.07004 R12 2.07054 0.00022 -0.00001 0.00025 0.00024 2.07078 R13 2.06676 -0.00014 -0.00023 -0.00002 -0.00024 2.06652 R14 2.57748 -0.00162 -0.00037 -0.00355 -0.00392 2.57356 R15 2.28383 0.00114 0.00061 0.00113 0.00174 2.28557 R16 1.84356 0.00005 0.00000 0.00022 0.00022 1.84378 R17 1.83388 -0.00013 0.00011 -0.00033 -0.00022 1.83366 A1 1.93393 0.00040 0.00141 0.00192 0.00332 1.93725 A2 1.86589 -0.00011 -0.00087 0.00049 -0.00040 1.86549 A3 1.92263 -0.00004 0.00052 0.00132 0.00184 1.92448 A4 1.92418 -0.00033 0.00083 -0.00257 -0.00175 1.92243 A5 1.87225 -0.00014 -0.00001 -0.00116 -0.00119 1.87106 A6 1.94583 0.00022 -0.00181 0.00005 -0.00176 1.94407 A7 1.93102 0.00011 0.00045 0.00054 0.00099 1.93201 A8 1.94381 -0.00002 -0.00036 -0.00022 -0.00058 1.94323 A9 1.89854 -0.00003 0.00023 0.00032 0.00055 1.89909 A10 1.89386 -0.00004 -0.00005 -0.00047 -0.00052 1.89334 A11 1.88918 -0.00003 0.00029 0.00040 0.00069 1.88987 A12 1.90653 0.00001 -0.00056 -0.00056 -0.00112 1.90542 A13 1.99339 -0.00003 0.00064 0.00012 0.00076 1.99415 A14 1.85915 0.00027 0.00186 0.00184 0.00369 1.86284 A15 1.88948 -0.00023 -0.00203 -0.00145 -0.00348 1.88600 A16 1.91666 -0.00005 0.00070 0.00005 0.00074 1.91739 A17 1.92567 0.00005 -0.00103 -0.00044 -0.00147 1.92420 A18 1.87483 -0.00001 -0.00010 -0.00008 -0.00017 1.87466 A19 1.92760 -0.00008 -0.00020 -0.00048 -0.00068 1.92692 A20 1.94170 0.00003 -0.00059 0.00051 -0.00008 1.94162 A21 1.93311 0.00003 0.00035 0.00032 0.00067 1.93379 A22 1.87580 0.00001 0.00031 0.00005 0.00037 1.87618 A23 1.89036 0.00007 0.00023 0.00025 0.00047 1.89084 A24 1.89343 -0.00006 -0.00009 -0.00066 -0.00075 1.89268 A25 1.95116 -0.00017 -0.00247 0.00083 -0.00160 1.94956 A26 2.19668 -0.00037 0.00164 -0.00216 -0.00047 2.19621 A27 2.13382 0.00053 0.00099 0.00106 0.00209 2.13591 A28 1.85685 -0.00003 -0.00085 0.00007 -0.00077 1.85608 A29 1.88161 0.00019 -0.00011 0.00022 0.00011 1.88172 D1 3.12281 0.00010 0.00359 -0.00589 -0.00229 3.12052 D2 -1.05241 0.00011 0.00360 -0.00627 -0.00267 -1.05508 D3 1.04979 0.00008 0.00283 -0.00690 -0.00406 1.04573 D4 -1.06316 -0.00014 0.00486 -0.00761 -0.00275 -1.06591 D5 1.04480 -0.00013 0.00487 -0.00800 -0.00313 1.04167 D6 -3.13618 -0.00015 0.00410 -0.00862 -0.00452 -3.14071 D7 1.05381 0.00004 0.00243 -0.00649 -0.00407 1.04975 D8 -3.12141 0.00005 0.00243 -0.00687 -0.00444 -3.12585 D9 -1.01921 0.00003 0.00166 -0.00749 -0.00583 -1.02504 D10 -3.11059 -0.00020 -0.01076 0.00684 -0.00392 -3.11450 D11 -0.99165 -0.00009 -0.00817 0.00827 0.00011 -0.99154 D12 1.01997 -0.00007 -0.00833 0.00841 0.00008 1.02006 D13 1.11051 -0.00011 -0.01103 0.00665 -0.00439 1.10612 D14 -3.05374 0.00000 -0.00844 0.00809 -0.00036 -3.05410 D15 -1.04212 0.00001 -0.00860 0.00823 -0.00039 -1.04250 D16 -1.01131 -0.00011 -0.00931 0.00884 -0.00047 -1.01179 D17 1.10762 0.00000 -0.00673 0.01028 0.00356 1.11118 D18 3.11925 0.00002 -0.00689 0.01042 0.00353 3.12278 D19 1.68574 -0.00022 -0.01171 -0.01402 -0.02572 1.66002 D20 -1.39716 -0.00006 -0.01726 -0.00900 -0.02628 -1.42344 D21 -2.49400 0.00002 -0.01008 -0.01287 -0.02294 -2.51693 D22 0.70629 0.00018 -0.01563 -0.00785 -0.02350 0.68279 D23 -0.41648 -0.00022 -0.01074 -0.01598 -0.02669 -0.44317 D24 2.78381 -0.00007 -0.01628 -0.01096 -0.02725 2.75656 D25 -1.37713 0.00028 0.02816 0.01051 0.03867 -1.33846 D26 2.79961 -0.00010 0.02617 0.00813 0.03430 2.83391 D27 0.69143 0.00026 0.02625 0.01201 0.03826 0.72969 D28 3.07643 0.00022 0.00482 -0.00046 0.00436 3.08079 D29 -1.12520 0.00020 0.00471 -0.00038 0.00433 -1.12087 D30 0.98221 0.00016 0.00444 -0.00066 0.00378 0.98599 D31 0.98955 -0.00007 0.00150 -0.00293 -0.00143 0.98812 D32 3.07111 -0.00009 0.00139 -0.00285 -0.00147 3.06964 D33 -1.10466 -0.00013 0.00112 -0.00314 -0.00202 -1.10668 D34 -1.07381 -0.00006 0.00183 -0.00261 -0.00078 -1.07459 D35 1.00774 -0.00008 0.00171 -0.00252 -0.00081 1.00693 D36 3.11516 -0.00012 0.00145 -0.00281 -0.00136 3.11380 D37 -3.08562 0.00011 -0.00308 0.00179 -0.00124 -3.08686 D38 -0.00028 -0.00007 0.00241 -0.00315 -0.00080 -0.00107 Item Value Threshold Converged? Maximum Force 0.001622 0.000450 NO RMS Force 0.000271 0.000300 YES Maximum Displacement 0.053479 0.001800 NO RMS Displacement 0.010923 0.001200 NO Predicted change in Energy=-3.060749D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001155 0.032097 -0.051219 2 6 0 0.047626 0.009815 1.491918 3 1 0 1.083121 0.062221 1.847554 4 1 0 -0.509304 0.849360 1.920248 5 1 0 -0.389560 -0.929081 1.845230 6 6 0 -1.449093 -0.071326 -0.558215 7 6 0 -1.581417 -0.093737 -2.083539 8 1 0 -2.628728 -0.230409 -2.374065 9 1 0 -1.236983 0.847798 -2.525889 10 1 0 -0.995922 -0.911901 -2.512101 11 1 0 -1.867067 -0.992651 -0.134363 12 1 0 -2.015559 0.767632 -0.141001 13 6 0 0.621931 1.362657 -0.497996 14 8 0 1.943616 1.224845 -0.796072 15 1 0 2.269347 2.117162 -1.018849 16 8 0 0.058253 2.432182 -0.532663 17 8 0 0.711744 -1.079638 -0.583246 18 1 0 1.659836 -0.885183 -0.513627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544069 0.000000 3 H 2.186756 1.096117 0.000000 4 H 2.193814 1.094748 1.777832 0.000000 5 H 2.161306 1.094297 1.775239 1.784045 0.000000 6 C 1.537617 2.539646 3.495378 2.806002 2.763133 7 C 2.577476 3.930445 4.751586 4.250784 4.189695 8 H 3.516910 4.708121 5.628989 4.909071 4.827470 9 H 2.883856 4.300606 5.012685 4.505291 4.793965 10 H 2.817203 4.239189 4.927264 4.794221 4.399353 11 H 2.130411 2.704770 3.707339 3.075378 2.471004 12 H 2.146368 2.738147 3.748836 2.554258 3.076983 13 C 1.535655 2.473816 2.721293 2.718652 3.430143 14 O 2.399914 3.210292 3.013454 3.679157 4.130325 15 H 3.230941 3.959912 3.721046 4.238692 4.955030 16 O 2.448618 3.157041 3.511767 2.973924 4.141618 17 O 1.423808 2.436035 2.711190 3.388137 2.670774 18 H 1.952976 2.724418 2.608707 3.692906 3.125085 6 7 8 9 10 6 C 0.000000 7 C 1.531216 0.000000 8 H 2.171210 1.095421 0.000000 9 H 2.182091 1.095808 1.767070 0.000000 10 H 2.174765 1.093555 1.774694 1.776187 0.000000 11 H 1.096901 2.165393 2.485438 3.082799 2.533585 12 H 1.094898 2.168845 2.521634 2.510039 3.079384 13 C 2.519737 3.080546 4.077288 2.798748 3.442046 14 O 3.639659 3.977699 5.051154 3.640143 4.018871 15 H 4.339178 4.566182 5.598110 4.022040 4.697553 16 O 2.922379 3.387329 4.207139 2.856721 4.026457 17 O 2.384646 2.912295 3.884195 3.359525 2.581616 18 H 3.213999 3.687374 4.720353 3.929883 3.323803 11 12 13 14 15 11 H 0.000000 12 H 1.766547 0.000000 13 C 3.445985 2.727243 0.000000 14 O 4.458302 4.038964 1.361871 0.000000 15 H 5.250064 4.577365 1.885350 0.975684 0.000000 16 O 3.949048 2.687903 1.209471 2.254250 2.285728 17 O 2.619032 3.323578 2.445432 2.621726 3.582653 18 H 3.548864 4.047120 2.475939 2.147679 3.104968 16 17 18 16 O 0.000000 17 O 3.572463 0.000000 18 H 3.683794 0.970329 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 -0.127397 0.566968 -0.035185 2 6 0 0.366977 1.733693 -0.917510 3 1 0 1.336536 2.102968 -0.563869 4 1 0 0.473225 1.425530 -1.962604 5 1 0 -0.355598 2.553210 -0.856165 6 6 0 -1.501373 0.063185 -0.507053 7 6 0 -2.080455 -1.072251 0.341516 8 1 0 -3.082649 -1.339482 -0.010822 9 1 0 -1.458285 -1.972107 0.278597 10 1 0 -2.152874 -0.774441 1.391243 11 1 0 -2.178210 0.926126 -0.486650 12 1 0 -1.406475 -0.254131 -1.550656 13 6 0 0.915742 -0.553911 -0.152338 14 8 0 1.822109 -0.506462 0.863015 15 1 0 2.470558 -1.213542 0.685504 16 8 0 0.993374 -1.357622 -1.052805 17 8 0 -0.277307 0.997834 1.313560 18 1 0 0.607406 1.049771 1.708684 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3596555 1.8211970 1.5626323 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 414.3641101828 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-13362/200967/Gau-10715.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.006703 -0.001607 0.004500 Ang= 0.94 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) = -422.233609528 A.U. after 11 cycles NFock= 11 Conv=0.46D-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 0.000016328 -0.000031975 0.000313946 2 6 -0.000075642 -0.000014215 -0.000249979 3 1 0.000047895 0.000017700 0.000006655 4 1 -0.000002769 0.000030303 0.000032096 5 1 0.000063661 -0.000002945 0.000007520 6 6 -0.000031370 -0.000082301 0.000061659 7 6 0.000040989 -0.000063903 0.000019461 8 1 -0.000023225 0.000032758 0.000013022 9 1 -0.000012081 0.000037595 -0.000000631 10 1 -0.000010508 0.000024188 0.000020474 11 1 -0.000051105 -0.000013211 -0.000050781 12 1 -0.000008649 -0.000029462 0.000006470 13 6 0.000427877 -0.000081037 -0.000676376 14 8 -0.000581921 0.000288024 0.000269354 15 1 0.000145384 -0.000008726 -0.000012863 16 8 0.000115981 -0.000082340 0.000181311 17 8 -0.000093865 0.000039961 -0.000050015 18 1 0.000033020 -0.000060414 0.000108675 ------------------------------------------------------------------- Cartesian Forces: Max 0.000676376 RMS 0.000163906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000506438 RMS 0.000086551 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -3.16D-05 DEPred=-3.06D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 9.16D-02 DXNew= 1.5679D+00 2.7466D-01 Trust test= 1.03D+00 RLast= 9.16D-02 DXMaxT set to 9.32D-01 ITU= 1 1 0 1 1 0 -1 1 1 0 Eigenvalues --- 0.00131 0.00249 0.00350 0.00390 0.00565 Eigenvalues --- 0.02403 0.03595 0.04752 0.05020 0.05302 Eigenvalues --- 0.05475 0.05508 0.05610 0.05676 0.06839 Eigenvalues --- 0.07578 0.08567 0.12258 0.15632 0.15904 Eigenvalues --- 0.15978 0.16007 0.16012 0.16019 0.16128 Eigenvalues --- 0.16242 0.16330 0.18136 0.21960 0.23845 Eigenvalues --- 0.26973 0.28234 0.29129 0.29345 0.33636 Eigenvalues --- 0.33962 0.34163 0.34179 0.34213 0.34300 Eigenvalues --- 0.34365 0.34396 0.36259 0.41347 0.47891 Eigenvalues --- 0.52271 0.53504 0.98167 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.78677442D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.15787 -0.17497 0.11574 -0.11484 0.01621 Iteration 1 RMS(Cart)= 0.01019174 RMS(Int)= 0.00010541 Iteration 2 RMS(Cart)= 0.00012319 RMS(Int)= 0.00000304 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91787 -0.00020 0.00028 -0.00087 -0.00059 2.91728 R2 2.90568 0.00007 -0.00075 0.00017 -0.00058 2.90509 R3 2.90197 0.00021 0.00035 0.00084 0.00119 2.90316 R4 2.69061 -0.00004 -0.00017 0.00012 -0.00005 2.69056 R5 2.07136 0.00005 0.00008 0.00007 0.00015 2.07151 R6 2.06877 0.00004 0.00011 0.00009 0.00020 2.06897 R7 2.06792 -0.00002 0.00002 -0.00005 -0.00003 2.06789 R8 2.89358 -0.00004 0.00005 -0.00004 0.00001 2.89358 R9 2.07284 0.00001 0.00007 -0.00010 -0.00003 2.07281 R10 2.06906 -0.00002 -0.00010 0.00005 -0.00006 2.06900 R11 2.07004 0.00001 0.00003 0.00001 0.00004 2.07008 R12 2.07078 0.00003 -0.00011 -0.00002 -0.00013 2.07065 R13 2.06652 -0.00003 -0.00008 0.00002 -0.00006 2.06646 R14 2.57356 -0.00051 0.00016 -0.00130 -0.00114 2.57242 R15 2.28557 -0.00013 0.00003 0.00008 0.00011 2.28568 R16 1.84378 0.00004 -0.00001 0.00010 0.00008 1.84386 R17 1.83366 0.00003 0.00013 0.00004 0.00018 1.83383 A1 1.93725 0.00002 -0.00004 0.00065 0.00061 1.93786 A2 1.86549 -0.00003 -0.00065 -0.00007 -0.00073 1.86476 A3 1.92448 -0.00003 0.00104 -0.00072 0.00032 1.92480 A4 1.92243 0.00002 0.00127 0.00076 0.00203 1.92446 A5 1.87106 -0.00001 -0.00032 -0.00042 -0.00073 1.87032 A6 1.94407 0.00004 -0.00128 -0.00019 -0.00147 1.94260 A7 1.93201 -0.00003 0.00029 -0.00017 0.00011 1.93212 A8 1.94323 0.00003 0.00006 0.00015 0.00021 1.94344 A9 1.89909 0.00002 0.00000 0.00021 0.00021 1.89930 A10 1.89334 -0.00001 -0.00037 -0.00018 -0.00055 1.89279 A11 1.88987 -0.00002 0.00029 -0.00013 0.00016 1.89003 A12 1.90542 0.00000 -0.00026 0.00013 -0.00014 1.90528 A13 1.99415 -0.00003 0.00021 0.00026 0.00047 1.99462 A14 1.86284 0.00006 0.00076 0.00011 0.00087 1.86371 A15 1.88600 0.00001 -0.00065 0.00039 -0.00025 1.88575 A16 1.91739 -0.00002 0.00037 -0.00069 -0.00033 1.91707 A17 1.92420 -0.00001 -0.00059 0.00002 -0.00056 1.92364 A18 1.87466 -0.00001 -0.00009 -0.00010 -0.00019 1.87447 A19 1.92692 -0.00002 -0.00027 -0.00010 -0.00036 1.92656 A20 1.94162 -0.00002 -0.00045 -0.00002 -0.00046 1.94116 A21 1.93379 0.00000 0.00042 0.00004 0.00046 1.93425 A22 1.87618 0.00000 0.00023 -0.00018 0.00005 1.87623 A23 1.89084 0.00002 0.00012 0.00002 0.00014 1.89097 A24 1.89268 0.00001 -0.00005 0.00024 0.00019 1.89287 A25 1.94956 0.00015 -0.00082 -0.00030 -0.00111 1.94845 A26 2.19621 -0.00007 0.00086 0.00011 0.00098 2.19719 A27 2.13591 -0.00008 -0.00018 0.00004 -0.00013 2.13578 A28 1.85608 0.00026 -0.00049 0.00163 0.00113 1.85721 A29 1.88172 0.00003 -0.00079 0.00037 -0.00042 1.88130 D1 3.12052 0.00000 0.00246 0.00176 0.00423 3.12475 D2 -1.05508 -0.00002 0.00223 0.00151 0.00374 -1.05134 D3 1.04573 0.00002 0.00194 0.00190 0.00384 1.04956 D4 -1.06591 0.00001 0.00357 0.00302 0.00659 -1.05932 D5 1.04167 0.00000 0.00334 0.00277 0.00611 1.04778 D6 -3.14071 0.00003 0.00305 0.00315 0.00620 -3.13450 D7 1.04975 0.00002 0.00222 0.00233 0.00455 1.05430 D8 -3.12585 0.00001 0.00199 0.00208 0.00406 -3.12179 D9 -1.02504 0.00005 0.00170 0.00246 0.00416 -1.02088 D10 -3.11450 -0.00003 -0.00296 0.00200 -0.00095 -3.11546 D11 -0.99154 -0.00003 -0.00183 0.00137 -0.00045 -0.99199 D12 1.02006 0.00000 -0.00186 0.00150 -0.00036 1.01970 D13 1.10612 -0.00001 -0.00292 0.00121 -0.00171 1.10441 D14 -3.05410 -0.00001 -0.00178 0.00057 -0.00121 -3.05531 D15 -1.04250 0.00001 -0.00182 0.00070 -0.00112 -1.04362 D16 -1.01179 -0.00007 -0.00191 0.00125 -0.00066 -1.01245 D17 1.11118 -0.00006 -0.00078 0.00062 -0.00016 1.11102 D18 3.12278 -0.00004 -0.00081 0.00074 -0.00007 3.12271 D19 1.66002 -0.00015 -0.02318 -0.00081 -0.02398 1.63604 D20 -1.42344 0.00007 -0.02125 0.00208 -0.01917 -1.44260 D21 -2.51693 -0.00013 -0.02290 0.00037 -0.02253 -2.53946 D22 0.68279 0.00009 -0.02097 0.00326 -0.01771 0.66508 D23 -0.44317 -0.00011 -0.02329 0.00023 -0.02306 -0.46623 D24 2.75656 0.00011 -0.02136 0.00312 -0.01825 2.73831 D25 -1.33846 0.00008 0.02864 0.00500 0.03364 -1.30482 D26 2.83391 0.00009 0.02828 0.00488 0.03316 2.86707 D27 0.72969 0.00005 0.02769 0.00433 0.03201 0.76170 D28 3.08079 0.00004 0.00352 -0.00117 0.00235 3.08314 D29 -1.12087 0.00001 0.00335 -0.00147 0.00188 -1.11899 D30 0.98599 0.00002 0.00327 -0.00115 0.00212 0.98811 D31 0.98812 -0.00001 0.00214 -0.00098 0.00116 0.98928 D32 3.06964 -0.00004 0.00197 -0.00128 0.00069 3.07033 D33 -1.10668 -0.00003 0.00189 -0.00097 0.00092 -1.10575 D34 -1.07459 0.00002 0.00237 -0.00044 0.00193 -1.07266 D35 1.00693 -0.00001 0.00220 -0.00075 0.00146 1.00839 D36 3.11380 0.00000 0.00213 -0.00043 0.00170 3.11549 D37 -3.08686 0.00013 0.00153 0.00116 0.00269 -3.08417 D38 -0.00107 -0.00008 -0.00026 -0.00161 -0.00188 -0.00295 Item Value Threshold Converged? Maximum Force 0.000506 0.000450 NO RMS Force 0.000087 0.000300 YES Maximum Displacement 0.040716 0.001800 NO RMS Displacement 0.010195 0.001200 NO Predicted change in Energy=-7.018050D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001528 0.032759 -0.055596 2 6 0 0.052003 0.010615 1.487074 3 1 0 1.088300 0.068562 1.839742 4 1 0 -0.507737 0.847403 1.917401 5 1 0 -0.379381 -0.930401 1.841828 6 6 0 -1.450299 -0.072305 -0.558925 7 6 0 -1.587160 -0.093594 -2.083867 8 1 0 -2.635571 -0.229162 -2.371000 9 1 0 -1.243556 0.848226 -2.526091 10 1 0 -1.003644 -0.911690 -2.515163 11 1 0 -1.866843 -0.994163 -0.134866 12 1 0 -2.016541 0.765863 -0.139903 13 6 0 0.622207 1.363333 -0.503588 14 8 0 1.949145 1.229105 -0.776113 15 1 0 2.276339 2.120876 -0.999128 16 8 0 0.055435 2.430653 -0.554209 17 8 0 0.710547 -1.078252 -0.590160 18 1 0 1.658969 -0.895984 -0.495332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543757 0.000000 3 H 2.186621 1.096195 0.000000 4 H 2.193766 1.094854 1.777627 0.000000 5 H 2.161172 1.094282 1.775392 1.784033 0.000000 6 C 1.537308 2.539664 3.495416 2.804724 2.765286 7 C 2.577610 3.930563 4.751745 4.249797 4.191665 8 H 3.516800 4.708002 5.629050 4.906838 4.830119 9 H 2.882874 4.299483 5.010581 4.504004 4.794687 10 H 2.818811 4.240629 4.929739 4.794576 4.401525 11 H 2.130787 2.705963 3.709627 3.074140 2.474657 12 H 2.145886 2.737942 3.747701 2.552575 3.079750 13 C 1.536284 2.473401 2.717512 2.721056 3.430068 14 O 2.399065 3.194664 2.988413 3.665649 4.115715 15 H 3.230969 3.947413 3.699001 4.228351 4.943092 16 O 2.449848 3.165981 3.518137 2.988763 4.150511 17 O 1.423782 2.436023 2.713357 3.388248 2.669151 18 H 1.952737 2.708171 2.590093 3.681751 3.101349 6 7 8 9 10 6 C 0.000000 7 C 1.531219 0.000000 8 H 2.170966 1.095441 0.000000 9 H 2.181711 1.095742 1.767067 0.000000 10 H 2.175071 1.093521 1.774771 1.776227 0.000000 11 H 1.096885 2.165145 2.485250 3.082343 2.533324 12 H 1.094868 2.168416 2.520133 2.509618 3.079287 13 C 2.521785 3.082405 4.078773 2.799451 3.444642 14 O 3.646513 3.995648 5.068513 3.660714 4.040577 15 H 4.346452 4.583356 5.615298 4.042389 4.717320 16 O 2.920968 3.377838 4.197245 2.842493 4.017244 17 O 2.383728 2.912072 3.884437 3.358223 2.582989 18 H 3.217147 3.701975 4.733482 3.948531 3.342076 11 12 13 14 15 11 H 0.000000 12 H 1.766388 0.000000 13 C 3.448059 2.729877 0.000000 14 O 4.462721 4.043021 1.361268 0.000000 15 H 5.255128 4.582919 1.885625 0.975729 0.000000 16 O 3.949730 2.690030 1.209530 2.253684 2.286116 17 O 2.618645 3.322725 2.444716 2.625376 3.585161 18 H 3.545549 4.049375 2.485852 2.163110 3.120320 16 17 18 16 O 0.000000 17 O 3.569716 0.000000 18 H 3.693413 0.970422 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 -0.124918 0.565608 -0.039577 2 6 0 0.378666 1.720596 -0.931535 3 1 0 1.353604 2.081770 -0.584126 4 1 0 0.478114 1.404224 -1.974954 5 1 0 -0.334764 2.548309 -0.873559 6 6 0 -1.503142 0.069113 -0.505743 7 6 0 -2.090528 -1.055287 0.351772 8 1 0 -3.094251 -1.318360 0.000597 9 1 0 -1.474410 -1.959694 0.296116 10 1 0 -2.161650 -0.748828 1.399060 11 1 0 -2.173763 0.937002 -0.491854 12 1 0 -1.411713 -0.257363 -1.546795 13 6 0 0.911376 -0.563508 -0.146167 14 8 0 1.833704 -0.494252 0.852615 15 1 0 2.478384 -1.206610 0.682379 16 8 0 0.974036 -1.387356 -1.029520 17 8 0 -0.270863 1.008453 1.305689 18 1 0 0.616706 1.085661 1.690370 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3663119 1.8220676 1.5570684 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 414.3378448399 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= 2.27D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-13362/200967/Gau-10715.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.005633 -0.001265 0.003080 Ang= 0.75 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) = -422.233616565 A.U. after 11 cycles NFock= 11 Conv=0.45D-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 0.000050882 0.000007094 0.000101050 2 6 -0.000096756 0.000006426 -0.000099291 3 1 0.000016177 0.000008239 0.000008626 4 1 0.000025370 -0.000000698 0.000018107 5 1 0.000012096 -0.000012059 0.000008082 6 6 -0.000024194 0.000030744 0.000022093 7 6 0.000041082 0.000017459 -0.000000091 8 1 -0.000008140 -0.000001207 0.000003316 9 1 -0.000005916 0.000009219 -0.000013032 10 1 -0.000002960 -0.000004573 0.000009122 11 1 0.000022723 -0.000016120 0.000022997 12 1 -0.000020733 0.000007509 0.000001467 13 6 0.000194667 0.000049568 -0.000151780 14 8 -0.000186693 0.000062080 0.000035064 15 1 0.000008070 -0.000028803 0.000006708 16 8 -0.000015553 -0.000103433 0.000041117 17 8 -0.000003707 -0.000050871 0.000007188 18 1 -0.000006416 0.000019427 -0.000020744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194667 RMS 0.000054523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000184479 RMS 0.000032031 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 Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -7.04D-06 DEPred=-7.02D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.85D-02 DXNew= 1.5679D+00 2.3556D-01 Trust test= 1.00D+00 RLast= 7.85D-02 DXMaxT set to 9.32D-01 ITU= 1 1 1 0 1 1 0 -1 1 1 0 Eigenvalues --- 0.00150 0.00248 0.00346 0.00378 0.00607 Eigenvalues --- 0.02403 0.03583 0.04756 0.04870 0.05221 Eigenvalues --- 0.05458 0.05501 0.05612 0.05671 0.06806 Eigenvalues --- 0.07703 0.08597 0.12305 0.15614 0.15718 Eigenvalues --- 0.15962 0.16005 0.16013 0.16016 0.16059 Eigenvalues --- 0.16256 0.16363 0.18224 0.22006 0.23316 Eigenvalues --- 0.27074 0.28243 0.29062 0.29348 0.33638 Eigenvalues --- 0.33960 0.34131 0.34200 0.34210 0.34285 Eigenvalues --- 0.34355 0.34395 0.35863 0.41232 0.47252 Eigenvalues --- 0.52244 0.53506 0.98108 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.71190194D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96471 0.08931 -0.11128 -0.00067 0.05792 Iteration 1 RMS(Cart)= 0.00242986 RMS(Int)= 0.00000559 Iteration 2 RMS(Cart)= 0.00000618 RMS(Int)= 0.00000061 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91728 -0.00007 -0.00013 -0.00019 -0.00032 2.91696 R2 2.90509 -0.00002 0.00015 -0.00006 0.00010 2.90519 R3 2.90316 0.00000 -0.00006 0.00002 -0.00004 2.90312 R4 2.69056 0.00002 0.00003 0.00010 0.00014 2.69069 R5 2.07151 0.00002 0.00000 0.00003 0.00003 2.07154 R6 2.06897 -0.00001 -0.00002 -0.00002 -0.00004 2.06894 R7 2.06789 0.00001 -0.00003 0.00006 0.00003 2.06792 R8 2.89358 0.00001 -0.00003 0.00003 0.00000 2.89358 R9 2.07281 0.00001 -0.00002 0.00006 0.00004 2.07285 R10 2.06900 0.00002 0.00004 0.00000 0.00004 2.06904 R11 2.07008 0.00001 -0.00001 0.00002 0.00001 2.07009 R12 2.07065 0.00001 0.00008 -0.00001 0.00007 2.07072 R13 2.06646 0.00000 0.00000 0.00001 0.00001 2.06647 R14 2.57242 -0.00018 -0.00014 -0.00034 -0.00048 2.57195 R15 2.28568 -0.00009 -0.00001 -0.00004 -0.00005 2.28563 R16 1.84386 -0.00003 0.00000 -0.00005 -0.00004 1.84382 R17 1.83383 -0.00001 -0.00006 0.00002 -0.00003 1.83380 A1 1.93786 -0.00002 0.00007 -0.00023 -0.00016 1.93770 A2 1.86476 0.00004 0.00017 0.00018 0.00035 1.86511 A3 1.92480 0.00000 -0.00014 0.00001 -0.00013 1.92467 A4 1.92446 -0.00004 -0.00059 -0.00004 -0.00062 1.92384 A5 1.87032 0.00001 0.00001 0.00014 0.00015 1.87047 A6 1.94260 0.00000 0.00048 -0.00007 0.00041 1.94301 A7 1.93212 0.00000 -0.00005 -0.00007 -0.00012 1.93200 A8 1.94344 0.00003 0.00002 0.00018 0.00020 1.94364 A9 1.89930 0.00000 -0.00007 0.00012 0.00005 1.89935 A10 1.89279 -0.00002 0.00006 -0.00012 -0.00007 1.89272 A11 1.89003 -0.00001 -0.00009 -0.00009 -0.00018 1.88985 A12 1.90528 -0.00001 0.00013 -0.00002 0.00011 1.90539 A13 1.99462 -0.00006 -0.00015 -0.00020 -0.00035 1.99427 A14 1.86371 -0.00001 -0.00001 -0.00028 -0.00028 1.86343 A15 1.88575 0.00004 0.00005 0.00024 0.00029 1.88604 A16 1.91707 0.00004 0.00001 0.00014 0.00016 1.91722 A17 1.92364 0.00000 0.00006 0.00005 0.00011 1.92375 A18 1.87447 -0.00001 0.00004 0.00004 0.00008 1.87455 A19 1.92656 0.00000 0.00004 0.00001 0.00005 1.92661 A20 1.94116 0.00002 0.00016 0.00002 0.00018 1.94133 A21 1.93425 -0.00001 -0.00011 -0.00005 -0.00016 1.93409 A22 1.87623 -0.00001 -0.00009 -0.00001 -0.00009 1.87614 A23 1.89097 0.00000 0.00003 -0.00004 -0.00001 1.89096 A24 1.89287 0.00000 -0.00004 0.00008 0.00004 1.89290 A25 1.94845 0.00005 0.00032 0.00010 0.00042 1.94887 A26 2.19719 -0.00011 -0.00047 -0.00022 -0.00069 2.19650 A27 2.13578 0.00006 0.00012 0.00015 0.00027 2.13605 A28 1.85721 0.00003 0.00013 0.00019 0.00031 1.85752 A29 1.88130 -0.00002 0.00020 -0.00006 0.00013 1.88143 D1 3.12475 0.00001 -0.00070 0.00055 -0.00016 3.12459 D2 -1.05134 0.00000 -0.00065 0.00046 -0.00019 -1.05153 D3 1.04956 0.00002 -0.00052 0.00063 0.00011 1.04967 D4 -1.05932 -0.00002 -0.00127 0.00049 -0.00079 -1.06011 D5 1.04778 -0.00003 -0.00122 0.00040 -0.00082 1.04696 D6 -3.13450 -0.00001 -0.00109 0.00057 -0.00053 -3.13503 D7 1.05430 0.00001 -0.00067 0.00052 -0.00015 1.05414 D8 -3.12179 0.00000 -0.00062 0.00043 -0.00018 -3.12197 D9 -1.02088 0.00002 -0.00049 0.00060 0.00011 -1.02078 D10 -3.11546 0.00000 -0.00117 -0.00061 -0.00177 -3.11723 D11 -0.99199 0.00000 -0.00124 -0.00075 -0.00199 -0.99398 D12 1.01970 0.00001 -0.00117 -0.00072 -0.00190 1.01780 D13 1.10441 -0.00002 -0.00105 -0.00067 -0.00171 1.10269 D14 -3.05531 -0.00001 -0.00112 -0.00081 -0.00193 -3.05724 D15 -1.04362 -0.00001 -0.00105 -0.00078 -0.00184 -1.04546 D16 -1.01245 -0.00001 -0.00129 -0.00064 -0.00194 -1.01439 D17 1.11102 0.00000 -0.00137 -0.00079 -0.00216 1.10886 D18 3.12271 0.00000 -0.00130 -0.00076 -0.00206 3.12065 D19 1.63604 0.00000 0.00407 0.00083 0.00490 1.64094 D20 -1.44260 0.00002 0.00450 0.00038 0.00488 -1.43773 D21 -2.53946 -0.00002 0.00392 0.00064 0.00456 -2.53490 D22 0.66508 0.00001 0.00435 0.00019 0.00454 0.66961 D23 -0.46623 -0.00002 0.00386 0.00074 0.00461 -0.46162 D24 2.73831 0.00000 0.00428 0.00029 0.00458 2.74289 D25 -1.30482 -0.00004 -0.00775 -0.00010 -0.00785 -1.31267 D26 2.86707 -0.00002 -0.00776 0.00009 -0.00766 2.85941 D27 0.76170 0.00001 -0.00733 0.00009 -0.00724 0.75446 D28 3.08314 -0.00001 -0.00066 -0.00024 -0.00090 3.08224 D29 -1.11899 -0.00001 -0.00064 -0.00024 -0.00087 -1.11987 D30 0.98811 -0.00001 -0.00065 -0.00016 -0.00082 0.98730 D31 0.98928 0.00001 -0.00057 0.00014 -0.00042 0.98886 D32 3.07033 0.00001 -0.00054 0.00015 -0.00039 3.06994 D33 -1.10575 0.00002 -0.00056 0.00022 -0.00033 -1.10609 D34 -1.07266 -0.00001 -0.00066 -0.00002 -0.00069 -1.07335 D35 1.00839 0.00000 -0.00064 -0.00002 -0.00066 1.00773 D36 3.11549 0.00000 -0.00066 0.00005 -0.00060 3.11489 D37 -3.08417 0.00002 0.00022 -0.00007 0.00015 -3.08401 D38 -0.00295 -0.00001 -0.00021 0.00035 0.00014 -0.00281 Item Value Threshold Converged? Maximum Force 0.000184 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.009266 0.001800 NO RMS Displacement 0.002430 0.001200 NO Predicted change in Energy=-2.950493D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001485 0.032175 -0.054449 2 6 0 0.050874 0.011032 1.488106 3 1 0 1.086994 0.068713 1.841391 4 1 0 -0.508688 0.848313 1.917655 5 1 0 -0.380988 -0.929647 1.843210 6 6 0 -1.450044 -0.072752 -0.558575 7 6 0 -1.585657 -0.092515 -2.083648 8 1 0 -2.633672 -0.228973 -2.371827 9 1 0 -1.242786 0.850141 -2.524750 10 1 0 -1.000869 -0.909568 -2.515214 11 1 0 -1.866223 -0.995327 -0.135669 12 1 0 -2.016993 0.764700 -0.139016 13 6 0 0.622099 1.362497 -0.503327 14 8 0 1.947666 1.227645 -0.780901 15 1 0 2.274977 2.119319 -1.004031 16 8 0 0.055649 2.430116 -0.550529 17 8 0 0.710694 -1.079541 -0.587599 18 1 0 1.659135 -0.894484 -0.498719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543588 0.000000 3 H 2.186396 1.096212 0.000000 4 H 2.193748 1.094833 1.777581 0.000000 5 H 2.161072 1.094295 1.775302 1.784094 0.000000 6 C 1.537360 2.539426 3.495198 2.804679 2.765090 7 C 2.577363 3.930189 4.751314 4.249170 4.191925 8 H 3.516653 4.707810 5.628781 4.906705 4.830328 9 H 2.883104 4.298917 5.010159 4.502651 4.794729 10 H 2.817980 4.240312 4.929118 4.794029 4.402330 11 H 2.130634 2.706412 3.709775 3.075393 2.475116 12 H 2.146164 2.737083 3.747152 2.551837 3.078400 13 C 1.536264 2.473573 2.718033 2.721069 3.430211 14 O 2.399182 3.197868 2.993375 3.668756 4.118555 15 H 3.231123 3.949969 3.703068 4.230898 4.945415 16 O 2.449384 3.163546 3.515847 2.985383 4.148331 17 O 1.423854 2.435829 2.712946 3.388186 2.668908 18 H 1.952878 2.711815 2.594457 3.684516 3.106118 6 7 8 9 10 6 C 0.000000 7 C 1.531218 0.000000 8 H 2.171005 1.095447 0.000000 9 H 2.181864 1.095779 1.767042 0.000000 10 H 2.174961 1.093527 1.774772 1.776286 0.000000 11 H 1.096904 2.165274 2.485292 3.082553 2.533461 12 H 1.094891 2.168516 2.520540 2.509666 3.079285 13 C 2.521264 3.080367 4.077268 2.797581 3.441511 14 O 3.644845 3.990532 5.063738 3.655476 4.033532 15 H 4.345042 4.578458 5.610720 4.037086 4.710520 16 O 2.920877 3.377574 4.197657 2.842500 4.016181 17 O 2.383958 2.913007 3.884807 3.360404 2.583416 18 H 3.216492 3.699166 4.730711 3.945842 3.337978 11 12 13 14 15 11 H 0.000000 12 H 1.766476 0.000000 13 C 3.447644 2.730365 0.000000 14 O 4.461354 4.042878 1.361015 0.000000 15 H 5.254009 4.583040 1.885601 0.975706 0.000000 16 O 3.949602 2.690502 1.209506 2.253606 2.286411 17 O 2.617601 3.323061 2.445097 2.624990 3.585122 18 H 3.545437 4.049222 2.483834 2.160164 3.117309 16 17 18 16 O 0.000000 17 O 3.570455 0.000000 18 H 3.691452 0.970405 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 -0.125357 0.566245 -0.038638 2 6 0 0.376311 1.722813 -0.929337 3 1 0 1.350768 2.084995 -0.581576 4 1 0 0.476182 1.407905 -1.973137 5 1 0 -0.338195 2.549533 -0.870202 6 6 0 -1.503044 0.068480 -0.505204 7 6 0 -2.087292 -1.059372 0.349918 8 1 0 -3.091186 -1.322998 -0.000372 9 1 0 -1.469951 -1.962764 0.290715 10 1 0 -2.157200 -0.755946 1.398177 11 1 0 -2.175098 0.935227 -0.488100 12 1 0 -1.412103 -0.254896 -1.547290 13 6 0 0.911732 -0.561931 -0.147142 14 8 0 1.831113 -0.497212 0.854312 15 1 0 2.476622 -1.208454 0.682688 16 8 0 0.976725 -1.381460 -1.034302 17 8 0 -0.271529 1.007574 1.307179 18 1 0 0.615592 1.078777 1.694001 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3644020 1.8228275 1.5585478 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 414.3656916965 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= 2.27D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-13362/200967/Gau-10715.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001085 0.000082 -0.000562 Ang= -0.14 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) = -422.233616757 A.U. after 8 cycles NFock= 8 Conv=0.98D-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 0.000031274 0.000022948 0.000027669 2 6 -0.000013222 0.000010252 -0.000016674 3 1 0.000011194 0.000000014 0.000012433 4 1 0.000010453 0.000003718 0.000003572 5 1 0.000010825 -0.000001242 -0.000001639 6 6 -0.000010661 -0.000006981 -0.000004500 7 6 -0.000002790 -0.000002181 -0.000007740 8 1 -0.000004286 -0.000002410 -0.000002120 9 1 -0.000008812 -0.000004426 0.000009191 10 1 -0.000004374 -0.000004552 0.000004590 11 1 0.000005029 -0.000004582 0.000002353 12 1 0.000001690 -0.000006035 -0.000001357 13 6 0.000036348 -0.000008353 -0.000042061 14 8 -0.000034007 0.000028614 0.000008389 15 1 0.000007066 -0.000003405 -0.000001571 16 8 0.000002591 -0.000024325 0.000017184 17 8 -0.000035481 -0.000006054 -0.000022427 18 1 -0.000002837 0.000009001 0.000014710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042061 RMS 0.000015063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029893 RMS 0.000010228 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 7 8 9 10 11 12 DE= -1.92D-07 DEPred=-2.95D-07 R= 6.50D-01 Trust test= 6.50D-01 RLast= 1.86D-02 DXMaxT set to 9.32D-01 ITU= 0 1 1 1 0 1 1 0 -1 1 1 0 Eigenvalues --- 0.00149 0.00250 0.00348 0.00386 0.00635 Eigenvalues --- 0.02398 0.03592 0.04712 0.04834 0.05255 Eigenvalues --- 0.05465 0.05495 0.05612 0.05672 0.06803 Eigenvalues --- 0.07636 0.08595 0.12270 0.15037 0.15758 Eigenvalues --- 0.15951 0.15990 0.16010 0.16044 0.16187 Eigenvalues --- 0.16356 0.16733 0.18333 0.21376 0.22710 Eigenvalues --- 0.27215 0.28402 0.28890 0.29350 0.33644 Eigenvalues --- 0.33960 0.34103 0.34202 0.34239 0.34265 Eigenvalues --- 0.34388 0.34398 0.35419 0.41339 0.46028 Eigenvalues --- 0.52184 0.53484 0.97219 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.16430936D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.96544 0.08994 -0.05919 0.00358 0.00023 Iteration 1 RMS(Cart)= 0.00066150 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91696 0.00000 -0.00002 -0.00001 -0.00002 2.91694 R2 2.90519 0.00002 -0.00003 0.00004 0.00001 2.90520 R3 2.90312 0.00000 0.00006 -0.00004 0.00002 2.90314 R4 2.69069 -0.00002 -0.00001 -0.00003 -0.00004 2.69065 R5 2.07154 0.00001 0.00001 0.00003 0.00004 2.07158 R6 2.06894 0.00000 0.00001 -0.00001 0.00000 2.06894 R7 2.06792 0.00000 0.00000 0.00000 0.00000 2.06792 R8 2.89358 0.00001 0.00000 0.00003 0.00003 2.89361 R9 2.07285 0.00000 0.00000 0.00001 0.00000 2.07285 R10 2.06904 -0.00001 0.00000 -0.00001 -0.00001 2.06903 R11 2.07009 0.00000 0.00000 0.00001 0.00001 2.07011 R12 2.07072 -0.00001 -0.00001 -0.00002 -0.00003 2.07070 R13 2.06647 0.00000 0.00000 0.00000 0.00000 2.06646 R14 2.57195 -0.00003 -0.00003 -0.00008 -0.00011 2.57184 R15 2.28563 -0.00002 0.00000 -0.00002 -0.00002 2.28562 R16 1.84382 0.00000 0.00001 -0.00002 -0.00001 1.84381 R17 1.83380 0.00000 0.00001 0.00000 0.00001 1.83381 A1 1.93770 0.00001 0.00003 0.00002 0.00005 1.93774 A2 1.86511 -0.00001 -0.00005 0.00002 -0.00003 1.86508 A3 1.92467 0.00001 0.00002 0.00006 0.00008 1.92475 A4 1.92384 0.00002 0.00014 0.00004 0.00018 1.92402 A5 1.87047 -0.00002 -0.00004 -0.00020 -0.00024 1.87023 A6 1.94301 0.00001 -0.00009 0.00006 -0.00003 1.94298 A7 1.93200 0.00001 0.00001 0.00008 0.00009 1.93209 A8 1.94364 0.00001 0.00001 0.00006 0.00007 1.94371 A9 1.89935 -0.00001 0.00001 -0.00004 -0.00003 1.89932 A10 1.89272 -0.00001 -0.00003 -0.00008 -0.00010 1.89262 A11 1.88985 -0.00001 0.00001 -0.00007 -0.00006 1.88979 A12 1.90539 0.00000 -0.00001 0.00004 0.00004 1.90542 A13 1.99427 0.00001 0.00003 0.00001 0.00005 1.99432 A14 1.86343 -0.00001 0.00004 -0.00012 -0.00007 1.86335 A15 1.88604 0.00000 -0.00001 0.00005 0.00004 1.88608 A16 1.91722 0.00000 -0.00003 0.00000 -0.00003 1.91720 A17 1.92375 0.00000 -0.00003 0.00002 -0.00001 1.92374 A18 1.87455 0.00000 -0.00001 0.00003 0.00002 1.87457 A19 1.92661 0.00001 -0.00002 0.00005 0.00003 1.92664 A20 1.94133 -0.00001 -0.00003 -0.00002 -0.00005 1.94128 A21 1.93409 0.00000 0.00003 -0.00004 -0.00001 1.93408 A22 1.87614 0.00000 0.00000 -0.00001 -0.00001 1.87613 A23 1.89096 0.00000 0.00001 -0.00002 -0.00002 1.89094 A24 1.89290 0.00001 0.00001 0.00004 0.00006 1.89296 A25 1.94887 0.00003 -0.00007 0.00007 0.00000 1.94887 A26 2.19650 -0.00003 0.00008 -0.00016 -0.00008 2.19641 A27 2.13605 0.00000 -0.00003 0.00009 0.00006 2.13611 A28 1.85752 0.00002 0.00005 0.00005 0.00010 1.85763 A29 1.88143 -0.00003 -0.00003 -0.00018 -0.00021 1.88122 D1 3.12459 -0.00001 0.00025 -0.00053 -0.00028 3.12431 D2 -1.05153 -0.00001 0.00023 -0.00053 -0.00030 -1.05182 D3 1.04967 -0.00001 0.00023 -0.00046 -0.00023 1.04944 D4 -1.06011 0.00000 0.00041 -0.00046 -0.00005 -1.06016 D5 1.04696 0.00000 0.00038 -0.00045 -0.00007 1.04689 D6 -3.13503 0.00000 0.00038 -0.00039 0.00000 -3.13504 D7 1.05414 0.00001 0.00028 -0.00034 -0.00006 1.05409 D8 -3.12197 0.00001 0.00025 -0.00033 -0.00008 -3.12205 D9 -1.02078 0.00001 0.00025 -0.00027 -0.00001 -1.02079 D10 -3.11723 0.00000 0.00002 0.00033 0.00034 -3.11689 D11 -0.99398 0.00000 0.00004 0.00025 0.00029 -0.99369 D12 1.01780 0.00000 0.00004 0.00025 0.00029 1.01809 D13 1.10269 0.00001 -0.00003 0.00027 0.00024 1.10293 D14 -3.05724 0.00000 -0.00001 0.00019 0.00018 -3.05706 D15 -1.04546 0.00000 0.00000 0.00019 0.00019 -1.04527 D16 -1.01439 0.00000 0.00002 0.00029 0.00032 -1.01407 D17 1.10886 0.00000 0.00004 0.00022 0.00026 1.10912 D18 3.12065 0.00000 0.00005 0.00022 0.00026 3.12091 D19 1.64094 -0.00001 -0.00143 -0.00006 -0.00149 1.63946 D20 -1.43773 0.00001 -0.00115 0.00008 -0.00107 -1.43880 D21 -2.53490 0.00000 -0.00134 0.00000 -0.00135 -2.53625 D22 0.66961 0.00001 -0.00107 0.00013 -0.00093 0.66868 D23 -0.46162 -0.00002 -0.00136 -0.00019 -0.00155 -0.46317 D24 2.74289 0.00000 -0.00108 -0.00005 -0.00113 2.74176 D25 -1.31267 0.00001 0.00201 0.00013 0.00213 -1.31054 D26 2.85941 0.00001 0.00199 0.00019 0.00218 2.86159 D27 0.75446 0.00000 0.00190 0.00023 0.00213 0.75659 D28 3.08224 0.00000 0.00015 -0.00015 0.00000 3.08224 D29 -1.11987 0.00000 0.00012 -0.00014 -0.00002 -1.11989 D30 0.98730 0.00000 0.00013 -0.00013 0.00001 0.98730 D31 0.98886 0.00000 0.00009 0.00000 0.00008 0.98894 D32 3.06994 0.00000 0.00006 0.00000 0.00006 3.07000 D33 -1.10609 0.00000 0.00007 0.00002 0.00009 -1.10600 D34 -1.07335 0.00000 0.00014 -0.00005 0.00008 -1.07327 D35 1.00773 0.00000 0.00011 -0.00005 0.00006 1.00779 D36 3.11489 0.00000 0.00012 -0.00003 0.00009 3.11498 D37 -3.08401 0.00001 0.00015 0.00020 0.00036 -3.08366 D38 -0.00281 0.00000 -0.00011 0.00006 -0.00005 -0.00286 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002836 0.001800 NO RMS Displacement 0.000662 0.001200 YES Predicted change in Energy=-5.027735D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001487 0.032356 -0.054760 2 6 0 0.051201 0.011043 1.487769 3 1 0 1.087397 0.068505 1.840936 4 1 0 -0.508088 0.848365 1.917597 5 1 0 -0.380712 -0.929628 1.842829 6 6 0 -1.450125 -0.072660 -0.558658 7 6 0 -1.586032 -0.092742 -2.083715 8 1 0 -2.634103 -0.229247 -2.371695 9 1 0 -1.243249 0.849836 -2.525019 10 1 0 -1.001342 -0.909898 -2.515214 11 1 0 -1.866163 -0.995191 -0.135513 12 1 0 -2.017051 0.764833 -0.139171 13 6 0 0.622179 1.362671 -0.503586 14 8 0 1.948034 1.228104 -0.779646 15 1 0 2.275473 2.119787 -1.002530 16 8 0 0.055482 2.430117 -0.551487 17 8 0 0.710413 -1.079333 -0.588281 18 1 0 1.658857 -0.895074 -0.497749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543576 0.000000 3 H 2.186467 1.096234 0.000000 4 H 2.193788 1.094835 1.777535 0.000000 5 H 2.161035 1.094294 1.775280 1.784117 0.000000 6 C 1.537366 2.539459 3.495282 2.804918 2.764992 7 C 2.577420 3.930243 4.751432 4.249488 4.191769 8 H 3.516716 4.707872 5.628897 4.907058 4.830168 9 H 2.883128 4.299029 5.010385 4.503033 4.794639 10 H 2.818047 4.240266 4.929112 4.794226 4.402058 11 H 2.130585 2.706259 3.709624 3.075439 2.474813 12 H 2.146194 2.737299 3.747439 2.552302 3.078495 13 C 1.536275 2.473542 2.718102 2.721056 3.430174 14 O 2.399147 3.196934 2.992126 3.667678 4.117796 15 H 3.231127 3.949149 3.701970 4.229878 4.944727 16 O 2.449334 3.163938 3.516497 2.985955 4.148602 17 O 1.423833 2.435870 2.713069 3.388243 2.668944 18 H 1.952718 2.710698 2.593163 3.683629 3.104729 6 7 8 9 10 6 C 0.000000 7 C 1.531232 0.000000 8 H 2.171043 1.095453 0.000000 9 H 2.181828 1.095765 1.767032 0.000000 10 H 2.174968 1.093526 1.774766 1.776310 0.000000 11 H 1.096906 2.165267 2.485340 3.082513 2.533411 12 H 1.094883 2.168516 2.520538 2.509635 3.079281 13 C 2.521438 3.080784 4.077671 2.798038 3.441952 14 O 3.645313 3.991849 5.065024 3.657007 4.035104 15 H 4.345564 4.579898 5.612175 4.038831 4.712188 16 O 2.920752 3.377441 4.197527 2.842326 4.016067 17 O 2.383735 2.912619 3.884457 3.359977 2.583000 18 H 3.216495 3.699775 4.731227 3.946740 3.338719 11 12 13 14 15 11 H 0.000000 12 H 1.766484 0.000000 13 C 3.447729 2.730521 0.000000 14 O 4.461619 4.043109 1.360959 0.000000 15 H 5.254327 4.583345 1.885617 0.975700 0.000000 16 O 3.949492 2.690459 1.209496 2.253585 2.286505 17 O 2.617408 3.322907 2.445065 2.625375 3.585441 18 H 3.544997 4.049219 2.484381 2.161244 3.118398 16 17 18 16 O 0.000000 17 O 3.570228 0.000000 18 H 3.691963 0.970409 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 -0.125186 0.566065 -0.038889 2 6 0 0.377055 1.722129 -0.929899 3 1 0 1.351517 2.084277 -0.582046 4 1 0 0.477219 1.406829 -1.973555 5 1 0 -0.337255 2.549053 -0.871270 6 6 0 -1.503036 0.068676 -0.505393 7 6 0 -2.088069 -1.058344 0.350315 8 1 0 -3.092029 -1.321690 -0.000013 9 1 0 -1.471168 -1.962062 0.291763 10 1 0 -2.158056 -0.754213 1.398363 11 1 0 -2.174620 0.935801 -0.488896 12 1 0 -1.412114 -0.255380 -1.547262 13 6 0 0.911646 -0.562430 -0.146690 14 8 0 1.831827 -0.496471 0.853872 15 1 0 2.477314 -1.207810 0.682599 16 8 0 0.975942 -1.382900 -1.033016 17 8 0 -0.271628 1.007854 1.306725 18 1 0 0.615597 1.080748 1.693003 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3650185 1.8226718 1.5581930 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 414.3635878046 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= 2.27D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-13362/200967/Gau-10715.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000285 0.000000 0.000147 Ang= 0.04 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) = -422.233616844 A.U. after 7 cycles NFock= 7 Conv=0.64D-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 -0.000002142 0.000012588 -0.000005472 2 6 -0.000000853 0.000000076 -0.000002276 3 1 0.000004046 0.000002384 -0.000001839 4 1 0.000002768 0.000000620 -0.000001838 5 1 0.000004119 0.000000589 0.000002922 6 6 -0.000013997 0.000001584 0.000004466 7 6 -0.000000518 -0.000000794 0.000001410 8 1 -0.000002401 -0.000002116 0.000004800 9 1 -0.000003042 -0.000001519 0.000001912 10 1 -0.000003180 -0.000000612 0.000001859 11 1 0.000001844 -0.000001243 0.000002852 12 1 -0.000001043 -0.000002248 0.000001143 13 6 0.000006190 -0.000013574 0.000005566 14 8 -0.000005414 0.000003358 -0.000005906 15 1 -0.000000549 0.000002409 -0.000005314 16 8 -0.000003109 0.000004887 -0.000002670 17 8 0.000009576 -0.000000846 -0.000000510 18 1 0.000007707 -0.000005543 -0.000001108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013997 RMS 0.000004623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013861 RMS 0.000003226 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 7 8 9 10 11 12 13 DE= -8.73D-08 DEPred=-5.03D-08 R= 1.74D+00 Trust test= 1.74D+00 RLast= 4.99D-03 DXMaxT set to 9.32D-01 ITU= 0 0 1 1 1 0 1 1 0 -1 1 1 0 Eigenvalues --- 0.00157 0.00251 0.00347 0.00391 0.00594 Eigenvalues --- 0.02401 0.03610 0.04724 0.04851 0.05338 Eigenvalues --- 0.05493 0.05522 0.05611 0.05680 0.06879 Eigenvalues --- 0.07835 0.08618 0.12213 0.14908 0.15771 Eigenvalues --- 0.15935 0.15994 0.16016 0.16040 0.16149 Eigenvalues --- 0.16515 0.17343 0.18593 0.21000 0.22916 Eigenvalues --- 0.26951 0.28459 0.28729 0.29373 0.33649 Eigenvalues --- 0.33955 0.34018 0.34195 0.34217 0.34260 Eigenvalues --- 0.34394 0.34413 0.35252 0.41690 0.46293 Eigenvalues --- 0.52241 0.53501 0.97409 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.99167869D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.81857 0.20050 0.00318 -0.02543 0.00318 Iteration 1 RMS(Cart)= 0.00016527 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91694 0.00000 -0.00001 0.00000 -0.00001 2.91693 R2 2.90520 0.00001 0.00000 0.00004 0.00003 2.90523 R3 2.90314 0.00000 0.00001 -0.00002 -0.00001 2.90313 R4 2.69065 0.00001 0.00001 0.00002 0.00003 2.69068 R5 2.07158 0.00000 0.00000 0.00001 0.00001 2.07159 R6 2.06894 0.00000 0.00000 0.00000 0.00000 2.06894 R7 2.06792 0.00000 0.00000 0.00000 0.00000 2.06792 R8 2.89361 0.00000 0.00000 0.00000 0.00000 2.89361 R9 2.07285 0.00000 0.00000 0.00000 0.00000 2.07285 R10 2.06903 0.00000 0.00000 -0.00001 0.00000 2.06903 R11 2.07011 0.00000 0.00000 0.00000 0.00000 2.07011 R12 2.07070 0.00000 0.00000 -0.00001 0.00000 2.07069 R13 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R14 2.57184 0.00000 0.00000 -0.00002 -0.00002 2.57182 R15 2.28562 0.00001 0.00000 0.00001 0.00000 2.28562 R16 1.84381 0.00000 0.00000 0.00000 0.00000 1.84381 R17 1.83381 0.00001 0.00000 0.00001 0.00001 1.83382 A1 1.93774 -0.00001 -0.00001 -0.00002 -0.00003 1.93771 A2 1.86508 0.00000 0.00000 0.00000 -0.00001 1.86507 A3 1.92475 0.00000 -0.00002 0.00001 -0.00001 1.92474 A4 1.92402 0.00000 0.00001 0.00001 0.00002 1.92404 A5 1.87023 0.00001 0.00003 -0.00001 0.00003 1.87026 A6 1.94298 0.00000 -0.00001 0.00001 0.00000 1.94298 A7 1.93209 0.00000 -0.00002 0.00002 0.00000 1.93210 A8 1.94371 0.00000 0.00000 -0.00001 -0.00001 1.94370 A9 1.89932 0.00000 0.00001 0.00001 0.00002 1.89934 A10 1.89262 0.00000 0.00001 -0.00002 -0.00001 1.89261 A11 1.88979 0.00000 0.00001 -0.00002 -0.00001 1.88978 A12 1.90542 0.00000 0.00000 0.00001 0.00000 1.90542 A13 1.99432 0.00000 -0.00001 0.00001 0.00000 1.99432 A14 1.86335 0.00000 0.00002 -0.00003 -0.00001 1.86334 A15 1.88608 0.00000 0.00000 0.00001 0.00002 1.88609 A16 1.91720 0.00000 0.00000 0.00001 0.00001 1.91720 A17 1.92374 0.00000 0.00000 -0.00001 -0.00001 1.92373 A18 1.87457 0.00000 -0.00001 0.00001 0.00000 1.87458 A19 1.92664 0.00000 -0.00001 0.00000 -0.00001 1.92663 A20 1.94128 0.00000 0.00000 -0.00001 -0.00001 1.94127 A21 1.93408 0.00000 0.00001 0.00000 0.00001 1.93409 A22 1.87613 0.00000 0.00000 0.00000 0.00000 1.87613 A23 1.89094 0.00000 0.00000 0.00000 0.00000 1.89094 A24 1.89296 0.00000 0.00000 0.00001 0.00001 1.89297 A25 1.94887 0.00001 -0.00001 0.00004 0.00002 1.94889 A26 2.19641 0.00000 0.00003 -0.00004 -0.00002 2.19639 A27 2.13611 0.00000 -0.00002 0.00001 0.00000 2.13611 A28 1.85763 0.00000 0.00002 0.00000 0.00002 1.85764 A29 1.88122 0.00001 0.00003 0.00002 0.00005 1.88127 D1 3.12431 0.00000 0.00015 -0.00010 0.00005 3.12436 D2 -1.05182 0.00000 0.00014 -0.00011 0.00003 -1.05179 D3 1.04944 0.00000 0.00014 -0.00010 0.00004 1.04948 D4 -1.06016 0.00000 0.00015 -0.00010 0.00005 -1.06011 D5 1.04689 0.00000 0.00014 -0.00011 0.00003 1.04692 D6 -3.13504 0.00000 0.00014 -0.00010 0.00004 -3.13500 D7 1.05409 0.00000 0.00012 -0.00008 0.00004 1.05413 D8 -3.12205 0.00000 0.00012 -0.00009 0.00002 -3.12203 D9 -1.02079 0.00000 0.00012 -0.00008 0.00003 -1.02076 D10 -3.11689 0.00000 -0.00010 -0.00011 -0.00021 -3.11710 D11 -0.99369 0.00000 -0.00010 -0.00011 -0.00021 -0.99391 D12 1.01809 0.00000 -0.00010 -0.00011 -0.00021 1.01788 D13 1.10293 0.00000 -0.00010 -0.00010 -0.00020 1.10274 D14 -3.05706 0.00000 -0.00010 -0.00010 -0.00020 -3.05726 D15 -1.04527 0.00000 -0.00009 -0.00010 -0.00019 -1.04547 D16 -1.01407 0.00000 -0.00011 -0.00012 -0.00022 -1.01429 D17 1.10912 0.00000 -0.00010 -0.00012 -0.00022 1.10890 D18 3.12091 0.00000 -0.00010 -0.00012 -0.00022 3.12069 D19 1.63946 0.00000 -0.00009 0.00031 0.00022 1.63967 D20 -1.43880 0.00000 -0.00006 0.00025 0.00019 -1.43861 D21 -2.53625 0.00000 -0.00010 0.00028 0.00019 -2.53606 D22 0.66868 0.00000 -0.00006 0.00023 0.00016 0.66884 D23 -0.46317 0.00001 -0.00006 0.00029 0.00023 -0.46294 D24 2.74176 0.00000 -0.00003 0.00023 0.00021 2.74196 D25 -1.31054 0.00000 0.00009 0.00014 0.00023 -1.31031 D26 2.86159 0.00000 0.00009 0.00017 0.00025 2.86184 D27 0.75659 0.00000 0.00007 0.00015 0.00021 0.75680 D28 3.08224 0.00000 0.00002 -0.00002 0.00000 3.08225 D29 -1.11989 0.00000 0.00002 -0.00002 0.00000 -1.11989 D30 0.98730 0.00000 0.00002 -0.00001 0.00001 0.98731 D31 0.98894 0.00000 0.00001 0.00001 0.00002 0.98896 D32 3.07000 0.00000 0.00000 0.00001 0.00001 3.07001 D33 -1.10600 0.00000 0.00000 0.00001 0.00002 -1.10598 D34 -1.07327 0.00000 0.00002 0.00000 0.00002 -1.07325 D35 1.00779 0.00000 0.00001 0.00000 0.00001 1.00780 D36 3.11498 0.00000 0.00001 0.00000 0.00002 3.11500 D37 -3.08366 0.00000 0.00000 -0.00001 -0.00001 -3.08367 D38 -0.00286 0.00000 -0.00003 0.00004 0.00001 -0.00285 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000571 0.001800 YES RMS Displacement 0.000165 0.001200 YES Predicted change in Energy=-4.213037D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5436 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5374 -DE/DX = 0.0 ! ! R3 R(1,13) 1.5363 -DE/DX = 0.0 ! ! R4 R(1,17) 1.4238 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0962 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0948 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0943 -DE/DX = 0.0 ! ! R8 R(6,7) 1.5312 -DE/DX = 0.0 ! ! R9 R(6,11) 1.0969 -DE/DX = 0.0 ! ! R10 R(6,12) 1.0949 -DE/DX = 0.0 ! ! R11 R(7,8) 1.0955 -DE/DX = 0.0 ! ! R12 R(7,9) 1.0958 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0935 -DE/DX = 0.0 ! ! R14 R(13,14) 1.361 -DE/DX = 0.0 ! ! R15 R(13,16) 1.2095 -DE/DX = 0.0 ! ! R16 R(14,15) 0.9757 -DE/DX = 0.0 ! ! R17 R(17,18) 0.9704 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.0244 -DE/DX = 0.0 ! ! A2 A(2,1,13) 106.8612 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.2799 -DE/DX = 0.0 ! ! A4 A(6,1,13) 110.2382 -DE/DX = 0.0 ! ! A5 A(6,1,17) 107.1564 -DE/DX = 0.0 ! ! A6 A(13,1,17) 111.3246 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.7006 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.3665 -DE/DX = 0.0 ! ! A9 A(1,2,5) 108.8228 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.4391 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.2768 -DE/DX = 0.0 ! ! A12 A(4,2,5) 109.1726 -DE/DX = 0.0 ! ! A13 A(1,6,7) 114.2662 -DE/DX = 0.0 ! ! A14 A(1,6,11) 106.7624 -DE/DX = 0.0 ! ! A15 A(1,6,12) 108.0642 -DE/DX = 0.0 ! ! A16 A(7,6,11) 109.8472 -DE/DX = 0.0 ! ! A17 A(7,6,12) 110.2222 -DE/DX = 0.0 ! ! A18 A(11,6,12) 107.4051 -DE/DX = 0.0 ! ! A19 A(6,7,8) 110.3882 -DE/DX = 0.0 ! ! A20 A(6,7,9) 111.2271 -DE/DX = 0.0 ! ! A21 A(6,7,10) 110.8147 -DE/DX = 0.0 ! ! A22 A(8,7,9) 107.4943 -DE/DX = 0.0 ! ! A23 A(8,7,10) 108.343 -DE/DX = 0.0 ! ! A24 A(9,7,10) 108.4586 -DE/DX = 0.0 ! ! A25 A(1,13,14) 111.6619 -DE/DX = 0.0 ! ! A26 A(1,13,16) 125.8452 -DE/DX = 0.0 ! ! A27 A(14,13,16) 122.3904 -DE/DX = 0.0 ! ! A28 A(13,14,15) 106.4341 -DE/DX = 0.0 ! ! A29 A(1,17,18) 107.786 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 179.01 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -60.2651 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 60.1283 -DE/DX = 0.0 ! ! D4 D(13,1,2,3) -60.7427 -DE/DX = 0.0 ! ! D5 D(13,1,2,4) 59.9822 -DE/DX = 0.0 ! ! D6 D(13,1,2,5) -179.6244 -DE/DX = 0.0 ! ! D7 D(17,1,2,3) 60.3946 -DE/DX = 0.0 ! ! D8 D(17,1,2,4) -178.8804 -DE/DX = 0.0 ! ! D9 D(17,1,2,5) -58.487 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) -178.5844 -DE/DX = 0.0 ! ! D11 D(2,1,6,11) -56.9345 -DE/DX = 0.0 ! ! D12 D(2,1,6,12) 58.3325 -DE/DX = 0.0 ! ! D13 D(13,1,6,7) 63.1934 -DE/DX = 0.0 ! ! D14 D(13,1,6,11) -175.1567 -DE/DX = 0.0 ! ! D15 D(13,1,6,12) -59.8897 -DE/DX = 0.0 ! ! D16 D(17,1,6,7) -58.1019 -DE/DX = 0.0 ! ! D17 D(17,1,6,11) 63.5481 -DE/DX = 0.0 ! ! D18 D(17,1,6,12) 178.815 -DE/DX = 0.0 ! ! D19 D(2,1,13,14) 93.9339 -DE/DX = 0.0 ! ! D20 D(2,1,13,16) -82.4373 -DE/DX = 0.0 ! ! D21 D(6,1,13,14) -145.3163 -DE/DX = 0.0 ! ! D22 D(6,1,13,16) 38.3126 -DE/DX = 0.0 ! ! D23 D(17,1,13,14) -26.5378 -DE/DX = 0.0 ! ! D24 D(17,1,13,16) 157.0911 -DE/DX = 0.0 ! ! D25 D(2,1,17,18) -75.0881 -DE/DX = 0.0 ! ! D26 D(6,1,17,18) 163.9571 -DE/DX = 0.0 ! ! D27 D(13,1,17,18) 43.3493 -DE/DX = 0.0 ! ! D28 D(1,6,7,8) 176.5995 -DE/DX = 0.0 ! ! D29 D(1,6,7,9) -64.1648 -DE/DX = 0.0 ! ! D30 D(1,6,7,10) 56.5684 -DE/DX = 0.0 ! ! D31 D(11,6,7,8) 56.6622 -DE/DX = 0.0 ! ! D32 D(11,6,7,9) 175.8979 -DE/DX = 0.0 ! ! D33 D(11,6,7,10) -63.3689 -DE/DX = 0.0 ! ! D34 D(12,6,7,8) -61.4936 -DE/DX = 0.0 ! ! D35 D(12,6,7,9) 57.7421 -DE/DX = 0.0 ! ! D36 D(12,6,7,10) 178.4753 -DE/DX = 0.0 ! ! D37 D(1,13,14,15) -176.6804 -DE/DX = 0.0 ! ! D38 D(16,13,14,15) -0.1638 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001487 0.032356 -0.054760 2 6 0 0.051201 0.011043 1.487769 3 1 0 1.087397 0.068505 1.840936 4 1 0 -0.508088 0.848365 1.917597 5 1 0 -0.380712 -0.929628 1.842829 6 6 0 -1.450125 -0.072660 -0.558658 7 6 0 -1.586032 -0.092742 -2.083715 8 1 0 -2.634103 -0.229247 -2.371695 9 1 0 -1.243249 0.849836 -2.525019 10 1 0 -1.001342 -0.909898 -2.515214 11 1 0 -1.866163 -0.995191 -0.135513 12 1 0 -2.017051 0.764833 -0.139171 13 6 0 0.622179 1.362671 -0.503586 14 8 0 1.948034 1.228104 -0.779646 15 1 0 2.275473 2.119787 -1.002530 16 8 0 0.055482 2.430117 -0.551487 17 8 0 0.710413 -1.079333 -0.588281 18 1 0 1.658857 -0.895074 -0.497749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543576 0.000000 3 H 2.186467 1.096234 0.000000 4 H 2.193788 1.094835 1.777535 0.000000 5 H 2.161035 1.094294 1.775280 1.784117 0.000000 6 C 1.537366 2.539459 3.495282 2.804918 2.764992 7 C 2.577420 3.930243 4.751432 4.249488 4.191769 8 H 3.516716 4.707872 5.628897 4.907058 4.830168 9 H 2.883128 4.299029 5.010385 4.503033 4.794639 10 H 2.818047 4.240266 4.929112 4.794226 4.402058 11 H 2.130585 2.706259 3.709624 3.075439 2.474813 12 H 2.146194 2.737299 3.747439 2.552302 3.078495 13 C 1.536275 2.473542 2.718102 2.721056 3.430174 14 O 2.399147 3.196934 2.992126 3.667678 4.117796 15 H 3.231127 3.949149 3.701970 4.229878 4.944727 16 O 2.449334 3.163938 3.516497 2.985955 4.148602 17 O 1.423833 2.435870 2.713069 3.388243 2.668944 18 H 1.952718 2.710698 2.593163 3.683629 3.104729 6 7 8 9 10 6 C 0.000000 7 C 1.531232 0.000000 8 H 2.171043 1.095453 0.000000 9 H 2.181828 1.095765 1.767032 0.000000 10 H 2.174968 1.093526 1.774766 1.776310 0.000000 11 H 1.096906 2.165267 2.485340 3.082513 2.533411 12 H 1.094883 2.168516 2.520538 2.509635 3.079281 13 C 2.521438 3.080784 4.077671 2.798038 3.441952 14 O 3.645313 3.991849 5.065024 3.657007 4.035104 15 H 4.345564 4.579898 5.612175 4.038831 4.712188 16 O 2.920752 3.377441 4.197527 2.842326 4.016067 17 O 2.383735 2.912619 3.884457 3.359977 2.583000 18 H 3.216495 3.699775 4.731227 3.946740 3.338719 11 12 13 14 15 11 H 0.000000 12 H 1.766484 0.000000 13 C 3.447729 2.730521 0.000000 14 O 4.461619 4.043109 1.360959 0.000000 15 H 5.254327 4.583345 1.885617 0.975700 0.000000 16 O 3.949492 2.690459 1.209496 2.253585 2.286505 17 O 2.617408 3.322907 2.445065 2.625375 3.585441 18 H 3.544997 4.049219 2.484381 2.161244 3.118398 16 17 18 16 O 0.000000 17 O 3.570228 0.000000 18 H 3.691963 0.970409 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 -0.125186 0.566065 -0.038889 2 6 0 0.377055 1.722129 -0.929899 3 1 0 1.351517 2.084277 -0.582046 4 1 0 0.477219 1.406829 -1.973555 5 1 0 -0.337255 2.549053 -0.871270 6 6 0 -1.503036 0.068676 -0.505393 7 6 0 -2.088069 -1.058344 0.350315 8 1 0 -3.092029 -1.321690 -0.000013 9 1 0 -1.471168 -1.962062 0.291763 10 1 0 -2.158056 -0.754213 1.398363 11 1 0 -2.174620 0.935801 -0.488896 12 1 0 -1.412114 -0.255380 -1.547262 13 6 0 0.911646 -0.562430 -0.146690 14 8 0 1.831827 -0.496471 0.853872 15 1 0 2.477314 -1.207810 0.682599 16 8 0 0.975942 -1.382900 -1.033016 17 8 0 -0.271628 1.007854 1.306725 18 1 0 0.615597 1.080748 1.693003 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3650185 1.8226718 1.5581930 ********************************************************************** 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 -- -19.20998 -19.14833 -19.14748 -10.32510 -10.25858 Alpha occ. eigenvalues -- -10.18646 -10.18345 -10.16768 -1.11633 -1.02777 Alpha occ. eigenvalues -- -1.02183 -0.79648 -0.73403 -0.67190 -0.63405 Alpha occ. eigenvalues -- -0.56925 -0.53956 -0.49236 -0.47149 -0.43886 Alpha occ. eigenvalues -- -0.43613 -0.42992 -0.41417 -0.40427 -0.38297 Alpha occ. eigenvalues -- -0.36681 -0.34837 -0.33998 -0.33704 -0.32833 Alpha occ. eigenvalues -- -0.29381 -0.26120 Alpha virt. eigenvalues -- 0.00040 0.05504 0.09723 0.12359 0.12934 Alpha virt. eigenvalues -- 0.14617 0.15332 0.17472 0.18007 0.18483 Alpha virt. eigenvalues -- 0.20273 0.21571 0.22573 0.23497 0.25612 Alpha virt. eigenvalues -- 0.27724 0.32490 0.38585 0.49827 0.50339 Alpha virt. eigenvalues -- 0.53837 0.55882 0.56958 0.59551 0.62393 Alpha virt. eigenvalues -- 0.63142 0.65085 0.66245 0.69574 0.73136 Alpha virt. eigenvalues -- 0.74224 0.77888 0.79729 0.81107 0.82665 Alpha virt. eigenvalues -- 0.84257 0.87279 0.88184 0.90624 0.91246 Alpha virt. eigenvalues -- 0.91800 0.93375 0.94296 0.96073 0.96744 Alpha virt. eigenvalues -- 0.99580 1.00025 1.02748 1.06533 1.07454 Alpha virt. eigenvalues -- 1.10352 1.16361 1.16633 1.24611 1.32249 Alpha virt. eigenvalues -- 1.34093 1.42397 1.43468 1.45820 1.56580 Alpha virt. eigenvalues -- 1.59280 1.63365 1.65801 1.67376 1.72068 Alpha virt. eigenvalues -- 1.74906 1.77990 1.79676 1.83582 1.86655 Alpha virt. eigenvalues -- 1.88580 1.90436 1.92458 1.95029 1.96624 Alpha virt. eigenvalues -- 1.97505 2.02839 2.04240 2.08649 2.17064 Alpha virt. eigenvalues -- 2.20410 2.22839 2.26695 2.27820 2.31598 Alpha virt. eigenvalues -- 2.35563 2.37979 2.39131 2.43092 2.45512 Alpha virt. eigenvalues -- 2.56539 2.61847 2.63839 2.65052 2.72897 Alpha virt. eigenvalues -- 2.81451 2.83979 2.95321 3.00307 3.11305 Alpha virt. eigenvalues -- 3.76574 3.93317 4.15338 4.25892 4.29106 Alpha virt. eigenvalues -- 4.35324 4.46433 4.72125 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.881723 0.355704 -0.026218 -0.026559 -0.026873 0.375958 2 C 0.355704 5.195790 0.357278 0.348739 0.368567 -0.060248 3 H -0.026218 0.357278 0.571988 -0.026143 -0.028080 0.005296 4 H -0.026559 0.348739 -0.026143 0.557744 -0.024592 -0.000115 5 H -0.026873 0.368567 -0.028080 -0.024592 0.540855 -0.006546 6 C 0.375958 -0.060248 0.005296 -0.000115 -0.006546 5.041917 7 C -0.034340 0.004756 -0.000171 -0.000102 0.000005 0.366177 8 H 0.004437 -0.000100 0.000002 -0.000006 -0.000005 -0.028196 9 H -0.007835 0.000089 0.000003 -0.000008 0.000000 -0.034419 10 H -0.007920 0.000283 -0.000002 -0.000009 0.000003 -0.034778 11 H -0.032387 -0.007236 -0.000010 0.000112 0.004906 0.366670 12 H -0.030901 -0.000338 -0.000067 0.002157 -0.000089 0.363444 13 C 0.291702 -0.049983 -0.005356 0.001113 0.005178 -0.050308 14 O -0.083206 -0.001767 0.002875 0.000133 -0.000084 0.002513 15 H 0.010363 -0.000508 -0.000132 -0.000023 0.000016 -0.000293 16 O -0.069698 0.000424 -0.000130 0.001714 -0.000049 0.000490 17 O 0.214284 -0.050981 -0.000193 0.003580 0.000729 -0.064024 18 H -0.020345 -0.001418 0.003502 -0.000157 -0.000517 0.007778 7 8 9 10 11 12 1 C -0.034340 0.004437 -0.007835 -0.007920 -0.032387 -0.030901 2 C 0.004756 -0.000100 0.000089 0.000283 -0.007236 -0.000338 3 H -0.000171 0.000002 0.000003 -0.000002 -0.000010 -0.000067 4 H -0.000102 -0.000006 -0.000008 -0.000009 0.000112 0.002157 5 H 0.000005 -0.000005 0.000000 0.000003 0.004906 -0.000089 6 C 0.366177 -0.028196 -0.034419 -0.034778 0.366670 0.363444 7 C 5.080038 0.370761 0.375126 0.377996 -0.036597 -0.033108 8 H 0.370761 0.574439 -0.029486 -0.028989 -0.003265 -0.002476 9 H 0.375126 -0.029486 0.562402 -0.029358 0.005014 -0.004280 10 H 0.377996 -0.028989 -0.029358 0.543220 -0.003253 0.004872 11 H -0.036597 -0.003265 0.005014 -0.003253 0.590646 -0.033663 12 H -0.033108 -0.002476 -0.004280 0.004872 -0.033663 0.576618 13 C -0.004167 -0.000090 0.007193 -0.000072 0.006031 -0.006440 14 O 0.000095 0.000000 -0.000361 -0.000015 -0.000067 0.000141 15 H 0.000003 0.000000 0.000038 -0.000001 0.000006 -0.000017 16 O -0.002895 0.000032 0.003704 0.000081 0.000141 0.006678 17 O -0.002209 0.000195 0.000022 0.010721 -0.000594 0.003536 18 H 0.000060 0.000005 -0.000062 -0.000493 -0.000224 -0.000289 13 14 15 16 17 18 1 C 0.291702 -0.083206 0.010363 -0.069698 0.214284 -0.020345 2 C -0.049983 -0.001767 -0.000508 0.000424 -0.050981 -0.001418 3 H -0.005356 0.002875 -0.000132 -0.000130 -0.000193 0.003502 4 H 0.001113 0.000133 -0.000023 0.001714 0.003580 -0.000157 5 H 0.005178 -0.000084 0.000016 -0.000049 0.000729 -0.000517 6 C -0.050308 0.002513 -0.000293 0.000490 -0.064024 0.007778 7 C -0.004167 0.000095 0.000003 -0.002895 -0.002209 0.000060 8 H -0.000090 0.000000 0.000000 0.000032 0.000195 0.000005 9 H 0.007193 -0.000361 0.000038 0.003704 0.000022 -0.000062 10 H -0.000072 -0.000015 -0.000001 0.000081 0.010721 -0.000493 11 H 0.006031 -0.000067 0.000006 0.000141 -0.000594 -0.000224 12 H -0.006440 0.000141 -0.000017 0.006678 0.003536 -0.000289 13 C 4.473324 0.264559 -0.005712 0.534569 -0.028604 -0.013718 14 O 0.264559 8.260507 0.217955 -0.085007 -0.004360 0.018480 15 H -0.005712 0.217955 0.352771 0.010905 -0.000165 -0.000550 16 O 0.534569 -0.085007 0.010905 8.061923 0.001661 0.000205 17 O -0.028604 -0.004360 -0.000165 0.001661 8.327181 0.230490 18 H -0.013718 0.018480 -0.000550 0.000205 0.230490 0.370502 Mulliken charges: 1 1 C 0.232109 2 C -0.459053 3 H 0.145556 4 H 0.162422 5 H 0.166575 6 C -0.251317 7 C -0.461427 8 H 0.142741 9 H 0.152219 10 H 0.167714 11 H 0.143771 12 H 0.154223 13 C 0.580781 14 O -0.592389 15 H 0.415343 16 O -0.464749 17 O -0.641270 18 H 0.406751 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.232109 2 C 0.015500 6 C 0.046677 7 C 0.001247 13 C 0.580781 14 O -0.177046 16 O -0.464749 17 O -0.234519 Electronic spatial extent (au): = 953.7890 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5175 Y= 0.6427 Z= 0.4075 Tot= 1.6976 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.9447 YY= -48.9268 ZZ= -50.5740 XY= -0.2029 XZ= 4.2565 YZ= -4.0327 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.5371 YY= -1.4449 ZZ= -3.0922 XY= -0.2029 XZ= 4.2565 YZ= -4.0327 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 25.3192 YYY= -0.8831 ZZZ= 7.7391 XYY= 8.2931 XXY= -8.6485 XXZ= 5.2616 XZZ= 5.4105 YZZ= 2.7604 YYZ= 6.7190 XYZ= -2.1322 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -496.0146 YYYY= -391.0608 ZZZZ= -242.0227 XXXY= -38.6975 XXXZ= 15.9120 YYYX= -15.6988 YYYZ= -0.6040 ZZZX= 10.5738 ZZZY= 9.7610 XXYY= -142.5787 XXZZ= -135.0865 YYZZ= -111.0592 XXYZ= -5.1534 YYXZ= 15.0820 ZZXY= 3.3179 N-N= 4.143635878046D+02 E-N=-1.815751971538D+03 KE= 4.184486658673D+02 B after Tr= 0.026222 -0.039666 0.041027 Rot= 0.999971 -0.004772 -0.005763 0.001323 Ang= -0.87 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=1.54357575 B2=1.09623441 B3=1.09483518 B4=1.09429383 B5=1.5373661 B6=1.53123236 B7=1.09545321 B8=1.09576541 B9=1.09352589 B10=1.09690613 B11=1.09488345 B12=1.53627496 B13=1.360959 B14=0.97570036 B15=1.20949619 B16=1.42383302 B17=0.97040865 A1=110.70064991 A2=111.36653544 A3=108.82277426 A4=111.02442041 A5=114.26615194 A6=110.38816382 A7=111.22707214 A8=110.81465727 A9=106.76235631 A10=108.0641839 A11=106.86118221 A12=111.66190782 A13=106.43408632 A14=125.84517029 A15=110.27987319 A16=107.78597053 D1=120.72492147 D2=-118.88165765 D3=179.00995996 D4=-178.58437001 D5=176.59949434 D6=-64.16478775 D7=56.56838425 D8=-56.93445945 D9=58.33248967 D10=-60.74274853 D11=93.93385702 D12=-176.68041783 D13=-82.43728055 D14=60.39463323 D15=-75.08813917 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 1B H-bond\\0,1\ C,-0.0055327843,0.0365810467,-0.0509481605\C,0.0471554103,0.0152677332 ,1.4915808649\H,1.083351082,0.0727295544,1.8447473361\H,-0.5121338716, 0.8525892317,1.9214090714\H,-0.3847581551,-0.9254032582,1.8466410536\C ,-1.4541708811,-0.0684352659,-0.5548467103\C,-1.5900785017,-0.08851684 5,-2.0799035543\H,-2.6381489585,-0.2250219539,-2.367883412\H,-1.247295 2945,0.8540605553,-2.5212076972\H,-1.0053878004,-0.9056730064,-2.51140 26465\H,-1.8702089937,-0.9909660633,-0.1317010191\H,-2.0210973016,0.76 90577752,-0.1353593883\C,0.6181328385,1.3668956148,-0.499774498\O,1.94 3988051,1.2323290391,-0.7758346088\H,2.2714272384,2.1240114531,-0.9987 185146\O,0.0514356428,2.434341542,-0.547675581\O,0.7063672881,-1.07510 87358,-0.5844690934\H,1.6548109379,-0.8908493036,-0.4939370338\\Versio n=EM64L-G09RevD.01\State=1-A\HF=-422.2336168\RMSD=6.391e-09\RMSF=4.623 e-06\Dipole=0.6087982,0.0438837,0.2710919\Quadrupole=3.8637821,-4.1881 941,0.324412,3.1279075,-0.587474,-1.2327947\PG=C01 [X(C5H10O3)]\\@ IT IS BETTER TO THINK YOU ARE HALF DRY THAN TO KNOW YOU ARE ALL WET. -- SNOOPY Job cpu time: 0 days 0 hours 11 minutes 41.3 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 09:54:43 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-13362/200967/Gau-10715.chk" ---------------- Chiral 1B H-bond ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0014867016,0.032356325,-0.0547598906 C,0,0.051201493,0.0110430114,1.4877691348 H,0,1.0873971647,0.0685048326,1.840935606 H,0,-0.5080877889,0.84836451,1.9175973413 H,0,-0.3807120724,-0.9296279799,1.8428293234 C,0,-1.4501247984,-0.0726599876,-0.5586584405 C,0,-1.5860324189,-0.0927415667,-2.0837152844 H,0,-2.6341028758,-0.2292466757,-2.3716951421 H,0,-1.2432492118,0.8498358336,-2.5250194273 H,0,-1.0013417177,-0.9098977281,-2.5152143766 H,0,-1.866162911,-0.9951907851,-0.1355127492 H,0,-2.0170512189,0.7648330535,-0.1391711185 C,0,0.6221789212,1.3626708931,-0.5035862282 O,0,1.9480341337,1.2281043174,-0.7796463389 H,0,2.2754733211,2.1197867313,-1.0025302448 O,0,0.0554817255,2.4301168203,-0.5514873111 O,0,0.7104133708,-1.0793334576,-0.5882808236 H,0,1.6588570206,-0.8950740254,-0.4977487639 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5436 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5374 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.5363 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.4238 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0962 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0948 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0943 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.5312 calculate D2E/DX2 analytically ! ! R9 R(6,11) 1.0969 calculate D2E/DX2 analytically ! ! R10 R(6,12) 1.0949 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.0955 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.0958 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0935 calculate D2E/DX2 analytically ! ! R14 R(13,14) 1.361 calculate D2E/DX2 analytically ! ! R15 R(13,16) 1.2095 calculate D2E/DX2 analytically ! ! R16 R(14,15) 0.9757 calculate D2E/DX2 analytically ! ! R17 R(17,18) 0.9704 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.0244 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 106.8612 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 110.2799 calculate D2E/DX2 analytically ! ! A4 A(6,1,13) 110.2382 calculate D2E/DX2 analytically ! ! A5 A(6,1,17) 107.1564 calculate D2E/DX2 analytically ! ! A6 A(13,1,17) 111.3246 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.7006 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 111.3665 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 108.8228 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 108.4391 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 108.2768 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 109.1726 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 114.2662 calculate D2E/DX2 analytically ! ! A14 A(1,6,11) 106.7624 calculate D2E/DX2 analytically ! ! A15 A(1,6,12) 108.0642 calculate D2E/DX2 analytically ! ! A16 A(7,6,11) 109.8472 calculate D2E/DX2 analytically ! ! A17 A(7,6,12) 110.2222 calculate D2E/DX2 analytically ! ! A18 A(11,6,12) 107.4051 calculate D2E/DX2 analytically ! ! A19 A(6,7,8) 110.3882 calculate D2E/DX2 analytically ! ! A20 A(6,7,9) 111.2271 calculate D2E/DX2 analytically ! ! A21 A(6,7,10) 110.8147 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 107.4943 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 108.343 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 108.4586 calculate D2E/DX2 analytically ! ! A25 A(1,13,14) 111.6619 calculate D2E/DX2 analytically ! ! A26 A(1,13,16) 125.8452 calculate D2E/DX2 analytically ! ! A27 A(14,13,16) 122.3904 calculate D2E/DX2 analytically ! ! A28 A(13,14,15) 106.4341 calculate D2E/DX2 analytically ! ! A29 A(1,17,18) 107.786 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 179.01 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) -60.2651 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) 60.1283 calculate D2E/DX2 analytically ! ! D4 D(13,1,2,3) -60.7427 calculate D2E/DX2 analytically ! ! D5 D(13,1,2,4) 59.9822 calculate D2E/DX2 analytically ! ! D6 D(13,1,2,5) -179.6244 calculate D2E/DX2 analytically ! ! D7 D(17,1,2,3) 60.3946 calculate D2E/DX2 analytically ! ! D8 D(17,1,2,4) -178.8804 calculate D2E/DX2 analytically ! ! D9 D(17,1,2,5) -58.487 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) -178.5844 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,11) -56.9345 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,12) 58.3325 calculate D2E/DX2 analytically ! ! D13 D(13,1,6,7) 63.1934 calculate D2E/DX2 analytically ! ! D14 D(13,1,6,11) -175.1567 calculate D2E/DX2 analytically ! ! D15 D(13,1,6,12) -59.8897 calculate D2E/DX2 analytically ! ! D16 D(17,1,6,7) -58.1019 calculate D2E/DX2 analytically ! ! D17 D(17,1,6,11) 63.5481 calculate D2E/DX2 analytically ! ! D18 D(17,1,6,12) 178.815 calculate D2E/DX2 analytically ! ! D19 D(2,1,13,14) 93.9339 calculate D2E/DX2 analytically ! ! D20 D(2,1,13,16) -82.4373 calculate D2E/DX2 analytically ! ! D21 D(6,1,13,14) -145.3163 calculate D2E/DX2 analytically ! ! D22 D(6,1,13,16) 38.3126 calculate D2E/DX2 analytically ! ! D23 D(17,1,13,14) -26.5378 calculate D2E/DX2 analytically ! ! D24 D(17,1,13,16) 157.0911 calculate D2E/DX2 analytically ! ! D25 D(2,1,17,18) -75.0881 calculate D2E/DX2 analytically ! ! D26 D(6,1,17,18) 163.9571 calculate D2E/DX2 analytically ! ! D27 D(13,1,17,18) 43.3493 calculate D2E/DX2 analytically ! ! D28 D(1,6,7,8) 176.5995 calculate D2E/DX2 analytically ! ! D29 D(1,6,7,9) -64.1648 calculate D2E/DX2 analytically ! ! D30 D(1,6,7,10) 56.5684 calculate D2E/DX2 analytically ! ! D31 D(11,6,7,8) 56.6622 calculate D2E/DX2 analytically ! ! D32 D(11,6,7,9) 175.8979 calculate D2E/DX2 analytically ! ! D33 D(11,6,7,10) -63.3689 calculate D2E/DX2 analytically ! ! D34 D(12,6,7,8) -61.4936 calculate D2E/DX2 analytically ! ! D35 D(12,6,7,9) 57.7421 calculate D2E/DX2 analytically ! ! D36 D(12,6,7,10) 178.4753 calculate D2E/DX2 analytically ! ! D37 D(1,13,14,15) -176.6804 calculate D2E/DX2 analytically ! ! D38 D(16,13,14,15) -0.1638 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 -0.001487 0.032356 -0.054760 2 6 0 0.051201 0.011043 1.487769 3 1 0 1.087397 0.068505 1.840936 4 1 0 -0.508088 0.848365 1.917597 5 1 0 -0.380712 -0.929628 1.842829 6 6 0 -1.450125 -0.072660 -0.558658 7 6 0 -1.586032 -0.092742 -2.083715 8 1 0 -2.634103 -0.229247 -2.371695 9 1 0 -1.243249 0.849836 -2.525019 10 1 0 -1.001342 -0.909898 -2.515214 11 1 0 -1.866163 -0.995191 -0.135513 12 1 0 -2.017051 0.764833 -0.139171 13 6 0 0.622179 1.362671 -0.503586 14 8 0 1.948034 1.228104 -0.779646 15 1 0 2.275473 2.119787 -1.002530 16 8 0 0.055482 2.430117 -0.551487 17 8 0 0.710413 -1.079333 -0.588281 18 1 0 1.658857 -0.895074 -0.497749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543576 0.000000 3 H 2.186467 1.096234 0.000000 4 H 2.193788 1.094835 1.777535 0.000000 5 H 2.161035 1.094294 1.775280 1.784117 0.000000 6 C 1.537366 2.539459 3.495282 2.804918 2.764992 7 C 2.577420 3.930243 4.751432 4.249488 4.191769 8 H 3.516716 4.707872 5.628897 4.907058 4.830168 9 H 2.883128 4.299029 5.010385 4.503033 4.794639 10 H 2.818047 4.240266 4.929112 4.794226 4.402058 11 H 2.130585 2.706259 3.709624 3.075439 2.474813 12 H 2.146194 2.737299 3.747439 2.552302 3.078495 13 C 1.536275 2.473542 2.718102 2.721056 3.430174 14 O 2.399147 3.196934 2.992126 3.667678 4.117796 15 H 3.231127 3.949149 3.701970 4.229878 4.944727 16 O 2.449334 3.163938 3.516497 2.985955 4.148602 17 O 1.423833 2.435870 2.713069 3.388243 2.668944 18 H 1.952718 2.710698 2.593163 3.683629 3.104729 6 7 8 9 10 6 C 0.000000 7 C 1.531232 0.000000 8 H 2.171043 1.095453 0.000000 9 H 2.181828 1.095765 1.767032 0.000000 10 H 2.174968 1.093526 1.774766 1.776310 0.000000 11 H 1.096906 2.165267 2.485340 3.082513 2.533411 12 H 1.094883 2.168516 2.520538 2.509635 3.079281 13 C 2.521438 3.080784 4.077671 2.798038 3.441952 14 O 3.645313 3.991849 5.065024 3.657007 4.035104 15 H 4.345564 4.579898 5.612175 4.038831 4.712188 16 O 2.920752 3.377441 4.197527 2.842326 4.016067 17 O 2.383735 2.912619 3.884457 3.359977 2.583000 18 H 3.216495 3.699775 4.731227 3.946740 3.338719 11 12 13 14 15 11 H 0.000000 12 H 1.766484 0.000000 13 C 3.447729 2.730521 0.000000 14 O 4.461619 4.043109 1.360959 0.000000 15 H 5.254327 4.583345 1.885617 0.975700 0.000000 16 O 3.949492 2.690459 1.209496 2.253585 2.286505 17 O 2.617408 3.322907 2.445065 2.625375 3.585441 18 H 3.544997 4.049219 2.484381 2.161244 3.118398 16 17 18 16 O 0.000000 17 O 3.570228 0.000000 18 H 3.691963 0.970409 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 -0.125186 0.566065 -0.038889 2 6 0 0.377055 1.722129 -0.929899 3 1 0 1.351517 2.084277 -0.582046 4 1 0 0.477219 1.406829 -1.973555 5 1 0 -0.337255 2.549053 -0.871270 6 6 0 -1.503036 0.068676 -0.505393 7 6 0 -2.088069 -1.058344 0.350315 8 1 0 -3.092029 -1.321690 -0.000013 9 1 0 -1.471168 -1.962062 0.291763 10 1 0 -2.158056 -0.754213 1.398363 11 1 0 -2.174620 0.935801 -0.488896 12 1 0 -1.412114 -0.255380 -1.547262 13 6 0 0.911646 -0.562430 -0.146690 14 8 0 1.831827 -0.496471 0.853872 15 1 0 2.477314 -1.207810 0.682599 16 8 0 0.975942 -1.382900 -1.033016 17 8 0 -0.271628 1.007854 1.306725 18 1 0 0.615597 1.080748 1.693003 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3650185 1.8226718 1.5581930 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 414.3635878046 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= 2.27D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-13362/200967/Gau-10715.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) = -422.233616844 A.U. after 1 cycles NFock= 1 Conv=0.44D-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= 3.90D+01 2.26D+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= 5.40D+00 7.55D-01. 54 vectors produced by pass 2 Test12= 6.06D-15 1.75D-09 XBig12= 6.11D-02 3.14D-02. 54 vectors produced by pass 3 Test12= 6.06D-15 1.75D-09 XBig12= 1.99D-04 2.33D-03. 54 vectors produced by pass 4 Test12= 6.06D-15 1.75D-09 XBig12= 2.61D-07 5.87D-05. 29 vectors produced by pass 5 Test12= 6.06D-15 1.75D-09 XBig12= 2.48D-10 1.68D-06. 3 vectors produced by pass 6 Test12= 6.06D-15 1.75D-09 XBig12= 1.76D-13 5.47D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 302 with 57 vectors. Isotropic polarizability for W= 0.000000 60.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.20998 -19.14833 -19.14748 -10.32510 -10.25858 Alpha occ. eigenvalues -- -10.18646 -10.18345 -10.16768 -1.11633 -1.02777 Alpha occ. eigenvalues -- -1.02183 -0.79648 -0.73403 -0.67190 -0.63405 Alpha occ. eigenvalues -- -0.56925 -0.53956 -0.49236 -0.47149 -0.43886 Alpha occ. eigenvalues -- -0.43613 -0.42992 -0.41417 -0.40427 -0.38297 Alpha occ. eigenvalues -- -0.36681 -0.34837 -0.33998 -0.33704 -0.32833 Alpha occ. eigenvalues -- -0.29381 -0.26120 Alpha virt. eigenvalues -- 0.00040 0.05504 0.09723 0.12359 0.12934 Alpha virt. eigenvalues -- 0.14617 0.15332 0.17472 0.18007 0.18483 Alpha virt. eigenvalues -- 0.20273 0.21571 0.22573 0.23497 0.25612 Alpha virt. eigenvalues -- 0.27724 0.32490 0.38585 0.49827 0.50339 Alpha virt. eigenvalues -- 0.53837 0.55882 0.56958 0.59551 0.62393 Alpha virt. eigenvalues -- 0.63142 0.65085 0.66245 0.69574 0.73136 Alpha virt. eigenvalues -- 0.74224 0.77888 0.79729 0.81107 0.82665 Alpha virt. eigenvalues -- 0.84257 0.87279 0.88184 0.90624 0.91246 Alpha virt. eigenvalues -- 0.91800 0.93375 0.94296 0.96073 0.96744 Alpha virt. eigenvalues -- 0.99580 1.00025 1.02748 1.06533 1.07454 Alpha virt. eigenvalues -- 1.10352 1.16361 1.16633 1.24611 1.32249 Alpha virt. eigenvalues -- 1.34093 1.42397 1.43468 1.45820 1.56580 Alpha virt. eigenvalues -- 1.59280 1.63365 1.65801 1.67376 1.72068 Alpha virt. eigenvalues -- 1.74906 1.77990 1.79676 1.83582 1.86655 Alpha virt. eigenvalues -- 1.88580 1.90436 1.92458 1.95029 1.96624 Alpha virt. eigenvalues -- 1.97505 2.02839 2.04240 2.08649 2.17064 Alpha virt. eigenvalues -- 2.20410 2.22839 2.26695 2.27820 2.31598 Alpha virt. eigenvalues -- 2.35563 2.37979 2.39131 2.43092 2.45512 Alpha virt. eigenvalues -- 2.56539 2.61847 2.63839 2.65052 2.72897 Alpha virt. eigenvalues -- 2.81451 2.83979 2.95321 3.00307 3.11305 Alpha virt. eigenvalues -- 3.76574 3.93317 4.15338 4.25892 4.29106 Alpha virt. eigenvalues -- 4.35324 4.46433 4.72125 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.881722 0.355704 -0.026218 -0.026559 -0.026873 0.375958 2 C 0.355704 5.195790 0.357278 0.348739 0.368567 -0.060248 3 H -0.026218 0.357278 0.571988 -0.026143 -0.028080 0.005296 4 H -0.026559 0.348739 -0.026143 0.557744 -0.024592 -0.000115 5 H -0.026873 0.368567 -0.028080 -0.024592 0.540856 -0.006546 6 C 0.375958 -0.060248 0.005296 -0.000115 -0.006546 5.041917 7 C -0.034340 0.004756 -0.000171 -0.000102 0.000005 0.366177 8 H 0.004437 -0.000100 0.000002 -0.000006 -0.000005 -0.028196 9 H -0.007835 0.000089 0.000003 -0.000008 0.000000 -0.034419 10 H -0.007920 0.000283 -0.000002 -0.000009 0.000003 -0.034778 11 H -0.032387 -0.007236 -0.000010 0.000112 0.004906 0.366670 12 H -0.030901 -0.000338 -0.000067 0.002157 -0.000089 0.363444 13 C 0.291702 -0.049983 -0.005356 0.001113 0.005178 -0.050308 14 O -0.083206 -0.001767 0.002875 0.000133 -0.000084 0.002513 15 H 0.010363 -0.000508 -0.000132 -0.000023 0.000016 -0.000293 16 O -0.069698 0.000424 -0.000130 0.001714 -0.000049 0.000490 17 O 0.214284 -0.050981 -0.000193 0.003580 0.000729 -0.064024 18 H -0.020345 -0.001418 0.003502 -0.000157 -0.000517 0.007778 7 8 9 10 11 12 1 C -0.034340 0.004437 -0.007835 -0.007920 -0.032387 -0.030901 2 C 0.004756 -0.000100 0.000089 0.000283 -0.007236 -0.000338 3 H -0.000171 0.000002 0.000003 -0.000002 -0.000010 -0.000067 4 H -0.000102 -0.000006 -0.000008 -0.000009 0.000112 0.002157 5 H 0.000005 -0.000005 0.000000 0.000003 0.004906 -0.000089 6 C 0.366177 -0.028196 -0.034419 -0.034778 0.366670 0.363444 7 C 5.080038 0.370761 0.375126 0.377996 -0.036597 -0.033108 8 H 0.370761 0.574439 -0.029486 -0.028989 -0.003265 -0.002476 9 H 0.375126 -0.029486 0.562402 -0.029358 0.005014 -0.004280 10 H 0.377996 -0.028989 -0.029358 0.543220 -0.003253 0.004872 11 H -0.036597 -0.003265 0.005014 -0.003253 0.590646 -0.033663 12 H -0.033108 -0.002476 -0.004280 0.004872 -0.033663 0.576618 13 C -0.004167 -0.000090 0.007193 -0.000072 0.006031 -0.006440 14 O 0.000095 0.000000 -0.000361 -0.000015 -0.000067 0.000141 15 H 0.000003 0.000000 0.000038 -0.000001 0.000006 -0.000017 16 O -0.002895 0.000032 0.003704 0.000081 0.000141 0.006678 17 O -0.002209 0.000195 0.000022 0.010721 -0.000594 0.003536 18 H 0.000060 0.000005 -0.000062 -0.000493 -0.000224 -0.000289 13 14 15 16 17 18 1 C 0.291702 -0.083206 0.010363 -0.069698 0.214284 -0.020345 2 C -0.049983 -0.001767 -0.000508 0.000424 -0.050981 -0.001418 3 H -0.005356 0.002875 -0.000132 -0.000130 -0.000193 0.003502 4 H 0.001113 0.000133 -0.000023 0.001714 0.003580 -0.000157 5 H 0.005178 -0.000084 0.000016 -0.000049 0.000729 -0.000517 6 C -0.050308 0.002513 -0.000293 0.000490 -0.064024 0.007778 7 C -0.004167 0.000095 0.000003 -0.002895 -0.002209 0.000060 8 H -0.000090 0.000000 0.000000 0.000032 0.000195 0.000005 9 H 0.007193 -0.000361 0.000038 0.003704 0.000022 -0.000062 10 H -0.000072 -0.000015 -0.000001 0.000081 0.010721 -0.000493 11 H 0.006031 -0.000067 0.000006 0.000141 -0.000594 -0.000224 12 H -0.006440 0.000141 -0.000017 0.006678 0.003536 -0.000289 13 C 4.473324 0.264559 -0.005712 0.534569 -0.028604 -0.013718 14 O 0.264559 8.260507 0.217955 -0.085007 -0.004360 0.018480 15 H -0.005712 0.217955 0.352771 0.010905 -0.000165 -0.000550 16 O 0.534569 -0.085007 0.010905 8.061923 0.001661 0.000205 17 O -0.028604 -0.004360 -0.000165 0.001661 8.327181 0.230490 18 H -0.013718 0.018480 -0.000550 0.000205 0.230490 0.370502 Mulliken charges: 1 1 C 0.232110 2 C -0.459052 3 H 0.145556 4 H 0.162422 5 H 0.166575 6 C -0.251317 7 C -0.461427 8 H 0.142741 9 H 0.152219 10 H 0.167714 11 H 0.143771 12 H 0.154223 13 C 0.580781 14 O -0.592389 15 H 0.415343 16 O -0.464749 17 O -0.641271 18 H 0.406752 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.232110 2 C 0.015500 6 C 0.046677 7 C 0.001247 13 C 0.580781 14 O -0.177046 16 O -0.464749 17 O -0.234519 APT charges: 1 1 C 0.405311 2 C -0.000284 3 H -0.023079 4 H 0.001533 5 H -0.003283 6 C 0.093662 7 C 0.059290 8 H -0.031674 9 H -0.013287 10 H 0.005713 11 H -0.038123 12 H -0.014788 13 C 0.955231 14 O -0.678023 15 H 0.286979 16 O -0.673515 17 O -0.604890 18 H 0.273225 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.405311 2 C -0.025113 6 C 0.040751 7 C 0.020042 13 C 0.955231 14 O -0.391044 16 O -0.673515 17 O -0.331665 Electronic spatial extent (au): = 953.7890 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5175 Y= 0.6427 Z= 0.4075 Tot= 1.6976 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.9447 YY= -48.9268 ZZ= -50.5740 XY= -0.2029 XZ= 4.2565 YZ= -4.0328 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.5371 YY= -1.4449 ZZ= -3.0922 XY= -0.2029 XZ= 4.2565 YZ= -4.0328 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 25.3192 YYY= -0.8832 ZZZ= 7.7391 XYY= 8.2931 XXY= -8.6485 XXZ= 5.2616 XZZ= 5.4105 YZZ= 2.7604 YYZ= 6.7190 XYZ= -2.1322 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -496.0146 YYYY= -391.0609 ZZZZ= -242.0227 XXXY= -38.6975 XXXZ= 15.9120 YYYX= -15.6988 YYYZ= -0.6040 ZZZX= 10.5738 ZZZY= 9.7610 XXYY= -142.5787 XXZZ= -135.0865 YYZZ= -111.0592 XXYZ= -5.1534 YYXZ= 15.0820 ZZXY= 3.3179 N-N= 4.143635878046D+02 E-N=-1.815751979953D+03 KE= 4.184486709758D+02 Exact polarizability: 64.257 -0.713 59.962 3.121 1.438 57.590 Approx polarizability: 82.722 -3.142 82.249 5.574 10.386 89.166 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 --- -11.0117 0.0009 0.0014 0.0014 5.7176 10.3361 Low frequencies --- 45.6716 103.3637 190.2795 Diagonal vibrational polarizability: 19.8179009 60.7820426 22.4121002 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 45.5742 103.3435 190.2779 Red. masses -- 7.9113 2.2181 2.2227 Frc consts -- 0.0097 0.0140 0.0474 IR Inten -- 2.9373 0.4974 0.6615 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.03 0.00 -0.04 -0.01 0.02 0.06 -0.03 2 6 -0.05 -0.04 -0.15 -0.02 0.00 0.04 0.01 0.12 0.05 3 1 -0.05 0.02 -0.20 -0.01 -0.02 0.03 -0.01 0.13 0.11 4 1 -0.07 -0.14 -0.12 -0.04 0.05 0.02 0.06 0.19 0.03 5 1 -0.07 -0.05 -0.20 -0.02 0.00 0.10 -0.02 0.09 0.08 6 6 -0.01 -0.04 0.08 0.03 -0.07 -0.06 0.07 -0.05 -0.07 7 6 0.10 -0.03 0.16 -0.14 0.15 0.12 0.17 -0.01 0.05 8 1 0.08 -0.08 0.26 -0.06 0.04 -0.02 0.32 -0.36 -0.11 9 1 0.12 -0.02 0.14 -0.11 0.14 0.51 0.42 0.13 0.39 10 1 0.19 0.00 0.16 -0.36 0.44 0.02 -0.13 0.20 -0.03 11 1 -0.04 -0.06 0.10 0.05 -0.05 -0.35 -0.01 -0.12 -0.21 12 1 -0.07 -0.07 0.08 0.15 -0.31 0.02 0.17 -0.17 -0.02 13 6 0.00 0.02 -0.02 0.04 0.00 -0.03 -0.03 0.01 -0.01 14 8 -0.27 -0.30 0.24 0.03 0.01 -0.01 -0.04 -0.07 -0.01 15 1 -0.25 -0.28 0.20 0.07 0.05 -0.03 -0.13 -0.16 0.02 16 8 0.19 0.26 -0.23 0.10 0.04 -0.06 -0.14 -0.04 0.02 17 8 0.05 0.13 -0.06 -0.04 -0.09 0.00 -0.04 0.02 -0.02 18 1 0.05 0.02 -0.04 -0.05 -0.03 0.01 -0.06 0.07 0.00 4 5 6 A A A Frequencies -- 231.7345 237.9191 252.6384 Red. masses -- 1.5398 1.5941 1.5225 Frc consts -- 0.0487 0.0532 0.0573 IR Inten -- 0.8961 1.2611 0.4664 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.06 -0.02 -0.01 0.02 -0.03 -0.01 0.01 2 6 0.00 0.07 0.04 0.13 -0.07 0.03 0.13 -0.08 0.02 3 1 0.03 0.00 0.03 -0.08 0.13 0.39 0.37 -0.49 -0.22 4 1 -0.08 0.21 -0.01 0.62 -0.23 0.13 -0.28 0.01 -0.05 5 1 0.03 0.09 0.19 -0.02 -0.16 -0.43 0.46 0.18 0.34 6 6 0.00 -0.01 -0.05 -0.02 -0.01 0.00 -0.04 0.00 0.01 7 6 0.07 0.05 0.07 0.03 0.00 0.06 0.04 -0.03 0.03 8 1 -0.14 0.33 0.48 -0.02 0.05 0.18 0.08 -0.14 0.01 9 1 -0.17 -0.09 -0.27 -0.01 -0.02 -0.02 0.13 0.03 0.07 10 1 0.59 -0.01 0.12 0.17 0.00 0.07 -0.01 0.00 0.02 11 1 0.01 0.00 -0.07 -0.02 -0.01 0.01 -0.05 -0.01 0.04 12 1 -0.03 -0.06 -0.04 -0.03 -0.03 0.01 -0.06 0.01 0.01 13 6 0.00 -0.01 -0.03 -0.02 0.00 0.00 -0.04 0.00 0.00 14 8 -0.05 0.02 0.02 0.02 0.01 -0.05 -0.02 0.05 -0.02 15 1 -0.05 -0.01 0.09 0.05 0.05 -0.10 0.04 0.11 -0.06 16 8 0.03 -0.06 0.02 -0.02 0.05 -0.05 0.00 0.04 -0.03 17 8 -0.05 -0.07 -0.04 -0.10 0.01 0.00 -0.07 0.01 0.00 18 1 -0.06 -0.10 0.00 -0.12 0.11 0.02 -0.08 0.00 0.03 7 8 9 A A A Frequencies -- 284.6101 319.1431 365.3803 Red. masses -- 2.1348 1.2220 3.0753 Frc consts -- 0.1019 0.0733 0.2419 IR Inten -- 5.1793 115.3054 1.0066 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.06 0.00 -0.01 -0.02 -0.02 -0.02 -0.04 2 6 -0.04 -0.01 0.00 -0.01 0.02 0.01 0.09 0.09 0.16 3 1 0.05 -0.08 -0.17 0.00 0.01 0.01 0.04 -0.03 0.43 4 1 -0.25 0.00 -0.02 0.00 0.05 0.01 0.27 0.36 0.09 5 1 0.02 0.03 0.16 -0.01 0.02 0.03 0.12 0.10 0.27 6 6 0.09 -0.10 -0.04 -0.03 0.06 0.03 -0.03 -0.13 0.03 7 6 -0.05 -0.02 -0.03 0.01 0.01 0.01 -0.14 -0.13 0.02 8 1 -0.17 0.27 0.10 0.04 -0.06 -0.04 -0.15 -0.01 -0.03 9 1 -0.28 -0.17 -0.20 0.08 0.06 0.02 -0.23 -0.19 0.02 10 1 0.18 -0.08 0.00 -0.06 -0.01 0.01 -0.16 -0.16 0.03 11 1 0.07 -0.11 -0.24 0.00 0.07 0.14 -0.08 -0.16 -0.06 12 1 0.25 -0.21 0.01 -0.11 0.12 0.01 0.01 -0.19 0.05 13 6 0.03 0.02 0.06 0.02 -0.03 -0.01 -0.02 -0.03 -0.05 14 8 0.11 -0.10 -0.02 -0.01 -0.02 0.00 -0.07 0.04 -0.02 15 1 0.04 -0.14 -0.14 0.00 0.00 -0.02 -0.02 0.08 0.04 16 8 -0.09 0.07 0.00 0.05 -0.04 0.00 0.04 -0.05 -0.03 17 8 -0.07 0.10 0.02 -0.03 -0.06 -0.01 0.13 0.17 -0.08 18 1 -0.07 0.52 -0.05 0.02 0.90 -0.30 0.18 0.16 -0.20 10 11 12 A A A Frequencies -- 380.9042 467.9347 533.1160 Red. masses -- 3.4594 3.5314 3.7224 Frc consts -- 0.2957 0.4556 0.6233 IR Inten -- 14.5878 1.6926 15.0247 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.03 -0.08 -0.08 0.11 0.09 0.07 0.09 2 6 -0.05 0.06 0.05 -0.13 -0.14 0.13 0.02 0.02 -0.05 3 1 -0.06 0.07 0.09 -0.16 -0.06 0.11 0.06 0.09 -0.23 4 1 -0.07 0.22 0.00 -0.14 -0.13 0.13 -0.09 -0.18 0.00 5 1 -0.09 0.01 0.21 -0.20 -0.21 0.15 0.01 0.02 -0.15 6 6 -0.08 0.08 0.06 0.01 0.06 -0.11 0.19 -0.01 0.15 7 6 -0.01 0.01 0.02 0.13 0.11 -0.07 -0.01 -0.02 0.01 8 1 0.05 -0.12 -0.05 0.11 -0.03 0.10 0.00 0.23 -0.21 9 1 0.10 0.09 0.07 0.23 0.18 -0.09 -0.19 -0.13 -0.02 10 1 -0.12 0.01 0.01 0.26 0.18 -0.08 -0.16 -0.15 0.04 11 1 0.00 0.13 0.33 -0.01 0.05 -0.30 0.16 -0.03 0.05 12 1 -0.31 0.24 -0.01 0.24 -0.02 -0.06 0.27 -0.04 0.16 13 6 0.08 -0.07 0.00 -0.09 -0.14 0.01 0.02 -0.03 -0.16 14 8 0.15 -0.14 -0.04 -0.06 0.02 -0.05 -0.14 0.07 -0.09 15 1 0.07 -0.19 -0.13 0.21 0.31 -0.21 -0.24 -0.11 0.33 16 8 0.12 -0.08 0.01 0.09 -0.07 -0.06 0.06 -0.15 -0.08 17 8 -0.18 0.17 -0.10 0.05 0.16 0.07 -0.13 0.06 0.12 18 1 -0.29 -0.41 0.26 0.11 0.10 -0.04 -0.22 0.07 0.32 13 14 15 A A A Frequencies -- 564.6651 618.3591 720.7901 Red. masses -- 3.2059 1.2719 3.3756 Frc consts -- 0.6023 0.2865 1.0333 IR Inten -- 33.1604 88.2087 23.5829 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.16 0.03 0.02 0.02 -0.01 -0.01 0.03 0.03 2 6 0.05 0.09 -0.08 0.03 0.07 -0.05 0.03 0.10 -0.06 3 1 0.11 -0.06 -0.10 0.02 0.11 -0.07 0.06 0.12 -0.14 4 1 0.07 -0.15 -0.01 0.01 0.08 -0.06 0.00 0.00 -0.04 5 1 0.22 0.25 -0.32 -0.01 0.05 -0.04 0.06 0.13 -0.15 6 6 -0.13 0.00 -0.06 0.04 0.00 0.03 -0.15 0.02 -0.08 7 6 -0.03 -0.04 0.01 -0.01 -0.01 0.01 -0.04 -0.03 0.01 8 1 -0.04 -0.13 0.13 0.00 0.06 -0.06 -0.05 -0.25 0.19 9 1 0.05 0.02 -0.08 -0.06 -0.05 0.00 0.12 0.09 -0.04 10 1 0.08 -0.06 0.02 -0.05 -0.05 0.02 0.10 0.00 0.01 11 1 -0.29 -0.12 -0.38 0.02 -0.02 0.01 -0.18 -0.01 -0.23 12 1 0.14 -0.20 0.02 0.04 -0.02 0.04 -0.04 -0.08 -0.04 13 6 -0.05 0.06 -0.01 -0.04 -0.04 0.03 0.13 -0.15 -0.05 14 8 0.02 -0.10 -0.10 -0.04 -0.04 0.03 0.09 0.04 0.15 15 1 -0.20 -0.25 -0.32 0.51 0.60 -0.54 0.37 0.21 0.56 16 8 0.16 -0.06 0.10 0.00 -0.02 0.01 -0.09 -0.07 -0.17 17 8 0.03 0.00 0.15 -0.02 -0.02 0.00 -0.01 0.04 0.12 18 1 0.10 0.01 -0.01 -0.04 -0.05 0.05 0.02 0.06 0.06 16 17 18 A A A Frequencies -- 771.1274 796.1461 885.6172 Red. masses -- 4.1516 1.4025 1.8953 Frc consts -- 1.4545 0.5238 0.8758 IR Inten -- 33.7364 3.4164 6.3940 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.01 -0.03 0.02 -0.01 0.16 -0.09 0.02 2 6 -0.05 -0.12 0.10 -0.03 -0.04 0.03 0.08 -0.01 -0.01 3 1 0.01 -0.27 0.10 -0.02 -0.10 0.08 0.00 0.37 -0.19 4 1 -0.02 -0.29 0.15 0.02 -0.04 0.03 -0.11 0.13 -0.07 5 1 0.11 0.03 -0.07 0.02 0.00 0.00 -0.25 -0.32 0.23 6 6 -0.03 -0.04 -0.06 -0.02 0.08 0.09 -0.07 0.04 -0.07 7 6 -0.01 0.00 -0.02 0.00 0.04 0.02 -0.08 -0.04 0.03 8 1 -0.05 -0.02 0.11 0.09 -0.05 -0.17 -0.05 -0.38 0.21 9 1 -0.02 -0.02 0.14 0.16 0.17 -0.36 0.20 0.16 -0.14 10 1 0.07 0.21 -0.08 -0.09 -0.43 0.15 0.08 -0.15 0.08 11 1 0.00 -0.02 0.21 -0.01 0.09 -0.47 0.12 0.18 -0.19 12 1 -0.17 0.18 -0.14 0.23 -0.39 0.26 -0.07 -0.11 -0.02 13 6 0.26 0.28 -0.25 0.04 0.03 -0.04 0.03 0.06 0.00 14 8 -0.07 -0.08 0.07 0.01 -0.01 0.03 -0.07 0.00 -0.05 15 1 0.31 0.35 -0.29 0.06 0.03 0.01 -0.09 0.00 -0.13 16 8 -0.07 -0.08 0.06 -0.02 -0.01 0.00 0.00 0.02 0.04 17 8 0.00 0.04 0.04 -0.01 -0.02 -0.08 0.00 0.02 0.04 18 1 0.00 0.03 0.03 -0.02 -0.06 -0.03 -0.09 0.09 0.22 19 20 21 A A A Frequencies -- 951.8679 1017.0122 1057.7450 Red. masses -- 2.2239 1.4443 3.4587 Frc consts -- 1.1872 0.8801 2.2799 IR Inten -- 17.1829 12.2389 40.6331 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.15 0.07 -0.03 -0.03 0.05 -0.02 -0.11 0.21 2 6 0.00 0.00 0.15 -0.06 0.01 -0.06 0.06 0.11 -0.01 3 1 0.11 0.18 -0.34 -0.05 -0.26 0.23 0.11 0.19 -0.22 4 1 -0.29 -0.59 0.30 0.18 0.17 -0.08 -0.04 -0.09 0.04 5 1 -0.07 -0.03 -0.21 0.15 0.19 -0.03 0.04 0.12 -0.16 6 6 0.00 0.07 -0.05 0.09 0.07 0.01 -0.11 -0.17 0.18 7 6 -0.05 -0.09 0.03 -0.09 -0.07 0.00 0.01 0.13 -0.18 8 1 -0.09 -0.12 0.17 -0.13 -0.36 0.36 -0.04 -0.10 0.18 9 1 -0.07 -0.11 0.16 0.12 0.06 0.11 0.23 0.27 -0.05 10 1 0.02 0.06 0.00 0.19 0.11 -0.03 0.31 0.40 -0.23 11 1 -0.10 -0.01 -0.04 0.24 0.19 -0.06 -0.14 -0.20 0.11 12 1 0.13 0.15 -0.06 0.41 0.28 -0.02 0.16 -0.09 0.18 13 6 -0.04 -0.04 0.02 0.01 0.00 0.00 0.05 0.02 -0.01 14 8 0.01 0.01 0.00 0.00 0.00 0.00 -0.04 -0.01 -0.03 15 1 0.03 0.02 0.03 0.00 0.00 0.01 0.00 0.01 0.04 16 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 17 8 0.02 -0.04 -0.15 0.00 -0.01 -0.03 0.02 -0.02 -0.13 18 1 -0.05 -0.03 0.00 -0.02 0.00 0.01 -0.08 0.03 0.07 22 23 24 A A A Frequencies -- 1071.3666 1129.7129 1155.5136 Red. masses -- 1.4465 2.2759 2.7435 Frc consts -- 0.9782 1.7113 2.1583 IR Inten -- 23.9004 46.0907 183.5238 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 -0.04 0.19 0.16 -0.10 -0.02 -0.09 0.08 2 6 -0.07 0.07 0.05 -0.09 -0.08 0.00 -0.03 0.03 -0.03 3 1 0.07 -0.22 -0.03 -0.10 -0.35 0.32 0.00 -0.05 0.01 4 1 0.02 -0.31 0.16 0.15 0.08 -0.02 0.08 0.05 -0.02 5 1 0.20 0.32 -0.32 0.10 0.07 0.09 0.11 0.16 -0.09 6 6 0.04 -0.08 -0.04 -0.08 -0.03 0.07 -0.06 0.10 -0.06 7 6 -0.04 0.05 0.02 -0.01 0.01 -0.08 0.07 -0.05 0.05 8 1 0.04 -0.19 -0.03 -0.06 -0.05 0.12 0.05 0.29 -0.16 9 1 0.17 0.20 -0.24 0.04 0.04 0.06 -0.23 -0.26 0.13 10 1 0.01 -0.21 0.10 0.12 0.21 -0.12 -0.21 -0.04 0.03 11 1 0.36 0.17 0.14 -0.28 -0.18 -0.07 -0.21 -0.02 -0.14 12 1 -0.35 -0.10 -0.07 -0.01 -0.13 0.10 0.09 0.04 -0.03 13 6 0.01 -0.04 0.05 0.01 -0.06 0.07 0.19 -0.04 0.10 14 8 -0.03 0.00 -0.04 -0.03 0.00 -0.05 -0.11 -0.05 -0.16 15 1 0.03 0.04 0.04 0.07 0.06 0.07 0.32 0.19 0.54 16 8 0.00 0.02 0.01 0.00 0.02 0.00 -0.02 0.06 0.07 17 8 0.00 0.02 0.02 0.02 -0.02 0.01 0.00 0.00 -0.03 18 1 0.03 -0.02 -0.02 -0.22 0.16 0.52 0.01 -0.03 -0.05 25 26 27 A A A Frequencies -- 1193.5685 1225.5492 1325.0399 Red. masses -- 1.8353 2.4360 1.3388 Frc consts -- 1.5405 2.1557 1.3849 IR Inten -- 51.8577 54.9382 7.3106 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.12 -0.10 -0.01 0.15 0.22 0.02 0.03 0.07 2 6 0.06 -0.05 0.02 0.00 -0.06 -0.07 -0.01 -0.01 -0.02 3 1 -0.01 0.20 -0.06 -0.12 -0.01 0.21 -0.04 -0.01 0.08 4 1 -0.14 0.04 -0.02 0.10 0.29 -0.16 0.03 0.03 -0.02 5 1 -0.16 -0.25 0.15 0.01 -0.06 0.25 0.03 0.02 0.07 6 6 0.07 -0.04 0.07 0.02 -0.10 -0.12 -0.02 0.02 0.01 7 6 -0.06 0.02 -0.04 -0.03 0.08 0.07 0.04 -0.05 -0.05 8 1 -0.06 -0.20 0.14 0.09 -0.10 -0.14 -0.05 0.09 0.08 9 1 0.16 0.17 -0.04 0.07 0.16 -0.29 -0.07 -0.14 0.19 10 1 0.17 0.06 -0.04 -0.11 -0.34 0.19 0.00 0.18 -0.12 11 1 0.06 -0.05 0.08 -0.03 -0.14 0.29 0.43 0.37 -0.14 12 1 0.03 0.03 0.04 -0.18 0.20 -0.22 -0.43 -0.42 0.12 13 6 0.04 -0.02 0.03 -0.03 0.01 -0.02 -0.09 0.03 -0.05 14 8 -0.02 -0.04 -0.07 0.00 -0.02 -0.02 0.03 -0.03 0.00 15 1 0.29 0.14 0.43 0.14 0.07 0.21 0.19 0.07 0.27 16 8 0.00 0.03 0.03 0.01 -0.02 0.00 0.02 0.00 0.02 17 8 -0.04 0.00 0.04 0.02 -0.04 -0.07 -0.01 -0.01 -0.01 18 1 0.21 -0.17 -0.48 -0.07 0.06 0.11 0.03 -0.01 -0.08 28 29 30 A A A Frequencies -- 1359.8529 1388.3388 1415.2658 Red. masses -- 1.6325 1.5875 1.7370 Frc consts -- 1.7786 1.8028 2.0499 IR Inten -- 22.6453 14.1976 56.8758 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.06 0.09 -0.06 0.09 -0.02 0.18 0.00 0.02 2 6 -0.01 -0.03 -0.02 0.02 -0.05 0.02 -0.06 -0.03 0.01 3 1 -0.06 0.05 0.06 -0.04 0.21 -0.08 0.01 0.00 -0.16 4 1 0.05 0.09 -0.05 -0.06 0.18 -0.05 0.26 0.12 0.00 5 1 0.09 0.06 0.07 0.07 0.02 -0.07 0.15 0.15 -0.02 6 6 0.04 0.04 -0.01 -0.10 -0.09 0.02 -0.11 -0.05 0.01 7 6 0.00 -0.01 -0.04 0.04 -0.03 0.03 0.03 0.03 0.01 8 1 -0.05 -0.06 0.13 0.04 0.19 -0.14 0.03 -0.01 0.02 9 1 -0.02 -0.03 0.12 0.01 -0.03 -0.10 -0.09 -0.05 -0.05 10 1 0.01 -0.01 -0.03 -0.06 0.16 -0.04 -0.12 -0.06 0.02 11 1 -0.10 -0.06 -0.02 0.58 0.45 -0.08 0.01 0.04 -0.02 12 1 -0.40 -0.29 0.06 0.25 0.21 -0.05 0.39 0.24 -0.04 13 6 0.14 -0.05 0.08 0.09 -0.04 0.06 -0.06 0.01 -0.03 14 8 -0.04 0.05 0.01 -0.03 0.02 0.00 0.01 0.00 0.01 15 1 -0.34 -0.13 -0.49 -0.13 -0.05 -0.20 0.02 0.01 0.01 16 8 -0.02 -0.02 -0.04 -0.01 -0.01 -0.03 0.01 0.00 0.01 17 8 -0.03 0.00 -0.01 0.02 -0.01 -0.01 -0.07 0.01 0.02 18 1 0.17 -0.18 -0.41 -0.07 0.04 0.16 0.27 -0.24 -0.64 31 32 33 A A A Frequencies -- 1426.4812 1437.3111 1501.6252 Red. masses -- 1.2403 1.2559 1.0824 Frc consts -- 1.4870 1.5287 1.4381 IR Inten -- 3.6328 8.3790 2.0127 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.01 0.03 -0.01 0.02 0.00 0.01 0.00 2 6 -0.03 -0.09 0.08 -0.02 -0.01 0.01 0.01 0.00 0.00 3 1 0.00 0.31 -0.38 0.00 0.03 -0.06 0.00 -0.08 0.10 4 1 0.07 0.55 -0.12 0.08 0.08 -0.01 -0.14 0.06 -0.03 5 1 0.26 0.21 -0.43 0.07 0.06 -0.04 -0.06 -0.05 -0.12 6 6 0.04 0.02 0.00 0.02 0.03 -0.01 -0.03 0.04 -0.06 7 6 -0.01 0.01 -0.02 -0.06 -0.10 0.07 0.00 -0.01 0.01 8 1 -0.02 -0.09 0.09 0.02 0.33 -0.43 -0.01 -0.03 0.02 9 1 -0.03 -0.01 0.09 0.36 0.24 -0.32 -0.02 -0.01 -0.11 10 1 0.01 -0.10 0.02 0.27 0.50 -0.09 -0.06 0.09 -0.03 11 1 -0.10 -0.09 0.05 -0.12 -0.08 -0.02 0.04 0.06 0.66 12 1 -0.11 -0.11 0.03 -0.10 -0.04 0.00 0.41 -0.52 0.16 13 6 -0.02 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.01 14 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.04 0.01 0.06 0.00 0.00 0.01 0.00 0.00 -0.01 16 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 18 1 -0.06 0.05 0.14 0.04 -0.03 -0.10 0.01 -0.01 -0.03 34 35 36 A A A Frequencies -- 1520.1199 1525.6428 1531.1923 Red. masses -- 1.0600 1.0673 1.0410 Frc consts -- 1.4432 1.4636 1.4380 IR Inten -- 8.7550 5.4962 8.0968 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.03 -0.04 0.02 0.00 0.00 0.01 0.01 2 6 -0.03 -0.03 -0.03 -0.04 0.03 0.02 0.00 0.01 0.00 3 1 -0.16 0.46 -0.11 0.28 -0.29 -0.51 0.06 -0.10 -0.07 4 1 0.29 -0.34 0.11 0.60 0.06 0.06 0.08 0.05 0.00 5 1 0.35 0.26 0.51 -0.28 -0.21 0.17 -0.09 -0.07 -0.02 6 6 0.00 0.01 -0.01 0.01 0.00 -0.01 -0.01 0.01 0.01 7 6 -0.01 0.01 0.00 0.00 -0.01 -0.01 -0.02 0.04 0.02 8 1 0.02 -0.04 -0.04 -0.05 0.08 0.09 0.27 -0.43 -0.45 9 1 -0.03 -0.01 0.04 0.08 0.04 0.01 -0.39 -0.24 0.06 10 1 0.08 -0.02 0.01 -0.09 -0.02 -0.01 0.52 0.08 0.03 11 1 0.00 0.00 0.16 0.05 0.03 0.08 0.04 0.05 -0.01 12 1 0.10 -0.12 0.04 0.00 -0.08 0.02 -0.01 -0.04 0.03 13 6 0.00 0.00 0.00 0.02 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 0.00 0.02 -0.01 0.00 -0.01 -0.01 0.00 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 17 8 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 0.03 0.09 -0.03 0.01 0.07 0.00 0.00 -0.01 37 38 39 A A A Frequencies -- 1541.3277 1847.1420 3053.6650 Red. masses -- 1.0540 10.1491 1.0369 Frc consts -- 1.4753 20.4023 5.6970 IR Inten -- 3.1964 204.2553 12.2872 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.02 -0.05 -0.03 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 -0.04 0.02 3 1 0.00 -0.03 0.03 -0.01 0.01 0.00 0.57 0.20 0.21 4 1 -0.04 0.01 -0.01 -0.03 0.04 0.00 0.04 -0.16 -0.49 5 1 -0.02 -0.01 -0.03 0.04 0.03 -0.07 -0.33 0.36 0.03 6 6 -0.03 -0.01 -0.02 0.01 0.01 0.01 -0.01 0.01 -0.01 7 6 -0.04 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.05 0.35 -0.20 0.01 -0.03 0.00 0.01 0.00 0.00 9 1 0.27 0.16 0.59 -0.03 -0.02 0.04 -0.03 0.05 0.00 10 1 0.39 -0.43 0.13 0.03 -0.01 0.01 0.00 -0.01 -0.03 11 1 0.04 0.05 0.08 -0.07 -0.05 -0.07 0.15 -0.19 -0.01 12 1 0.11 -0.02 0.00 -0.04 0.04 0.01 -0.02 0.05 0.14 13 6 0.00 0.00 0.00 -0.09 0.52 0.50 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 -0.04 -0.05 0.00 0.00 0.00 15 1 0.00 0.00 -0.01 0.25 0.11 0.37 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.03 -0.32 -0.33 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 18 1 0.01 -0.01 -0.02 0.02 -0.04 -0.04 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3059.1330 3061.4626 3107.4355 Red. masses -- 1.0366 1.0613 1.0997 Frc consts -- 5.7156 5.8606 6.2563 IR Inten -- 18.8287 27.8730 4.2944 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.01 0.01 3 1 -0.05 -0.02 -0.02 0.19 0.07 0.07 -0.05 -0.02 -0.01 4 1 0.00 0.02 0.05 0.01 -0.04 -0.14 0.01 -0.02 -0.08 5 1 0.03 -0.04 0.00 -0.08 0.09 0.01 0.04 -0.04 0.00 6 6 0.00 0.01 0.00 0.04 -0.04 0.03 0.03 -0.05 -0.07 7 6 -0.02 -0.04 0.02 -0.01 0.00 0.00 -0.02 0.02 0.02 8 1 0.55 0.13 0.20 0.15 0.04 0.06 0.11 0.04 0.04 9 1 -0.37 0.52 0.04 0.00 -0.01 0.00 0.14 -0.20 -0.01 10 1 0.03 -0.14 -0.44 0.00 -0.01 -0.05 0.01 -0.06 -0.22 11 1 0.05 -0.07 0.00 -0.51 0.65 0.03 -0.25 0.31 0.00 12 1 0.00 0.01 0.02 0.05 -0.14 -0.42 -0.07 0.25 0.79 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 43 44 45 A A A Frequencies -- 3120.9659 3124.9888 3142.3179 Red. masses -- 1.1024 1.1016 1.1037 Frc consts -- 6.3267 6.3382 6.4213 IR Inten -- 32.5199 25.2252 6.5498 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 0.00 0.00 -0.07 -0.01 -0.06 0.05 -0.06 -0.05 3 1 -0.04 -0.02 -0.02 0.64 0.24 0.23 -0.04 -0.03 -0.03 4 1 0.00 0.00 0.00 -0.06 0.16 0.51 -0.05 0.17 0.57 5 1 -0.04 0.04 0.00 0.26 -0.32 -0.04 -0.47 0.53 0.03 6 6 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.08 0.03 -0.02 -0.01 0.00 0.00 0.00 0.02 0.03 8 1 0.66 0.18 0.24 0.03 0.01 0.01 -0.11 -0.02 -0.03 9 1 0.35 -0.52 -0.04 0.04 -0.05 0.00 0.07 -0.10 0.00 10 1 -0.02 0.04 0.10 0.00 -0.01 -0.03 0.02 -0.09 -0.31 11 1 0.13 -0.17 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 12 1 0.01 -0.05 -0.15 0.00 0.02 0.04 0.00 0.00 -0.01 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 -- 3145.8841 3688.0444 3748.1007 Red. masses -- 1.1023 1.0643 1.0655 Frc consts -- 6.4275 8.5290 8.8191 IR Inten -- 34.2271 56.7983 32.0794 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 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.02 0.07 0.23 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.16 0.19 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 -0.04 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.23 0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.19 0.27 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.05 0.22 0.76 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.08 0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.02 0.07 0.24 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 -0.04 0.04 0.01 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.67 -0.72 -0.15 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 0.06 0.01 0.03 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.90 -0.08 -0.41 ------------------- - 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 -- 763.098133 990.162472 1158.226993 X 0.993609 0.112870 0.001170 Y -0.111515 0.983183 -0.144620 Z -0.017473 0.143565 0.989487 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11350 0.08747 0.07478 Rotational constants (GHZ): 2.36502 1.82267 1.55819 Zero-point vibrational energy 398613.4 (Joules/Mol) 95.27089 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 65.57 148.69 273.77 333.41 342.31 (Kelvin) 363.49 409.49 459.18 525.70 548.04 673.25 767.03 812.43 889.68 1037.05 1109.48 1145.48 1274.20 1369.52 1463.25 1521.86 1541.46 1625.40 1662.52 1717.28 1763.29 1906.43 1956.52 1997.51 2036.25 2052.39 2067.97 2160.50 2187.11 2195.06 2203.04 2217.62 2657.62 4393.54 4401.40 4404.76 4470.90 4490.37 4496.16 4521.09 4526.22 5306.27 5392.67 Zero-point correction= 0.151824 (Hartree/Particle) Thermal correction to Energy= 0.161203 Thermal correction to Enthalpy= 0.162147 Thermal correction to Gibbs Free Energy= 0.117832 Sum of electronic and zero-point Energies= -422.081793 Sum of electronic and thermal Energies= -422.072414 Sum of electronic and thermal Enthalpies= -422.071470 Sum of electronic and thermal Free Energies= -422.115785 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.156 34.062 93.270 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.213 Rotational 0.889 2.981 28.261 Vibrational 99.379 28.101 24.796 Vibration 1 0.595 1.979 5.001 Vibration 2 0.605 1.947 3.390 Vibration 3 0.634 1.853 2.225 Vibration 4 0.653 1.792 1.865 Vibration 5 0.656 1.783 1.818 Vibration 6 0.664 1.758 1.712 Vibration 7 0.683 1.702 1.506 Vibration 8 0.705 1.637 1.314 Vibration 9 0.739 1.544 1.099 Vibration 10 0.751 1.511 1.036 Vibration 11 0.825 1.321 0.743 Vibration 12 0.888 1.177 0.580 Vibration 13 0.920 1.108 0.515 Vibration 14 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.632951D-54 -54.198630 -124.796957 Total V=0 0.431848D+16 15.635331 36.001681 Vib (Bot) 0.374850D-67 -67.426142 -155.254430 Vib (Bot) 1 0.453783D+01 0.656848 1.512449 Vib (Bot) 2 0.198458D+01 0.297668 0.685405 Vib (Bot) 3 0.105173D+01 0.021902 0.050432 Vib (Bot) 4 0.849284D+00 -0.070947 -0.163361 Vib (Bot) 5 0.824928D+00 -0.083584 -0.192459 Vib (Bot) 6 0.771564D+00 -0.112628 -0.259335 Vib (Bot) 7 0.673874D+00 -0.171422 -0.394713 Vib (Bot) 8 0.589324D+00 -0.229646 -0.528779 Vib (Bot) 9 0.499838D+00 -0.301171 -0.693472 Vib (Bot) 10 0.474374D+00 -0.323879 -0.745758 Vib (Bot) 11 0.361092D+00 -0.442382 -1.018623 Vib (Bot) 12 0.299118D+00 -0.524158 -1.206918 Vib (Bot) 13 0.273995D+00 -0.562257 -1.294645 Vib (Bot) 14 0.236908D+00 -0.625421 -1.440085 Vib (V=0) 0.255752D+03 2.407819 5.544207 Vib (V=0) 1 0.506529D+01 0.704604 1.622412 Vib (V=0) 2 0.254659D+01 0.405959 0.934756 Vib (V=0) 3 0.166453D+01 0.221291 0.509542 Vib (V=0) 4 0.148554D+01 0.171884 0.395777 Vib (V=0) 5 0.146463D+01 0.165727 0.381601 Vib (V=0) 6 0.141941D+01 0.152107 0.350240 Vib (V=0) 7 0.133911D+01 0.126816 0.292005 Vib (V=0) 8 0.127285D+01 0.104778 0.241261 Vib (V=0) 9 0.120699D+01 0.081704 0.188131 Vib (V=0) 10 0.118923D+01 0.075264 0.173302 Vib (V=0) 11 0.111676D+01 0.047958 0.110428 Vib (V=0) 12 0.108264D+01 0.034485 0.079404 Vib (V=0) 13 0.107015D+01 0.029446 0.067801 Vib (V=0) 14 0.105329D+01 0.022546 0.051915 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.504227D+08 7.702626 17.735952 Rotational 0.334878D+06 5.524887 12.721522 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002213 0.000012687 -0.000005438 2 6 -0.000000858 0.000000086 -0.000002324 3 1 0.000004046 0.000002381 -0.000001832 4 1 0.000002782 0.000000599 -0.000001845 5 1 0.000004122 0.000000589 0.000002926 6 6 -0.000013948 0.000001584 0.000004496 7 6 -0.000000518 -0.000000791 0.000001410 8 1 -0.000002406 -0.000002118 0.000004796 9 1 -0.000003043 -0.000001519 0.000001909 10 1 -0.000003181 -0.000000615 0.000001853 11 1 0.000001837 -0.000001245 0.000002845 12 1 -0.000001043 -0.000002259 0.000001134 13 6 0.000006124 -0.000013669 0.000005577 14 8 -0.000005393 0.000003396 -0.000005906 15 1 -0.000000541 0.000002400 -0.000005316 16 8 -0.000003081 0.000004889 -0.000002667 17 8 0.000009614 -0.000000831 -0.000000492 18 1 0.000007702 -0.000005566 -0.000001125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013948 RMS 0.000004631 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013883 RMS 0.000003230 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 --- 0.00138 0.00234 0.00276 0.00404 0.00425 Eigenvalues --- 0.02078 0.03744 0.03968 0.04441 0.04633 Eigenvalues --- 0.04721 0.04806 0.04830 0.05016 0.06476 Eigenvalues --- 0.07107 0.07513 0.10716 0.12567 0.12642 Eigenvalues --- 0.13500 0.14203 0.14449 0.15000 0.16368 Eigenvalues --- 0.16931 0.17290 0.18904 0.20072 0.21920 Eigenvalues --- 0.23302 0.26710 0.28303 0.31212 0.33421 Eigenvalues --- 0.33823 0.33895 0.34160 0.34276 0.34361 Eigenvalues --- 0.34526 0.34853 0.35059 0.37956 0.39976 Eigenvalues --- 0.49567 0.50745 0.89455 Angle between quadratic step and forces= 76.83 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00025231 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91694 0.00000 0.00000 0.00000 0.00000 2.91693 R2 2.90520 0.00001 0.00000 0.00004 0.00004 2.90524 R3 2.90314 0.00000 0.00000 -0.00003 -0.00003 2.90311 R4 2.69065 0.00001 0.00000 0.00002 0.00002 2.69067 R5 2.07158 0.00000 0.00000 0.00001 0.00001 2.07159 R6 2.06894 0.00000 0.00000 -0.00001 -0.00001 2.06893 R7 2.06792 0.00000 0.00000 0.00000 0.00000 2.06792 R8 2.89361 0.00000 0.00000 -0.00001 -0.00001 2.89360 R9 2.07285 0.00000 0.00000 0.00000 0.00000 2.07285 R10 2.06903 0.00000 0.00000 0.00000 0.00000 2.06902 R11 2.07011 0.00000 0.00000 0.00000 0.00000 2.07011 R12 2.07070 0.00000 0.00000 0.00000 0.00000 2.07070 R13 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R14 2.57184 0.00000 0.00000 -0.00003 -0.00003 2.57181 R15 2.28562 0.00001 0.00000 0.00002 0.00002 2.28563 R16 1.84381 0.00000 0.00000 0.00000 0.00000 1.84381 R17 1.83381 0.00001 0.00000 0.00001 0.00001 1.83381 A1 1.93774 -0.00001 0.00000 -0.00004 -0.00004 1.93770 A2 1.86508 0.00000 0.00000 -0.00001 -0.00001 1.86507 A3 1.92475 0.00000 0.00000 0.00001 0.00001 1.92475 A4 1.92402 0.00000 0.00000 0.00001 0.00001 1.92403 A5 1.87023 0.00001 0.00000 0.00001 0.00001 1.87024 A6 1.94298 0.00000 0.00000 0.00003 0.00003 1.94301 A7 1.93209 0.00000 0.00000 0.00000 0.00000 1.93209 A8 1.94371 0.00000 0.00000 -0.00003 -0.00003 1.94368 A9 1.89932 0.00000 0.00000 0.00003 0.00003 1.89935 A10 1.89262 0.00000 0.00000 -0.00001 -0.00001 1.89261 A11 1.88979 0.00000 0.00000 -0.00001 -0.00001 1.88978 A12 1.90542 0.00000 0.00000 0.00001 0.00001 1.90543 A13 1.99432 0.00000 0.00000 -0.00001 -0.00001 1.99431 A14 1.86335 0.00000 0.00000 -0.00003 -0.00003 1.86333 A15 1.88608 0.00000 0.00000 0.00001 0.00001 1.88609 A16 1.91720 0.00000 0.00000 0.00002 0.00002 1.91721 A17 1.92374 0.00000 0.00000 -0.00001 -0.00001 1.92374 A18 1.87457 0.00000 0.00000 0.00001 0.00001 1.87459 A19 1.92664 0.00000 0.00000 -0.00001 -0.00001 1.92663 A20 1.94128 0.00000 0.00000 -0.00001 -0.00001 1.94127 A21 1.93408 0.00000 0.00000 0.00001 0.00001 1.93409 A22 1.87613 0.00000 0.00000 0.00000 0.00000 1.87613 A23 1.89094 0.00000 0.00000 0.00000 0.00000 1.89094 A24 1.89296 0.00000 0.00000 0.00001 0.00001 1.89297 A25 1.94887 0.00001 0.00000 0.00006 0.00006 1.94893 A26 2.19641 0.00000 0.00000 -0.00006 -0.00006 2.19636 A27 2.13611 0.00000 0.00000 -0.00001 -0.00001 2.13611 A28 1.85763 0.00000 0.00000 -0.00001 -0.00001 1.85761 A29 1.88122 0.00001 0.00000 0.00006 0.00006 1.88128 D1 3.12431 0.00000 0.00000 0.00003 0.00003 3.12434 D2 -1.05182 0.00000 0.00000 0.00000 0.00000 -1.05182 D3 1.04944 0.00000 0.00000 0.00002 0.00002 1.04946 D4 -1.06016 0.00000 0.00000 0.00001 0.00001 -1.06015 D5 1.04689 0.00000 0.00000 -0.00002 -0.00002 1.04687 D6 -3.13504 0.00000 0.00000 0.00000 0.00000 -3.13504 D7 1.05409 0.00000 0.00000 0.00005 0.00005 1.05413 D8 -3.12205 0.00000 0.00000 0.00002 0.00002 -3.12204 D9 -1.02079 0.00000 0.00000 0.00003 0.00003 -1.02076 D10 -3.11689 0.00000 0.00000 -0.00024 -0.00024 -3.11713 D11 -0.99369 0.00000 0.00000 -0.00025 -0.00025 -0.99394 D12 1.01809 0.00000 0.00000 -0.00024 -0.00024 1.01786 D13 1.10293 0.00000 0.00000 -0.00021 -0.00021 1.10272 D14 -3.05706 0.00000 0.00000 -0.00022 -0.00022 -3.05728 D15 -1.04527 0.00000 0.00000 -0.00021 -0.00021 -1.04548 D16 -1.01407 0.00000 0.00000 -0.00025 -0.00025 -1.01432 D17 1.10912 0.00000 0.00000 -0.00026 -0.00026 1.10886 D18 3.12091 0.00000 0.00000 -0.00025 -0.00025 3.12066 D19 1.63946 0.00000 0.00000 0.00053 0.00053 1.63998 D20 -1.43880 0.00000 0.00000 0.00049 0.00049 -1.43831 D21 -2.53625 0.00000 0.00000 0.00048 0.00048 -2.53577 D22 0.66868 0.00000 0.00000 0.00044 0.00044 0.66912 D23 -0.46317 0.00001 0.00000 0.00051 0.00051 -0.46266 D24 2.74176 0.00000 0.00000 0.00047 0.00047 2.74223 D25 -1.31054 0.00000 0.00000 0.00026 0.00026 -1.31028 D26 2.86159 0.00000 0.00000 0.00030 0.00030 2.86189 D27 0.75659 0.00000 0.00000 0.00027 0.00027 0.75686 D28 3.08224 0.00000 0.00000 -0.00002 -0.00002 3.08222 D29 -1.11989 0.00000 0.00000 -0.00003 -0.00003 -1.11991 D30 0.98730 0.00000 0.00000 -0.00002 -0.00002 0.98729 D31 0.98894 0.00000 0.00000 0.00001 0.00001 0.98895 D32 3.07000 0.00000 0.00000 0.00000 0.00000 3.07000 D33 -1.10600 0.00000 0.00000 0.00001 0.00001 -1.10599 D34 -1.07327 0.00000 0.00000 -0.00001 -0.00001 -1.07328 D35 1.00779 0.00000 0.00000 -0.00002 -0.00002 1.00777 D36 3.11498 0.00000 0.00000 -0.00001 -0.00001 3.11497 D37 -3.08366 0.00000 0.00000 0.00001 0.00001 -3.08365 D38 -0.00286 0.00000 0.00000 0.00004 0.00004 -0.00282 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001007 0.001800 YES RMS Displacement 0.000252 0.001200 YES Predicted change in Energy=-4.995285D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5436 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5374 -DE/DX = 0.0 ! ! R3 R(1,13) 1.5363 -DE/DX = 0.0 ! ! R4 R(1,17) 1.4238 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0962 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0948 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0943 -DE/DX = 0.0 ! ! R8 R(6,7) 1.5312 -DE/DX = 0.0 ! ! R9 R(6,11) 1.0969 -DE/DX = 0.0 ! ! R10 R(6,12) 1.0949 -DE/DX = 0.0 ! ! R11 R(7,8) 1.0955 -DE/DX = 0.0 ! ! R12 R(7,9) 1.0958 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0935 -DE/DX = 0.0 ! ! R14 R(13,14) 1.361 -DE/DX = 0.0 ! ! R15 R(13,16) 1.2095 -DE/DX = 0.0 ! ! R16 R(14,15) 0.9757 -DE/DX = 0.0 ! ! R17 R(17,18) 0.9704 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.0244 -DE/DX = 0.0 ! ! A2 A(2,1,13) 106.8612 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.2799 -DE/DX = 0.0 ! ! A4 A(6,1,13) 110.2382 -DE/DX = 0.0 ! ! A5 A(6,1,17) 107.1564 -DE/DX = 0.0 ! ! A6 A(13,1,17) 111.3246 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.7006 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.3665 -DE/DX = 0.0 ! ! A9 A(1,2,5) 108.8228 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.4391 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.2768 -DE/DX = 0.0 ! ! A12 A(4,2,5) 109.1726 -DE/DX = 0.0 ! ! A13 A(1,6,7) 114.2662 -DE/DX = 0.0 ! ! A14 A(1,6,11) 106.7624 -DE/DX = 0.0 ! ! A15 A(1,6,12) 108.0642 -DE/DX = 0.0 ! ! A16 A(7,6,11) 109.8472 -DE/DX = 0.0 ! ! A17 A(7,6,12) 110.2222 -DE/DX = 0.0 ! ! A18 A(11,6,12) 107.4051 -DE/DX = 0.0 ! ! A19 A(6,7,8) 110.3882 -DE/DX = 0.0 ! ! A20 A(6,7,9) 111.2271 -DE/DX = 0.0 ! ! A21 A(6,7,10) 110.8147 -DE/DX = 0.0 ! ! A22 A(8,7,9) 107.4943 -DE/DX = 0.0 ! ! A23 A(8,7,10) 108.343 -DE/DX = 0.0 ! ! A24 A(9,7,10) 108.4586 -DE/DX = 0.0 ! ! A25 A(1,13,14) 111.6619 -DE/DX = 0.0 ! ! A26 A(1,13,16) 125.8452 -DE/DX = 0.0 ! ! A27 A(14,13,16) 122.3904 -DE/DX = 0.0 ! ! A28 A(13,14,15) 106.4341 -DE/DX = 0.0 ! ! A29 A(1,17,18) 107.786 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 179.01 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -60.2651 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 60.1283 -DE/DX = 0.0 ! ! D4 D(13,1,2,3) -60.7427 -DE/DX = 0.0 ! ! D5 D(13,1,2,4) 59.9822 -DE/DX = 0.0 ! ! D6 D(13,1,2,5) -179.6244 -DE/DX = 0.0 ! ! D7 D(17,1,2,3) 60.3946 -DE/DX = 0.0 ! ! D8 D(17,1,2,4) -178.8804 -DE/DX = 0.0 ! ! D9 D(17,1,2,5) -58.487 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) -178.5844 -DE/DX = 0.0 ! ! D11 D(2,1,6,11) -56.9345 -DE/DX = 0.0 ! ! D12 D(2,1,6,12) 58.3325 -DE/DX = 0.0 ! ! D13 D(13,1,6,7) 63.1934 -DE/DX = 0.0 ! ! D14 D(13,1,6,11) -175.1567 -DE/DX = 0.0 ! ! D15 D(13,1,6,12) -59.8897 -DE/DX = 0.0 ! ! D16 D(17,1,6,7) -58.1019 -DE/DX = 0.0 ! ! D17 D(17,1,6,11) 63.5481 -DE/DX = 0.0 ! ! D18 D(17,1,6,12) 178.815 -DE/DX = 0.0 ! ! D19 D(2,1,13,14) 93.9339 -DE/DX = 0.0 ! ! D20 D(2,1,13,16) -82.4373 -DE/DX = 0.0 ! ! D21 D(6,1,13,14) -145.3163 -DE/DX = 0.0 ! ! D22 D(6,1,13,16) 38.3126 -DE/DX = 0.0 ! ! D23 D(17,1,13,14) -26.5378 -DE/DX = 0.0 ! ! D24 D(17,1,13,16) 157.0911 -DE/DX = 0.0 ! ! D25 D(2,1,17,18) -75.0881 -DE/DX = 0.0 ! ! D26 D(6,1,17,18) 163.9571 -DE/DX = 0.0 ! ! D27 D(13,1,17,18) 43.3493 -DE/DX = 0.0 ! ! D28 D(1,6,7,8) 176.5995 -DE/DX = 0.0 ! ! D29 D(1,6,7,9) -64.1648 -DE/DX = 0.0 ! ! D30 D(1,6,7,10) 56.5684 -DE/DX = 0.0 ! ! D31 D(11,6,7,8) 56.6622 -DE/DX = 0.0 ! ! D32 D(11,6,7,9) 175.8979 -DE/DX = 0.0 ! ! D33 D(11,6,7,10) -63.3689 -DE/DX = 0.0 ! ! D34 D(12,6,7,8) -61.4936 -DE/DX = 0.0 ! ! D35 D(12,6,7,9) 57.7421 -DE/DX = 0.0 ! ! D36 D(12,6,7,10) 178.4753 -DE/DX = 0.0 ! ! D37 D(1,13,14,15) -176.6804 -DE/DX = 0.0 ! ! D38 D(16,13,14,15) -0.1638 -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 1B H-bond\\0,1\C,-0.0014867016,0.032356325,-0.0547598906\C,0. 051201493,0.0110430114,1.4877691348\H,1.0873971647,0.0685048326,1.8409 35606\H,-0.5080877889,0.84836451,1.9175973413\H,-0.3807120724,-0.92962 79799,1.8428293234\C,-1.4501247984,-0.0726599876,-0.5586584405\C,-1.58 60324189,-0.0927415667,-2.0837152844\H,-2.6341028758,-0.2292466757,-2. 3716951421\H,-1.2432492118,0.8498358336,-2.5250194273\H,-1.0013417177, -0.9098977281,-2.5152143766\H,-1.866162911,-0.9951907851,-0.1355127492 \H,-2.0170512189,0.7648330535,-0.1391711185\C,0.6221789212,1.362670893 1,-0.5035862282\O,1.9480341337,1.2281043174,-0.7796463389\H,2.27547332 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