Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/269104/Gau-91250.inp" -scrdir="/scratch/webmo-1704971/269104/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 91252. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 8-Jul-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=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; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=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; 1/18=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; ----------------------------------- C4H8O3 trans-2-butene molozonide C1 ----------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 O 2 B2 1 A1 O 3 B3 2 A2 1 D1 0 C 1 B4 2 A3 3 D2 0 H 5 B5 1 A4 2 D3 0 C 5 B6 1 A5 2 D4 0 H 7 B7 5 A6 1 D5 0 H 7 B8 5 A7 1 D6 0 H 7 B9 5 A8 1 D7 0 C 1 B10 2 A9 3 D8 0 H 11 B11 1 A10 2 D9 0 H 11 B12 1 A11 2 D10 0 H 11 B13 1 A12 2 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.42493 B2 1.54432 B3 1.45688 B4 1.52738 B5 1.10332 B6 1.5111 B7 1.092 B8 1.09247 B9 1.08814 B10 1.52126 B11 1.09292 B12 1.09285 B13 1.09082 B14 1.09838 A1 105.56166 A2 102.50184 A3 103.38755 A4 110.51392 A5 116.02857 A6 109.7501 A7 110.67811 A8 110.85229 A9 108.22383 A10 110.19139 A11 109.81446 A12 111.15009 A13 109.71251 D1 10.61585 D2 20.05485 D3 71.40898 D4 -159.23415 D5 -66.45499 D6 53.46645 D7 174.31306 D8 143.9924 D9 56.86954 D10 175.4384 D11 -63.27288 D12 -95.13298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4249 estimate D2E/DX2 ! ! R2 R(1,5) 1.5274 estimate D2E/DX2 ! ! R3 R(1,11) 1.5213 estimate D2E/DX2 ! ! R4 R(1,15) 1.0984 estimate D2E/DX2 ! ! R5 R(2,3) 1.5443 estimate D2E/DX2 ! ! R6 R(3,4) 1.4569 estimate D2E/DX2 ! ! R7 R(4,5) 1.4338 estimate D2E/DX2 ! ! R8 R(5,6) 1.1033 estimate D2E/DX2 ! ! R9 R(5,7) 1.5111 estimate D2E/DX2 ! ! R10 R(7,8) 1.092 estimate D2E/DX2 ! ! R11 R(7,9) 1.0925 estimate D2E/DX2 ! ! R12 R(7,10) 1.0881 estimate D2E/DX2 ! ! R13 R(11,12) 1.0929 estimate D2E/DX2 ! ! R14 R(11,13) 1.0928 estimate D2E/DX2 ! ! R15 R(11,14) 1.0908 estimate D2E/DX2 ! ! A1 A(2,1,5) 103.3875 estimate D2E/DX2 ! ! A2 A(2,1,11) 108.2238 estimate D2E/DX2 ! ! A3 A(2,1,15) 109.7125 estimate D2E/DX2 ! ! A4 A(5,1,11) 116.3254 estimate D2E/DX2 ! ! A5 A(5,1,15) 108.1594 estimate D2E/DX2 ! ! A6 A(11,1,15) 110.6938 estimate D2E/DX2 ! ! A7 A(1,2,3) 105.5617 estimate D2E/DX2 ! ! A8 A(2,3,4) 102.5018 estimate D2E/DX2 ! ! A9 A(3,4,5) 102.4209 estimate D2E/DX2 ! ! A10 A(1,5,4) 99.2912 estimate D2E/DX2 ! ! A11 A(1,5,6) 110.5139 estimate D2E/DX2 ! ! A12 A(1,5,7) 116.0286 estimate D2E/DX2 ! ! A13 A(4,5,6) 110.1877 estimate D2E/DX2 ! ! A14 A(4,5,7) 107.5965 estimate D2E/DX2 ! ! A15 A(6,5,7) 112.3286 estimate D2E/DX2 ! ! A16 A(5,7,8) 109.7501 estimate D2E/DX2 ! ! A17 A(5,7,9) 110.6781 estimate D2E/DX2 ! ! A18 A(5,7,10) 110.8523 estimate D2E/DX2 ! ! A19 A(8,7,9) 108.6569 estimate D2E/DX2 ! ! A20 A(8,7,10) 108.0128 estimate D2E/DX2 ! ! A21 A(9,7,10) 108.8199 estimate D2E/DX2 ! ! A22 A(1,11,12) 110.1914 estimate D2E/DX2 ! ! A23 A(1,11,13) 109.8145 estimate D2E/DX2 ! ! A24 A(1,11,14) 111.1501 estimate D2E/DX2 ! ! A25 A(12,11,13) 107.7734 estimate D2E/DX2 ! ! A26 A(12,11,14) 108.3613 estimate D2E/DX2 ! ! A27 A(13,11,14) 109.4743 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 20.0548 estimate D2E/DX2 ! ! D2 D(11,1,2,3) 143.9924 estimate D2E/DX2 ! ! D3 D(15,1,2,3) -95.133 estimate D2E/DX2 ! ! D4 D(2,1,5,4) -44.3491 estimate D2E/DX2 ! ! D5 D(2,1,5,6) 71.409 estimate D2E/DX2 ! ! D6 D(2,1,5,7) -159.2341 estimate D2E/DX2 ! ! D7 D(11,1,5,4) -162.8011 estimate D2E/DX2 ! ! D8 D(11,1,5,6) -47.043 estimate D2E/DX2 ! ! D9 D(11,1,5,7) 82.3139 estimate D2E/DX2 ! ! D10 D(15,1,5,4) 71.9439 estimate D2E/DX2 ! ! D11 D(15,1,5,6) -172.298 estimate D2E/DX2 ! ! D12 D(15,1,5,7) -42.9411 estimate D2E/DX2 ! ! D13 D(2,1,11,12) 56.8695 estimate D2E/DX2 ! ! D14 D(2,1,11,13) 175.4384 estimate D2E/DX2 ! ! D15 D(2,1,11,14) -63.2729 estimate D2E/DX2 ! ! D16 D(5,1,11,12) 172.6468 estimate D2E/DX2 ! ! D17 D(5,1,11,13) -68.7844 estimate D2E/DX2 ! ! D18 D(5,1,11,14) 52.5043 estimate D2E/DX2 ! ! D19 D(15,1,11,12) -63.3937 estimate D2E/DX2 ! ! D20 D(15,1,11,13) 55.1751 estimate D2E/DX2 ! ! D21 D(15,1,11,14) 176.4639 estimate D2E/DX2 ! ! D22 D(1,2,3,4) 10.6159 estimate D2E/DX2 ! ! D23 D(2,3,4,5) -39.2246 estimate D2E/DX2 ! ! D24 D(3,4,5,1) 51.4115 estimate D2E/DX2 ! ! D25 D(3,4,5,6) -64.596 estimate D2E/DX2 ! ! D26 D(3,4,5,7) 172.6341 estimate D2E/DX2 ! ! D27 D(1,5,7,8) -66.455 estimate D2E/DX2 ! ! D28 D(1,5,7,9) 53.4664 estimate D2E/DX2 ! ! D29 D(1,5,7,10) 174.3131 estimate D2E/DX2 ! ! D30 D(4,5,7,8) -176.5376 estimate D2E/DX2 ! ! D31 D(4,5,7,9) -56.6162 estimate D2E/DX2 ! ! D32 D(4,5,7,10) 64.2304 estimate D2E/DX2 ! ! D33 D(6,5,7,8) 62.02 estimate D2E/DX2 ! ! D34 D(6,5,7,9) -178.0586 estimate D2E/DX2 ! ! D35 D(6,5,7,10) -57.2119 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 87 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.424935 3 8 0 1.487705 0.000000 1.839236 4 8 0 2.166565 0.262028 0.577094 5 6 0 1.395775 -0.509534 -0.353643 6 1 0 1.484890 -1.584725 -0.122671 7 6 0 1.890689 -0.177709 -1.742303 8 1 0 1.284914 -0.701275 -2.484850 9 1 0 1.822234 0.896370 -1.929830 10 1 0 2.924842 -0.491155 -1.870121 11 6 0 -1.168882 -0.849479 -0.475744 12 1 0 -2.105555 -0.468322 -0.061211 13 1 0 -1.242317 -0.801766 -1.565078 14 1 0 -1.052858 -1.888416 -0.164237 15 1 0 -0.092511 1.029868 -0.370486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424935 0.000000 3 O 2.365599 1.544317 0.000000 4 O 2.257366 2.341260 1.456884 0.000000 5 C 1.527375 2.317574 2.253175 1.433771 0.000000 6 H 2.175155 2.666709 2.521992 2.089223 1.103325 7 C 2.577189 3.692923 3.608518 2.376779 1.511100 8 H 2.883967 4.174830 4.385274 3.328778 2.142684 9 H 2.801475 3.921538 3.888605 2.608759 2.154716 10 H 3.506178 4.433207 4.008233 2.670418 2.153622 11 C 1.521260 2.387568 3.624666 3.670031 2.589968 12 H 2.157878 2.619412 4.091766 4.380852 3.513763 13 H 2.153056 3.335619 4.436801 4.164257 2.917619 14 H 2.168317 2.683299 3.746263 3.941912 2.816557 15 H 1.098383 2.071888 2.905268 2.567277 2.141270 6 7 8 9 10 6 H 0.000000 7 C 2.183478 0.000000 8 H 2.529893 1.091998 0.000000 9 H 3.087953 1.092473 1.774606 0.000000 10 H 2.514545 1.088144 1.763917 1.773283 0.000000 11 C 2.776284 3.378820 3.174837 3.756213 4.339500 12 H 3.760509 4.345169 4.174156 4.558690 5.345799 13 H 3.182958 3.199466 2.691278 3.522525 4.189838 14 H 2.556192 3.752503 3.501389 4.374758 4.548018 15 H 3.063610 2.696888 3.060178 2.472979 3.696868 11 12 13 14 15 11 C 0.000000 12 H 1.092920 0.000000 13 H 1.092849 1.765780 0.000000 14 H 1.090820 1.770721 1.782991 0.000000 15 H 2.168318 2.528354 2.470625 3.079154 0.000000 Stoichiometry C4H8O3 Framework group C1[X(C4H8O3)] Deg. of freedom 39 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 -0.698705 -0.280200 -0.363247 2 8 0 -1.103480 1.070016 -0.154652 3 8 0 0.189333 1.841746 0.188831 4 8 0 1.228923 0.869316 -0.121246 5 6 0 0.652314 -0.357814 0.344988 6 1 0 0.517618 -0.323535 1.439523 7 6 0 1.563412 -1.483550 -0.086339 8 1 0 1.125221 -2.442488 0.198065 9 1 0 1.705197 -1.471611 -1.169506 10 1 0 2.535436 -1.401536 0.395846 11 6 0 -1.793124 -1.192673 0.169552 12 1 0 -2.744500 -0.965109 -0.317862 13 1 0 -1.546490 -2.234403 -0.050196 14 1 0 -1.920006 -1.068236 1.245797 15 1 0 -0.534071 -0.456280 -1.434852 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1780269 3.1525836 1.7116724 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 251 symmetry adapted cartesian basis functions of A symmetry. There are 237 symmetry adapted basis functions of A symmetry. 237 basis functions, 358 primitive gaussians, 251 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 335.3320506235 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 237 RedAO= T EigKep= 4.29D-05 NBF= 237 NBsUse= 237 1.00D-06 EigRej= -1.00D+00 NBFU= 237 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. SCF Done: E(RB3LYP) = -382.855614216 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0040 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.23740 -19.20593 -19.18739 -10.25164 -10.24534 Alpha occ. eigenvalues -- -10.19004 -10.18623 -1.16473 -1.02044 -0.90828 Alpha occ. eigenvalues -- -0.77113 -0.75443 -0.65943 -0.61336 -0.55257 Alpha occ. eigenvalues -- -0.50615 -0.47964 -0.46431 -0.44675 -0.43132 Alpha occ. eigenvalues -- -0.41513 -0.40553 -0.39428 -0.38595 -0.37184 Alpha occ. eigenvalues -- -0.36418 -0.30361 -0.25720 Alpha virt. eigenvalues -- -0.04778 -0.01043 0.00397 0.01647 0.01992 Alpha virt. eigenvalues -- 0.03486 0.04669 0.05872 0.06018 0.06229 Alpha virt. eigenvalues -- 0.06595 0.08293 0.08876 0.09055 0.11540 Alpha virt. eigenvalues -- 0.11996 0.13087 0.14527 0.15214 0.16553 Alpha virt. eigenvalues -- 0.17205 0.17914 0.19626 0.19880 0.20787 Alpha virt. eigenvalues -- 0.21113 0.22304 0.22526 0.23592 0.24504 Alpha virt. eigenvalues -- 0.25477 0.26357 0.27789 0.27915 0.28848 Alpha virt. eigenvalues -- 0.31049 0.31603 0.32049 0.34222 0.35491 Alpha virt. eigenvalues -- 0.36634 0.38412 0.40362 0.40835 0.41718 Alpha virt. eigenvalues -- 0.44096 0.46044 0.47617 0.49841 0.51742 Alpha virt. eigenvalues -- 0.53376 0.55254 0.56886 0.57469 0.57918 Alpha virt. eigenvalues -- 0.59120 0.61733 0.63710 0.64897 0.65948 Alpha virt. eigenvalues -- 0.69003 0.70343 0.71101 0.73073 0.74129 Alpha virt. eigenvalues -- 0.79587 0.81575 0.86044 0.89568 0.92109 Alpha virt. eigenvalues -- 0.94023 0.97427 0.97964 1.00549 1.01486 Alpha virt. eigenvalues -- 1.04511 1.05161 1.06782 1.08440 1.11016 Alpha virt. eigenvalues -- 1.11893 1.13105 1.14741 1.16980 1.18334 Alpha virt. eigenvalues -- 1.19776 1.21350 1.24006 1.25426 1.27015 Alpha virt. eigenvalues -- 1.28211 1.30938 1.34432 1.38041 1.43317 Alpha virt. eigenvalues -- 1.44452 1.44713 1.46119 1.51129 1.52474 Alpha virt. eigenvalues -- 1.53650 1.60122 1.62222 1.65008 1.66960 Alpha virt. eigenvalues -- 1.71805 1.76584 1.78498 1.80648 1.82258 Alpha virt. eigenvalues -- 1.83718 1.88008 1.92616 1.95703 1.97352 Alpha virt. eigenvalues -- 2.01867 2.04979 2.09400 2.13171 2.18033 Alpha virt. eigenvalues -- 2.20068 2.21463 2.22302 2.23430 2.28846 Alpha virt. eigenvalues -- 2.31439 2.32472 2.33802 2.36835 2.38353 Alpha virt. eigenvalues -- 2.40527 2.41442 2.44909 2.46608 2.50328 Alpha virt. eigenvalues -- 2.52698 2.63566 2.66167 2.67387 2.69543 Alpha virt. eigenvalues -- 2.70413 2.72192 2.79234 2.81817 2.83656 Alpha virt. eigenvalues -- 2.90673 3.03188 3.14945 3.20429 3.22726 Alpha virt. eigenvalues -- 3.25105 3.30576 3.31274 3.33684 3.38261 Alpha virt. eigenvalues -- 3.40408 3.43419 3.43876 3.50391 3.54124 Alpha virt. eigenvalues -- 3.57472 3.58052 3.60878 3.64446 3.66048 Alpha virt. eigenvalues -- 3.67982 3.77263 3.80379 3.85950 3.99737 Alpha virt. eigenvalues -- 4.02455 4.20759 4.21524 4.22675 4.24584 Alpha virt. eigenvalues -- 4.31284 4.45423 4.55289 4.85689 4.93881 Alpha virt. eigenvalues -- 4.99272 5.05220 5.06804 5.32694 5.44409 Alpha virt. eigenvalues -- 5.52156 5.68767 6.69655 6.76376 6.89247 Alpha virt. eigenvalues -- 6.91154 6.95428 6.97735 6.99879 7.03451 Alpha virt. eigenvalues -- 7.08541 7.11872 7.12323 7.29941 7.33295 Alpha virt. eigenvalues -- 7.43716 7.54319 23.85591 23.90629 23.99119 Alpha virt. eigenvalues -- 24.01803 49.84944 49.92872 49.97546 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.514811 0.317616 -0.039683 -0.116783 -0.343931 -0.034252 2 O 0.317616 8.082289 0.061939 -0.039015 -0.068292 -0.003474 3 O -0.039683 0.061939 7.807043 0.143059 -0.022137 0.008039 4 O -0.116783 -0.039015 0.143059 7.970130 0.322673 -0.039288 5 C -0.343931 -0.068292 -0.022137 0.322673 5.605516 0.435627 6 H -0.034252 -0.003474 0.008039 -0.039288 0.435627 0.581778 7 C -0.065135 0.001110 0.017805 -0.069188 0.155182 -0.045356 8 H -0.000512 -0.000575 -0.000172 0.006830 -0.033912 -0.004650 9 H 0.001502 -0.000632 0.000799 -0.004128 -0.030161 0.006275 10 H 0.013784 0.000168 -0.001382 -0.002183 -0.038632 -0.006490 11 C 0.174228 -0.083492 0.010625 0.022659 -0.077631 -0.008024 12 H -0.038614 -0.004751 -0.000496 -0.000327 0.026617 -0.000625 13 H -0.035637 0.008137 -0.000586 -0.000388 -0.010637 0.000550 14 H -0.031936 -0.001752 0.000214 -0.000029 -0.004440 0.003747 15 H 0.474498 -0.049789 0.003393 -0.005729 -0.066309 0.006912 7 8 9 10 11 12 1 C -0.065135 -0.000512 0.001502 0.013784 0.174228 -0.038614 2 O 0.001110 -0.000575 -0.000632 0.000168 -0.083492 -0.004751 3 O 0.017805 -0.000172 0.000799 -0.001382 0.010625 -0.000496 4 O -0.069188 0.006830 -0.004128 -0.002183 0.022659 -0.000327 5 C 0.155182 -0.033912 -0.030161 -0.038632 -0.077631 0.026617 6 H -0.045356 -0.004650 0.006275 -0.006490 -0.008024 -0.000625 7 C 5.310333 0.401731 0.404769 0.409143 -0.020266 -0.001800 8 H 0.401731 0.554297 -0.028512 -0.025074 -0.002078 0.000004 9 H 0.404769 -0.028512 0.534969 -0.025350 -0.003748 -0.000064 10 H 0.409143 -0.025074 -0.025350 0.535256 -0.000781 0.000013 11 C -0.020266 -0.002078 -0.003748 -0.000781 5.298220 0.398309 12 H -0.001800 0.000004 -0.000064 0.000013 0.398309 0.540299 13 H 0.001255 0.000897 0.000098 -0.000019 0.408591 -0.026806 14 H -0.003636 -0.000011 0.000079 -0.000047 0.410570 -0.024793 15 H 0.006276 -0.000537 0.004297 -0.000458 -0.068243 -0.006742 13 14 15 1 C -0.035637 -0.031936 0.474498 2 O 0.008137 -0.001752 -0.049789 3 O -0.000586 0.000214 0.003393 4 O -0.000388 -0.000029 -0.005729 5 C -0.010637 -0.004440 -0.066309 6 H 0.000550 0.003747 0.006912 7 C 0.001255 -0.003636 0.006276 8 H 0.000897 -0.000011 -0.000537 9 H 0.000098 0.000079 0.004297 10 H -0.000019 -0.000047 -0.000458 11 C 0.408591 0.410570 -0.068243 12 H -0.026806 -0.024793 -0.006742 13 H 0.560996 -0.030165 -0.003236 14 H -0.030165 0.541028 0.006668 15 H -0.003236 0.006668 0.616705 Mulliken charges: 1 1 C 0.210046 2 O -0.219487 3 O 0.011540 4 O -0.188294 5 C 0.150468 6 H 0.099230 7 C -0.502223 8 H 0.132274 9 H 0.139806 10 H 0.142052 11 C -0.458939 12 H 0.139774 13 H 0.126953 14 H 0.134504 15 H 0.082294 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.292341 2 O -0.219487 3 O 0.011540 4 O -0.188294 5 C 0.249698 7 C -0.088090 11 C -0.057708 Electronic spatial extent (au): = 734.4059 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0126 Y= -4.0197 Z= 0.2858 Tot= 4.0298 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3839 YY= -44.9543 ZZ= -41.7579 XY= -0.0653 XZ= 0.6824 YZ= 0.2911 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6481 YY= -1.9223 ZZ= 1.2741 XY= -0.0653 XZ= 0.6824 YZ= 0.2911 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.4601 YYY= 5.7078 ZZZ= -0.0065 XYY= 1.6185 XXY= -2.4321 XXZ= 0.3796 XZZ= 0.6382 YZZ= 2.7828 YYZ= 0.3572 XYZ= -0.1246 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -433.8752 YYYY= -410.6243 ZZZZ= -82.0347 XXXY= -1.1768 XXXZ= 6.2671 YYYX= 1.3939 YYYZ= 0.9998 ZZZX= -1.0254 ZZZY= 0.7630 XXYY= -146.8809 XXZZ= -87.8984 YYZZ= -86.1973 XXYZ= 0.7710 YYXZ= 0.0689 ZZXY= -0.0257 N-N= 3.353320506235D+02 E-N=-1.568073852508D+03 KE= 3.813236495967D+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 -0.002728727 -0.002916588 0.000658568 2 8 0.012388313 0.001725034 0.007093513 3 8 -0.009641916 0.004141361 -0.026987801 4 8 -0.003983566 -0.009481075 0.016816189 5 6 0.003316136 0.002068590 0.002722747 6 1 0.000147062 0.005294743 -0.000130843 7 6 -0.002099562 0.001022510 -0.001664618 8 1 0.000115280 0.000023799 -0.000081040 9 1 0.000313056 -0.000776835 -0.000133223 10 1 0.001343487 -0.000424168 0.000103463 11 6 -0.000655378 0.000865619 0.001080575 12 1 0.001169779 -0.000570850 -0.000706153 13 1 0.000118634 -0.000326341 0.000166545 14 1 0.000219489 -0.000086623 -0.000087740 15 1 -0.000022089 -0.000559177 0.001149819 ------------------------------------------------------------------- Cartesian Forces: Max 0.026987801 RMS 0.005808540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017948258 RMS 0.003165680 Search for a local minimum. Step number 1 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00485 0.00619 0.00840 0.01662 0.03872 Eigenvalues --- 0.04170 0.04632 0.05278 0.05621 0.05727 Eigenvalues --- 0.05805 0.05864 0.07972 0.08944 0.13070 Eigenvalues --- 0.15958 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.19063 0.21598 0.26915 Eigenvalues --- 0.28914 0.30246 0.31240 0.33317 0.33862 Eigenvalues --- 0.34477 0.34486 0.34528 0.34583 0.34718 Eigenvalues --- 0.35028 0.35370 0.38402 0.40729 RFO step: Lambda=-3.26895093D-03 EMin= 4.84715851D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02638860 RMS(Int)= 0.00074110 Iteration 2 RMS(Cart)= 0.00062843 RMS(Int)= 0.00026613 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00026613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69274 -0.00166 0.00000 -0.00390 -0.00408 2.68866 R2 2.88632 0.00121 0.00000 0.00809 0.00767 2.89399 R3 2.87477 -0.00073 0.00000 -0.00239 -0.00239 2.87238 R4 2.07564 -0.00091 0.00000 -0.00266 -0.00266 2.07298 R5 2.91834 -0.01438 0.00000 -0.05449 -0.05406 2.86428 R6 2.75311 -0.01795 0.00000 -0.04891 -0.04846 2.70465 R7 2.70943 -0.00419 0.00000 -0.00929 -0.00957 2.69987 R8 2.08498 -0.00518 0.00000 -0.01538 -0.01538 2.06960 R9 2.85557 0.00149 0.00000 0.00472 0.00472 2.86028 R10 2.06358 -0.00002 0.00000 -0.00006 -0.00006 2.06352 R11 2.06447 -0.00076 0.00000 -0.00218 -0.00218 2.06229 R12 2.05629 0.00139 0.00000 0.00392 0.00392 2.06022 R13 2.06532 -0.00147 0.00000 -0.00422 -0.00422 2.06110 R14 2.06518 -0.00019 0.00000 -0.00054 -0.00054 2.06464 R15 2.06135 0.00008 0.00000 0.00023 0.00023 2.06158 A1 1.80445 -0.00135 0.00000 0.00775 0.00700 1.81146 A2 1.88886 0.00118 0.00000 0.00182 0.00237 1.89123 A3 1.91484 -0.00051 0.00000 -0.01248 -0.01251 1.90233 A4 2.03026 0.00002 0.00000 -0.00243 -0.00224 2.02802 A5 1.88774 0.00020 0.00000 -0.00154 -0.00137 1.88636 A6 1.93197 0.00030 0.00000 0.00587 0.00572 1.93769 A7 1.84240 -0.00437 0.00000 -0.00825 -0.00888 1.83352 A8 1.78899 0.01055 0.00000 0.04742 0.04770 1.83670 A9 1.78758 -0.00257 0.00000 -0.00208 -0.00283 1.78475 A10 1.73296 -0.00005 0.00000 0.02356 0.02261 1.75557 A11 1.92883 -0.00142 0.00000 -0.01205 -0.01189 1.91694 A12 2.02508 0.00128 0.00000 0.00391 0.00395 2.02903 A13 1.92314 -0.00137 0.00000 -0.02415 -0.02406 1.89907 A14 1.87791 0.00126 0.00000 0.01261 0.01294 1.89085 A15 1.96050 0.00022 0.00000 -0.00225 -0.00238 1.95812 A16 1.91550 0.00021 0.00000 0.00169 0.00168 1.91718 A17 1.93170 0.00056 0.00000 0.00375 0.00375 1.93545 A18 1.93474 -0.00055 0.00000 -0.00412 -0.00412 1.93062 A19 1.89642 -0.00020 0.00000 0.00026 0.00025 1.89667 A20 1.88518 0.00008 0.00000 -0.00022 -0.00022 1.88496 A21 1.89927 -0.00010 0.00000 -0.00140 -0.00140 1.89787 A22 1.92320 0.00032 0.00000 0.00291 0.00291 1.92611 A23 1.91662 0.00012 0.00000 0.00036 0.00036 1.91699 A24 1.93994 -0.00030 0.00000 -0.00242 -0.00242 1.93751 A25 1.88100 -0.00008 0.00000 0.00068 0.00067 1.88167 A26 1.89126 0.00007 0.00000 0.00109 0.00109 1.89235 A27 1.91069 -0.00012 0.00000 -0.00254 -0.00255 1.90814 D1 0.35002 -0.00099 0.00000 -0.04673 -0.04669 0.30333 D2 2.51314 -0.00111 0.00000 -0.04433 -0.04416 2.46898 D3 -1.66038 -0.00032 0.00000 -0.04352 -0.04323 -1.70361 D4 -0.77404 0.00223 0.00000 0.06426 0.06491 -0.70913 D5 1.24632 0.00014 0.00000 0.04431 0.04448 1.29080 D6 -2.77916 0.00025 0.00000 0.03326 0.03350 -2.74566 D7 -2.84142 0.00168 0.00000 0.05796 0.05833 -2.78308 D8 -0.82106 -0.00041 0.00000 0.03801 0.03791 -0.78315 D9 1.43665 -0.00030 0.00000 0.02696 0.02692 1.46357 D10 1.25566 0.00109 0.00000 0.05317 0.05348 1.30914 D11 -3.00717 -0.00099 0.00000 0.03323 0.03306 -2.97411 D12 -0.74946 -0.00089 0.00000 0.02217 0.02208 -0.72739 D13 0.99256 0.00041 0.00000 -0.00143 -0.00122 0.99135 D14 3.06198 0.00058 0.00000 0.00140 0.00162 3.06360 D15 -1.10432 0.00031 0.00000 -0.00314 -0.00292 -1.10724 D16 3.01325 -0.00045 0.00000 0.00822 0.00800 3.02125 D17 -1.20051 -0.00027 0.00000 0.01106 0.01083 -1.18968 D18 0.91637 -0.00054 0.00000 0.00651 0.00629 0.92266 D19 -1.10643 0.00010 0.00000 0.00921 0.00921 -1.09722 D20 0.96299 0.00028 0.00000 0.01204 0.01205 0.97503 D21 3.07988 0.00000 0.00000 0.00750 0.00750 3.08738 D22 0.18528 0.00076 0.00000 0.01612 0.01628 0.20156 D23 -0.68460 -0.00024 0.00000 0.02550 0.02577 -0.65883 D24 0.89730 -0.00366 0.00000 -0.06523 -0.06557 0.83173 D25 -1.12741 -0.00153 0.00000 -0.05446 -0.05424 -1.18166 D26 3.01303 -0.00177 0.00000 -0.04495 -0.04475 2.96828 D27 -1.15986 0.00058 0.00000 0.01697 0.01677 -1.14309 D28 0.93317 0.00082 0.00000 0.02074 0.02055 0.95371 D29 3.04234 0.00069 0.00000 0.01874 0.01854 3.06088 D30 -3.08116 -0.00082 0.00000 -0.02197 -0.02177 -3.10293 D31 -0.98814 -0.00059 0.00000 -0.01820 -0.01799 -1.00613 D32 1.12103 -0.00071 0.00000 -0.02020 -0.02000 1.10104 D33 1.08245 -0.00009 0.00000 0.00105 0.00104 1.08350 D34 -3.10771 0.00014 0.00000 0.00482 0.00482 -3.10289 D35 -0.99854 0.00002 0.00000 0.00282 0.00281 -0.99572 Item Value Threshold Converged? Maximum Force 0.017948 0.000450 NO RMS Force 0.003166 0.000300 NO Maximum Displacement 0.100373 0.001800 NO RMS Displacement 0.026291 0.001200 NO Predicted change in Energy=-1.724438D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005702 0.005479 -0.004546 2 8 0 -0.003494 0.040514 1.417796 3 8 0 1.459632 -0.008710 1.810506 4 8 0 2.182878 0.208913 0.594776 5 6 0 1.394110 -0.504410 -0.359279 6 1 0 1.464546 -1.576115 -0.144999 7 6 0 1.899527 -0.163985 -1.744790 8 1 0 1.287385 -0.666499 -2.496558 9 1 0 1.856233 0.912084 -1.921359 10 1 0 2.929534 -0.498408 -1.870593 11 6 0 -1.170102 -0.858694 -0.460360 12 1 0 -2.107939 -0.475546 -0.056313 13 1 0 -1.242616 -0.838146 -1.550320 14 1 0 -1.046353 -1.889763 -0.126088 15 1 0 -0.102146 1.029172 -0.386783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422775 0.000000 3 O 2.332770 1.515711 0.000000 4 O 2.278256 2.342208 1.431239 0.000000 5 C 1.531436 2.325561 2.226652 1.428708 0.000000 6 H 2.163977 2.685323 2.506149 2.061454 1.095184 7 C 2.585936 3.696655 3.585771 2.385983 1.513597 8 H 2.886824 4.181914 4.360408 3.335356 2.146072 9 H 2.821863 3.920227 3.864191 2.632885 2.158728 10 H 3.514491 4.439211 3.993859 2.671300 2.154445 11 C 1.519997 2.386844 3.576983 3.673632 2.590543 12 H 2.157189 2.620688 4.053457 4.393576 3.515248 13 H 2.151994 3.334244 4.391499 4.175138 2.912435 14 H 2.165565 2.682742 3.683574 3.918165 2.815926 15 H 1.096975 2.060020 2.888672 2.618705 2.142758 6 7 8 9 10 6 H 0.000000 7 C 2.177763 0.000000 8 H 2.527572 1.091967 0.000000 9 H 3.082208 1.091318 1.773800 0.000000 10 H 2.507054 1.090220 1.765430 1.773144 0.000000 11 C 2.748730 3.399265 3.197230 3.798536 4.350354 12 H 3.739220 4.359794 4.185628 4.595494 5.354276 13 H 3.138193 3.219530 2.706609 3.578245 4.198194 14 H 2.530484 3.778454 3.544268 4.415694 4.559260 15 H 3.049673 2.697128 3.042572 2.490759 3.704899 11 12 13 14 15 11 C 0.000000 12 H 1.090686 0.000000 13 H 1.092563 1.764177 0.000000 14 H 1.090942 1.769702 1.781251 0.000000 15 H 2.170249 2.529148 2.478178 3.078907 0.000000 Stoichiometry C4H8O3 Framework group C1[X(C4H8O3)] Deg. of freedom 39 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 -0.677249 -0.339428 -0.366436 2 8 0 -1.183407 0.978542 -0.190234 3 8 0 0.022606 1.816501 0.184916 4 8 0 1.155852 0.981159 -0.072766 5 6 0 0.683939 -0.304409 0.334445 6 1 0 0.542692 -0.300969 1.420477 7 6 0 1.691660 -1.343620 -0.107725 8 1 0 1.335669 -2.341412 0.156991 9 1 0 1.844955 -1.302419 -1.187437 10 1 0 2.649449 -1.185036 0.388333 11 6 0 -1.694317 -1.321481 0.191715 12 1 0 -2.661214 -1.183261 -0.293673 13 1 0 -1.366239 -2.345383 -0.002408 14 1 0 -1.824580 -1.181558 1.265777 15 1 0 -0.505338 -0.515954 -1.435379 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2166935 3.1376629 1.7196297 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 251 symmetry adapted cartesian basis functions of A symmetry. There are 237 symmetry adapted basis functions of A symmetry. 237 basis functions, 358 primitive gaussians, 251 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 336.4261523761 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 237 RedAO= T EigKep= 4.45D-05 NBF= 237 NBsUse= 237 1.00D-06 EigRej= -1.00D+00 NBFU= 237 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269104/Gau-91252.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999126 -0.000352 0.000322 -0.041795 Ang= -4.79 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. SCF Done: E(RB3LYP) = -382.857523506 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0038 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 -0.002609599 -0.000196630 -0.001750172 2 8 0.010220711 0.002147525 0.002301353 3 8 -0.003080789 -0.000304858 -0.003158225 4 8 -0.006331700 -0.000645016 0.004691242 5 6 0.002440314 -0.000253882 -0.000361370 6 1 -0.000220805 -0.000634743 -0.000673306 7 6 -0.001116680 -0.000010365 -0.000117697 8 1 0.000115241 -0.000038309 0.000074932 9 1 0.000047329 -0.000030482 0.000086019 10 1 0.000106752 -0.000094329 0.000098398 11 6 0.000983097 0.000246926 -0.000897977 12 1 0.000164700 0.000095660 -0.000064594 13 1 -0.000203063 -0.000404344 -0.000143745 14 1 0.000189355 -0.000040315 0.000027057 15 1 -0.000704864 0.000163162 -0.000111916 ------------------------------------------------------------------- Cartesian Forces: Max 0.010220711 RMS 0.002198011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006578681 RMS 0.001241178 Search for a local minimum. Step number 2 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.91D-03 DEPred=-1.72D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 2.15D-01 DXNew= 5.0454D-01 6.4432D-01 Trust test= 1.11D+00 RLast= 2.15D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00484 0.00619 0.00731 0.01693 0.03884 Eigenvalues --- 0.04198 0.04730 0.05264 0.05636 0.05723 Eigenvalues --- 0.05784 0.05855 0.07969 0.08866 0.13019 Eigenvalues --- 0.15931 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16012 0.16144 0.19032 0.19555 0.26423 Eigenvalues --- 0.29089 0.30237 0.31311 0.33543 0.33845 Eigenvalues --- 0.34463 0.34484 0.34527 0.34579 0.34716 Eigenvalues --- 0.34931 0.35110 0.38401 0.41779 RFO step: Lambda=-9.15224315D-04 EMin= 4.84076821D-03 Quartic linear search produced a step of 0.18442. Iteration 1 RMS(Cart)= 0.02698693 RMS(Int)= 0.00091348 Iteration 2 RMS(Cart)= 0.00089417 RMS(Int)= 0.00031407 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00031407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68866 0.00194 -0.00075 0.00809 0.00723 2.69588 R2 2.89399 -0.00100 0.00141 0.00079 0.00196 2.89596 R3 2.87238 -0.00049 -0.00044 -0.00209 -0.00253 2.86985 R4 2.07298 0.00025 -0.00049 0.00067 0.00018 2.07316 R5 2.86428 -0.00658 -0.00997 -0.03452 -0.04437 2.81991 R6 2.70465 -0.00425 -0.00894 -0.02175 -0.03060 2.67405 R7 2.69987 -0.00031 -0.00176 -0.00167 -0.00329 2.69657 R8 2.06960 0.00048 -0.00284 0.00046 -0.00238 2.06722 R9 2.86028 -0.00045 0.00087 -0.00132 -0.00045 2.85983 R10 2.06352 -0.00010 -0.00001 -0.00034 -0.00035 2.06317 R11 2.06229 -0.00005 -0.00040 -0.00033 -0.00073 2.06156 R12 2.06022 0.00012 0.00072 0.00071 0.00143 2.06165 R13 2.06110 -0.00013 -0.00078 -0.00078 -0.00156 2.05954 R14 2.06464 0.00015 -0.00010 0.00046 0.00036 2.06501 R15 2.06158 0.00007 0.00004 0.00025 0.00029 2.06187 A1 1.81146 -0.00202 0.00129 -0.00390 -0.00348 1.80797 A2 1.89123 0.00258 0.00044 0.01229 0.01300 1.90423 A3 1.90233 -0.00051 -0.00231 -0.00340 -0.00546 1.89688 A4 2.02802 -0.00076 -0.00041 -0.00673 -0.00662 2.02140 A5 1.88636 0.00095 -0.00025 0.00163 0.00137 1.88773 A6 1.93769 -0.00035 0.00105 -0.00008 0.00076 1.93845 A7 1.83352 0.00256 -0.00164 0.01524 0.01215 1.84567 A8 1.83670 -0.00146 0.00880 -0.01605 -0.00825 1.82845 A9 1.78475 0.00272 -0.00052 0.00570 0.00485 1.78960 A10 1.75557 -0.00182 0.00417 -0.00846 -0.00494 1.75063 A11 1.91694 0.00081 -0.00219 0.00211 -0.00029 1.91666 A12 2.02903 -0.00040 0.00073 -0.00478 -0.00351 2.02553 A13 1.89907 -0.00004 -0.00444 0.00496 0.00076 1.89984 A14 1.89085 0.00190 0.00239 0.00861 0.01108 1.90193 A15 1.95812 -0.00051 -0.00044 -0.00203 -0.00263 1.95550 A16 1.91718 0.00004 0.00031 0.00066 0.00097 1.91815 A17 1.93545 -0.00003 0.00069 0.00023 0.00092 1.93637 A18 1.93062 -0.00020 -0.00076 -0.00215 -0.00291 1.92771 A19 1.89667 0.00008 0.00005 0.00137 0.00141 1.89808 A20 1.88496 0.00003 -0.00004 -0.00018 -0.00022 1.88474 A21 1.89787 0.00008 -0.00026 0.00011 -0.00015 1.89772 A22 1.92611 -0.00020 0.00054 -0.00111 -0.00057 1.92554 A23 1.91699 0.00066 0.00007 0.00525 0.00531 1.92230 A24 1.93751 -0.00034 -0.00045 -0.00324 -0.00369 1.93382 A25 1.88167 -0.00012 0.00012 0.00032 0.00044 1.88211 A26 1.89235 0.00021 0.00020 0.00087 0.00107 1.89341 A27 1.90814 -0.00021 -0.00047 -0.00206 -0.00252 1.90562 D1 0.30333 -0.00028 -0.00861 -0.06833 -0.07734 0.22599 D2 2.46898 -0.00098 -0.00814 -0.07206 -0.08035 2.38863 D3 -1.70361 -0.00015 -0.00797 -0.06680 -0.07487 -1.77848 D4 -0.70913 0.00183 0.01197 0.04535 0.05733 -0.65179 D5 1.29080 0.00121 0.00820 0.04764 0.05571 1.34652 D6 -2.74566 0.00090 0.00618 0.04262 0.04878 -2.69688 D7 -2.78308 0.00045 0.01076 0.03650 0.04726 -2.73583 D8 -0.78315 -0.00017 0.00699 0.03879 0.04564 -0.73751 D9 1.46357 -0.00048 0.00497 0.03377 0.03870 1.50228 D10 1.30914 0.00070 0.00986 0.04031 0.05006 1.35920 D11 -2.97411 0.00007 0.00610 0.04260 0.04844 -2.92567 D12 -0.72739 -0.00024 0.00407 0.03758 0.04151 -0.68588 D13 0.99135 0.00063 -0.00022 0.00858 0.00871 1.00005 D14 3.06360 0.00077 0.00030 0.01155 0.01220 3.07580 D15 -1.10724 0.00073 -0.00054 0.01034 0.01015 -1.09709 D16 3.02125 -0.00056 0.00148 0.00825 0.00943 3.03068 D17 -1.18968 -0.00043 0.00200 0.01122 0.01292 -1.17676 D18 0.92266 -0.00047 0.00116 0.01001 0.01087 0.93354 D19 -1.09722 -0.00016 0.00170 0.00505 0.00670 -1.09052 D20 0.97503 -0.00002 0.00222 0.00802 0.01019 0.98522 D21 3.08738 -0.00007 0.00138 0.00681 0.00814 3.09552 D22 0.20156 0.00030 0.00300 0.07807 0.08128 0.28284 D23 -0.65883 -0.00085 0.00475 -0.05849 -0.05347 -0.71229 D24 0.83173 0.00073 -0.01209 0.01583 0.00293 0.83466 D25 -1.18166 0.00068 -0.01000 0.01558 0.00527 -1.17639 D26 2.96828 0.00017 -0.00825 0.00978 0.00117 2.96945 D27 -1.14309 -0.00057 0.00309 -0.00315 -0.00022 -1.14331 D28 0.95371 -0.00047 0.00379 -0.00087 0.00276 0.95647 D29 3.06088 -0.00052 0.00342 -0.00201 0.00125 3.06212 D30 -3.10293 0.00065 -0.00401 0.00433 0.00053 -3.10240 D31 -1.00613 0.00075 -0.00332 0.00661 0.00351 -1.00262 D32 1.10104 0.00070 -0.00369 0.00547 0.00199 1.10303 D33 1.08350 -0.00024 0.00019 -0.00632 -0.00618 1.07732 D34 -3.10289 -0.00014 0.00089 -0.00403 -0.00320 -3.10609 D35 -0.99572 -0.00019 0.00052 -0.00518 -0.00471 -1.00044 Item Value Threshold Converged? Maximum Force 0.006579 0.000450 NO RMS Force 0.001241 0.000300 NO Maximum Displacement 0.099136 0.001800 NO RMS Displacement 0.026986 0.001200 NO Predicted change in Energy=-5.334397D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007841 0.013756 -0.014888 2 8 0 0.012103 0.092974 1.409370 3 8 0 1.444203 -0.051459 1.803048 4 8 0 2.170932 0.180665 0.611268 5 6 0 1.390354 -0.505953 -0.366220 6 1 0 1.446118 -1.580989 -0.171641 7 6 0 1.904546 -0.150840 -1.744537 8 1 0 1.292163 -0.637232 -2.506378 9 1 0 1.874285 0.927627 -1.906166 10 1 0 2.932419 -0.494939 -1.868252 11 6 0 -1.168202 -0.865244 -0.447608 12 1 0 -2.106928 -0.471956 -0.057850 13 1 0 -1.240019 -0.883771 -1.537844 14 1 0 -1.040633 -1.884355 -0.079329 15 1 0 -0.108009 1.027601 -0.421881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.426599 0.000000 3 O 2.327569 1.492231 0.000000 4 O 2.273100 2.303302 1.415046 0.000000 5 C 1.532475 2.326158 2.217022 1.426965 0.000000 6 H 2.163743 2.712591 2.497771 2.059545 1.093925 7 C 2.583795 3.686179 3.578708 2.393883 1.513359 8 H 2.884669 4.183878 4.351711 3.340794 2.146427 9 H 2.820370 3.893218 3.860291 2.642617 2.158883 10 H 3.512670 4.429074 3.986214 2.680358 2.152716 11 C 1.518660 2.399932 3.542931 3.655812 2.584941 12 H 2.154978 2.638593 4.031165 4.378781 3.511015 13 H 2.154811 3.347822 4.365701 4.169688 2.904188 14 H 2.161860 2.689667 3.616249 3.880127 2.809269 15 H 1.097068 2.059475 2.919596 2.641642 2.144756 6 7 8 9 10 6 H 0.000000 7 C 2.174738 0.000000 8 H 2.522970 1.091783 0.000000 9 H 3.079782 1.090931 1.774233 0.000000 10 H 2.503414 1.090978 1.765755 1.773352 0.000000 11 C 2.724540 3.410891 3.216196 3.820799 4.355507 12 H 3.723848 4.363479 4.192424 4.607077 5.354727 13 H 3.093211 3.235460 2.722276 3.621562 4.203522 14 H 2.506887 3.801588 3.589961 4.443121 4.573386 15 H 3.046748 2.681141 3.012851 2.478424 3.695175 11 12 13 14 15 11 C 0.000000 12 H 1.089860 0.000000 13 H 1.092755 1.763945 0.000000 14 H 1.091096 1.769835 1.779940 0.000000 15 H 2.169685 2.525246 2.485993 3.076787 0.000000 Stoichiometry C4H8O3 Framework group C1[X(C4H8O3)] Deg. of freedom 39 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 -0.648751 -0.395304 -0.372496 2 8 0 -1.225186 0.903038 -0.241289 3 8 0 -0.117249 1.794223 0.211500 4 8 0 1.064999 1.064120 -0.056073 5 6 0 0.705328 -0.260998 0.332424 6 1 0 0.562922 -0.285091 1.416773 7 6 0 1.787763 -1.217162 -0.119616 8 1 0 1.508831 -2.241543 0.135006 9 1 0 1.939542 -1.152762 -1.198016 10 1 0 2.730173 -0.990263 0.380995 11 6 0 -1.600531 -1.423265 0.213796 12 1 0 -2.570184 -1.366679 -0.280536 13 1 0 -1.205875 -2.430936 0.062276 14 1 0 -1.746037 -1.251991 1.281496 15 1 0 -0.462739 -0.591413 -1.435745 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2295590 3.1450012 1.7337987 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 251 symmetry adapted cartesian basis functions of A symmetry. There are 237 symmetry adapted basis functions of A symmetry. 237 basis functions, 358 primitive gaussians, 251 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 337.4185599434 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 237 RedAO= T EigKep= 4.46D-05 NBF= 237 NBsUse= 237 1.00D-06 EigRej= -1.00D+00 NBFU= 237 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269104/Gau-91252.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999378 0.000602 0.000879 -0.035251 Ang= 4.04 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. SCF Done: E(RB3LYP) = -382.858181315 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0036 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 -0.001322574 -0.000735458 -0.002438455 2 8 0.000193823 0.002656380 0.002005836 3 8 -0.001172171 -0.002300876 0.001842430 4 8 0.002426670 0.001769609 -0.001738909 5 6 0.000192891 0.000146395 -0.000327903 6 1 0.000020982 -0.001391167 -0.000351082 7 6 0.000477213 -0.000103833 0.000729599 8 1 -0.000064746 -0.000021266 0.000178178 9 1 -0.000018711 0.000186167 0.000016850 10 1 -0.000246779 0.000088068 -0.000127654 11 6 0.000804416 -0.000183462 -0.000134913 12 1 -0.000474043 0.000077813 0.000054168 13 1 0.000028809 -0.000061368 -0.000126004 14 1 -0.000092390 -0.000056363 0.000053969 15 1 -0.000753390 -0.000070641 0.000363890 ------------------------------------------------------------------- Cartesian Forces: Max 0.002656380 RMS 0.001014183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002438024 RMS 0.000536530 Search for a local minimum. Step number 3 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -6.58D-04 DEPred=-5.33D-04 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 2.31D-01 DXNew= 8.4853D-01 6.9348D-01 Trust test= 1.23D+00 RLast= 2.31D-01 DXMaxT set to 6.93D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00400 0.00494 0.00619 0.01730 0.03903 Eigenvalues --- 0.04212 0.04713 0.05292 0.05652 0.05733 Eigenvalues --- 0.05763 0.05861 0.07915 0.08959 0.12884 Eigenvalues --- 0.15841 0.16000 0.16000 0.16000 0.16005 Eigenvalues --- 0.16023 0.16059 0.19149 0.24129 0.26498 Eigenvalues --- 0.30234 0.31285 0.31501 0.33523 0.34018 Eigenvalues --- 0.34458 0.34488 0.34528 0.34580 0.34716 Eigenvalues --- 0.35025 0.36231 0.38313 0.45572 RFO step: Lambda=-4.45430318D-04 EMin= 4.00027566D-03 Quartic linear search produced a step of 0.34805. Iteration 1 RMS(Cart)= 0.03852187 RMS(Int)= 0.00177647 Iteration 2 RMS(Cart)= 0.00159222 RMS(Int)= 0.00067722 Iteration 3 RMS(Cart)= 0.00000168 RMS(Int)= 0.00067722 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067722 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69588 0.00213 0.00252 0.00754 0.00969 2.70558 R2 2.89596 0.00122 0.00068 0.00887 0.00921 2.90517 R3 2.86985 -0.00003 -0.00088 -0.00058 -0.00146 2.86839 R4 2.07316 -0.00013 0.00006 -0.00087 -0.00081 2.07235 R5 2.81991 0.00046 -0.01544 -0.00935 -0.02466 2.79525 R6 2.67405 0.00244 -0.01065 -0.00211 -0.01247 2.66158 R7 2.69657 0.00095 -0.00115 0.00124 0.00042 2.69699 R8 2.06722 0.00131 -0.00083 0.00265 0.00182 2.06904 R9 2.85983 -0.00064 -0.00016 -0.00195 -0.00210 2.85773 R10 2.06317 -0.00008 -0.00012 -0.00032 -0.00044 2.06274 R11 2.06156 0.00018 -0.00025 0.00032 0.00007 2.06163 R12 2.06165 -0.00025 0.00050 -0.00026 0.00024 2.06189 R13 2.05954 0.00046 -0.00054 0.00100 0.00045 2.05999 R14 2.06501 0.00013 0.00013 0.00040 0.00053 2.06553 R15 2.06187 0.00006 0.00010 0.00027 0.00037 2.06224 A1 1.80797 -0.00027 -0.00121 0.00481 0.00174 1.80971 A2 1.90423 0.00062 0.00453 0.00612 0.01140 1.91564 A3 1.89688 -0.00033 -0.00190 -0.01037 -0.01184 1.88504 A4 2.02140 -0.00028 -0.00230 -0.00144 -0.00296 2.01844 A5 1.88773 0.00034 0.00048 0.00125 0.00194 1.88968 A6 1.93845 -0.00010 0.00026 -0.00084 -0.00100 1.93744 A7 1.84567 -0.00002 0.00423 -0.00235 -0.00170 1.84398 A8 1.82845 0.00020 -0.00287 -0.00167 -0.00705 1.82140 A9 1.78960 -0.00071 0.00169 -0.01258 -0.01176 1.77784 A10 1.75063 0.00051 -0.00172 0.00819 0.00531 1.75594 A11 1.91666 0.00007 -0.00010 -0.00001 -0.00054 1.91611 A12 2.02553 -0.00020 -0.00122 -0.00196 -0.00210 2.02343 A13 1.89984 0.00019 0.00027 -0.00013 0.00043 1.90027 A14 1.90193 -0.00051 0.00386 -0.00198 0.00222 1.90415 A15 1.95550 0.00001 -0.00091 -0.00293 -0.00410 1.95140 A16 1.91815 -0.00029 0.00034 -0.00245 -0.00211 1.91604 A17 1.93637 -0.00006 0.00032 0.00011 0.00043 1.93680 A18 1.92771 0.00028 -0.00101 0.00191 0.00090 1.92861 A19 1.89808 0.00012 0.00049 0.00027 0.00076 1.89884 A20 1.88474 0.00000 -0.00008 -0.00003 -0.00011 1.88463 A21 1.89772 -0.00005 -0.00005 0.00018 0.00013 1.89786 A22 1.92554 0.00021 -0.00020 0.00223 0.00202 1.92756 A23 1.92230 -0.00004 0.00185 -0.00017 0.00168 1.92397 A24 1.93382 0.00006 -0.00128 -0.00005 -0.00134 1.93249 A25 1.88211 -0.00008 0.00015 -0.00041 -0.00027 1.88184 A26 1.89341 -0.00013 0.00037 -0.00061 -0.00024 1.89318 A27 1.90562 -0.00004 -0.00088 -0.00103 -0.00190 1.90372 D1 0.22599 -0.00078 -0.02692 -0.08849 -0.11568 0.11031 D2 2.38863 -0.00095 -0.02797 -0.08420 -0.11211 2.27652 D3 -1.77848 -0.00090 -0.02606 -0.08785 -0.11374 -1.89222 D4 -0.65179 0.00010 0.01996 0.05550 0.07568 -0.57611 D5 1.34652 0.00058 0.01939 0.05926 0.07852 1.42504 D6 -2.69688 0.00048 0.01698 0.05350 0.07055 -2.62633 D7 -2.73583 -0.00032 0.01645 0.04538 0.06196 -2.67387 D8 -0.73751 0.00015 0.01588 0.04915 0.06479 -0.67272 D9 1.50228 0.00006 0.01347 0.04338 0.05683 1.55910 D10 1.35920 -0.00026 0.01742 0.04655 0.06390 1.42310 D11 -2.92567 0.00022 0.01686 0.05032 0.06674 -2.85893 D12 -0.68588 0.00012 0.01445 0.04456 0.05877 -0.62711 D13 1.00005 0.00004 0.00303 0.00366 0.00738 1.00744 D14 3.07580 0.00006 0.00425 0.00443 0.00937 3.08517 D15 -1.09709 0.00002 0.00353 0.00300 0.00722 -1.08987 D16 3.03068 -0.00003 0.00328 0.01324 0.01589 3.04657 D17 -1.17676 -0.00002 0.00450 0.01402 0.01788 -1.15888 D18 0.93354 -0.00005 0.00378 0.01258 0.01573 0.94927 D19 -1.09052 0.00013 0.00233 0.01310 0.01537 -1.07516 D20 0.98522 0.00014 0.00355 0.01387 0.01736 1.00258 D21 3.09552 0.00010 0.00283 0.01243 0.01521 3.11073 D22 0.28284 0.00088 0.02829 0.09253 0.12117 0.40401 D23 -0.71229 -0.00058 -0.01861 -0.05559 -0.07381 -0.78610 D24 0.83466 0.00016 0.00102 -0.00106 -0.00152 0.83314 D25 -1.17639 -0.00022 0.00183 -0.00479 -0.00354 -1.17993 D26 2.96945 -0.00002 0.00041 0.00013 -0.00016 2.96929 D27 -1.14331 0.00013 -0.00008 0.00737 0.00704 -1.13627 D28 0.95647 0.00004 0.00096 0.00618 0.00688 0.96336 D29 3.06212 0.00013 0.00043 0.00776 0.00794 3.07006 D30 -3.10240 -0.00005 0.00018 -0.00043 0.00010 -3.10230 D31 -1.00262 -0.00014 0.00122 -0.00162 -0.00005 -1.00267 D32 1.10303 -0.00005 0.00069 -0.00004 0.00100 1.10403 D33 1.07732 0.00005 -0.00215 0.00293 0.00069 1.07800 D34 -3.10609 -0.00003 -0.00111 0.00174 0.00053 -3.10555 D35 -1.00044 0.00006 -0.00164 0.00332 0.00159 -0.99885 Item Value Threshold Converged? Maximum Force 0.002438 0.000450 NO RMS Force 0.000537 0.000300 NO Maximum Displacement 0.141035 0.001800 NO RMS Displacement 0.038476 0.001200 NO Predicted change in Energy=-3.082928D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013012 0.021989 -0.030526 2 8 0 0.022498 0.167607 1.393336 3 8 0 1.420335 -0.111700 1.788320 4 8 0 2.170011 0.143274 0.623549 5 6 0 1.387932 -0.507800 -0.377108 6 1 0 1.427195 -1.589073 -0.209506 7 6 0 1.918304 -0.131319 -1.742339 8 1 0 1.302988 -0.591702 -2.517530 9 1 0 1.906804 0.950752 -1.880901 10 1 0 2.941247 -0.489831 -1.867091 11 6 0 -1.171301 -0.875860 -0.425766 12 1 0 -2.112465 -0.467541 -0.057250 13 1 0 -1.240645 -0.946354 -1.514318 14 1 0 -1.042799 -1.877050 -0.011009 15 1 0 -0.121599 1.020494 -0.470770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.431729 0.000000 3 O 2.319603 1.479180 0.000000 4 O 2.282129 2.281442 1.408445 0.000000 5 C 1.537348 2.335607 2.201596 1.427186 0.000000 6 H 2.168352 2.761920 2.484751 2.060772 1.094890 7 C 2.585303 3.676398 3.565657 2.395033 1.512246 8 H 2.879872 4.184625 4.334111 3.340403 2.143749 9 H 2.823505 3.858051 3.850797 2.644535 2.158239 10 H 3.516046 4.425122 3.977208 2.683079 2.152477 11 C 1.517888 2.413113 3.493236 3.647474 2.586022 12 H 2.155935 2.658134 4.001678 4.379061 3.515211 13 H 2.155554 3.360192 4.322601 4.170172 2.897411 14 H 2.160368 2.699567 3.524355 3.847924 2.813774 15 H 1.096640 2.055012 2.960222 2.686730 2.150148 6 7 8 9 10 6 H 0.000000 7 C 2.171592 0.000000 8 H 2.517370 1.091552 0.000000 9 H 3.078035 1.090967 1.774558 0.000000 10 H 2.499655 1.091103 1.765599 1.773568 0.000000 11 C 2.703262 3.439966 3.252435 3.863762 4.374870 12 H 3.716209 4.381743 4.211142 4.635922 5.368056 13 H 3.038584 3.270357 2.757224 3.693214 4.221503 14 H 2.494635 3.848793 3.665717 4.493675 4.608908 15 H 3.045794 2.665476 2.969486 2.471386 3.689419 11 12 13 14 15 11 C 0.000000 12 H 1.090100 0.000000 13 H 1.093034 1.764193 0.000000 14 H 1.091291 1.770039 1.779122 0.000000 15 H 2.167962 2.519681 2.491936 3.075020 0.000000 Stoichiometry C4H8O3 Framework group C1[X(C4H8O3)] Deg. of freedom 39 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 -0.633743 -0.430122 -0.378282 2 8 0 -1.231159 0.869544 -0.316541 3 8 0 -0.193921 1.759044 0.249940 4 8 0 1.020364 1.103591 -0.032210 5 6 0 0.717827 -0.243284 0.330089 6 1 0 0.578108 -0.295493 1.414771 7 6 0 1.838963 -1.144813 -0.135942 8 1 0 1.600228 -2.183433 0.100195 9 1 0 1.990303 -1.054977 -1.212620 10 1 0 2.770567 -0.889581 0.371480 11 6 0 -1.565950 -1.453463 0.244410 12 1 0 -2.530348 -1.448860 -0.263755 13 1 0 -1.142945 -2.456911 0.150159 14 1 0 -1.730598 -1.233594 1.300566 15 1 0 -0.440163 -0.664490 -1.431951 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2581915 3.1145858 1.7473637 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 251 symmetry adapted cartesian basis functions of A symmetry. There are 237 symmetry adapted basis functions of A symmetry. 237 basis functions, 358 primitive gaussians, 251 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 337.8048224385 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 237 RedAO= T EigKep= 4.48D-05 NBF= 237 NBsUse= 237 1.00D-06 EigRej= -1.00D+00 NBFU= 237 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269104/Gau-91252.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999859 0.000802 0.001480 -0.016687 Ang= 1.92 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. SCF Done: E(RB3LYP) = -382.858665635 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0036 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 -0.000681779 -0.000908819 -0.002199855 2 8 -0.002490297 0.003456652 0.000812942 3 8 -0.000101015 -0.002955164 0.005485987 4 8 0.003854090 0.001299311 -0.003962204 5 6 -0.000439812 0.000157184 -0.000523241 6 1 0.000105075 -0.000566278 -0.000038521 7 6 0.000566122 -0.000015780 0.000313255 8 1 -0.000088411 0.000069700 -0.000154708 9 1 -0.000067298 0.000159238 -0.000026267 10 1 -0.000292659 0.000055661 -0.000087933 11 6 0.000767059 -0.000641779 -0.000233873 12 1 -0.000270099 0.000137538 0.000063493 13 1 -0.000003659 -0.000085777 -0.000191516 14 1 -0.000153311 -0.000030196 0.000024358 15 1 -0.000704008 -0.000131493 0.000718084 ------------------------------------------------------------------- Cartesian Forces: Max 0.005485987 RMS 0.001488308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005092744 RMS 0.000821583 Search for a local minimum. Step number 4 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -4.84D-04 DEPred=-3.08D-04 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 3.20D-01 DXNew= 1.1663D+00 9.6100D-01 Trust test= 1.57D+00 RLast= 3.20D-01 DXMaxT set to 9.61D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00089 0.00488 0.00620 0.01846 0.03929 Eigenvalues --- 0.04247 0.04728 0.05425 0.05658 0.05729 Eigenvalues --- 0.05749 0.05873 0.07939 0.08970 0.12869 Eigenvalues --- 0.15816 0.16000 0.16000 0.16003 0.16014 Eigenvalues --- 0.16033 0.16122 0.19274 0.26541 0.28362 Eigenvalues --- 0.30236 0.31247 0.31914 0.33788 0.34363 Eigenvalues --- 0.34485 0.34520 0.34565 0.34715 0.34811 Eigenvalues --- 0.35096 0.37830 0.39271 0.57957 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-1.10810231D-03. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 Iteration 1 RMS(Cart)= 0.10873866 RMS(Int)= 0.04148275 Iteration 2 RMS(Cart)= 0.03375406 RMS(Int)= 0.00793969 Iteration 3 RMS(Cart)= 0.00235944 RMS(Int)= 0.00750096 Iteration 4 RMS(Cart)= 0.00001070 RMS(Int)= 0.00750095 Iteration 5 RMS(Cart)= 0.00000017 RMS(Int)= 0.00750095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70558 0.00220 0.01939 0.01357 0.02768 2.73325 R2 2.90517 0.00092 0.01842 0.00810 0.02220 2.92737 R3 2.86839 0.00020 -0.00292 -0.00023 -0.00314 2.86525 R4 2.07235 -0.00034 -0.00162 -0.00234 -0.00396 2.06839 R5 2.79525 0.00309 -0.04932 -0.00953 -0.05666 2.73859 R6 2.66158 0.00509 -0.02495 0.00573 -0.01509 2.64648 R7 2.69699 0.00100 0.00083 0.00226 0.00684 2.70383 R8 2.06904 0.00056 0.00364 -0.00114 0.00250 2.07154 R9 2.85773 0.00007 -0.00421 0.00187 -0.00234 2.85539 R10 2.06274 0.00013 -0.00087 0.00082 -0.00005 2.06269 R11 2.06163 0.00016 0.00014 0.00016 0.00030 2.06193 R12 2.06189 -0.00028 0.00047 -0.00027 0.00020 2.06209 R13 2.05999 0.00031 0.00091 -0.00001 0.00089 2.06088 R14 2.06553 0.00020 0.00105 0.00139 0.00245 2.06798 R15 2.06224 0.00002 0.00074 0.00024 0.00098 2.06322 A1 1.80971 0.00048 0.00349 0.00879 -0.00868 1.80103 A2 1.91564 0.00040 0.02281 0.01857 0.05037 1.96600 A3 1.88504 -0.00059 -0.02369 -0.02356 -0.04238 1.84265 A4 2.01844 -0.00078 -0.00592 -0.01098 -0.00945 2.00899 A5 1.88968 0.00028 0.00388 0.00523 0.01294 1.90261 A6 1.93744 0.00021 -0.00200 0.00087 -0.00601 1.93144 A7 1.84398 -0.00005 -0.00339 -0.00127 -0.04488 1.79910 A8 1.82140 -0.00093 -0.01409 -0.01849 -0.05779 1.76361 A9 1.77784 -0.00031 -0.02351 -0.00149 -0.03497 1.74288 A10 1.75594 0.00083 0.01063 0.01417 0.01072 1.76666 A11 1.91611 -0.00007 -0.00109 -0.00446 -0.00917 1.90694 A12 2.02343 -0.00037 -0.00420 -0.00389 0.00338 2.02681 A13 1.90027 -0.00008 0.00086 -0.00990 -0.00557 1.89469 A14 1.90415 -0.00054 0.00444 0.00667 0.01561 1.91977 A15 1.95140 0.00027 -0.00820 -0.00156 -0.01283 1.93857 A16 1.91604 0.00009 -0.00422 0.00308 -0.00114 1.91490 A17 1.93680 -0.00008 0.00087 -0.00043 0.00043 1.93724 A18 1.92861 0.00015 0.00180 -0.00045 0.00135 1.92996 A19 1.89884 -0.00008 0.00152 -0.00189 -0.00037 1.89846 A20 1.88463 -0.00009 -0.00022 -0.00082 -0.00104 1.88360 A21 1.89786 0.00000 0.00026 0.00045 0.00071 1.89857 A22 1.92756 -0.00004 0.00405 -0.00197 0.00206 1.92962 A23 1.92397 0.00003 0.00335 0.00427 0.00761 1.93158 A24 1.93249 0.00018 -0.00268 0.00019 -0.00248 1.93001 A25 1.88184 -0.00001 -0.00053 -0.00008 -0.00064 1.88120 A26 1.89318 -0.00008 -0.00047 -0.00017 -0.00064 1.89254 A27 1.90372 -0.00008 -0.00381 -0.00232 -0.00612 1.89759 D1 0.11031 -0.00089 -0.23137 -0.15329 -0.38315 -0.27284 D2 2.27652 -0.00132 -0.22422 -0.15112 -0.37209 1.90443 D3 -1.89222 -0.00119 -0.22748 -0.15349 -0.37682 -2.26904 D4 -0.57611 0.00011 0.15136 0.11602 0.26987 -0.30625 D5 1.42504 0.00039 0.15704 0.11005 0.26529 1.69033 D6 -2.62633 0.00040 0.14110 0.10065 0.24225 -2.38408 D7 -2.67387 -0.00028 0.12392 0.09297 0.21862 -2.45525 D8 -0.67272 0.00000 0.12959 0.08699 0.21404 -0.45867 D9 1.55910 0.00000 0.11365 0.07760 0.19101 1.75011 D10 1.42310 -0.00022 0.12780 0.09568 0.22312 1.64622 D11 -2.85893 0.00007 0.13348 0.08970 0.21854 -2.64039 D12 -0.62711 0.00007 0.11754 0.08030 0.19550 -0.43161 D13 1.00744 -0.00020 0.01477 0.00602 0.02863 1.03606 D14 3.08517 -0.00022 0.01875 0.00737 0.03399 3.11916 D15 -1.08987 -0.00019 0.01444 0.00740 0.02970 -1.06017 D16 3.04657 0.00020 0.03178 0.02357 0.04792 3.09449 D17 -1.15888 0.00017 0.03577 0.02493 0.05328 -1.10560 D18 0.94927 0.00021 0.03146 0.02496 0.04899 0.99826 D19 -1.07516 0.00015 0.03073 0.02279 0.05309 -1.02207 D20 1.00258 0.00012 0.03472 0.02415 0.05845 1.06103 D21 3.11073 0.00015 0.03041 0.02418 0.05416 -3.11830 D22 0.40401 0.00041 0.24234 0.13988 0.37862 0.78263 D23 -0.78610 0.00005 -0.14762 -0.06579 -0.20564 -0.99174 D24 0.83314 -0.00003 -0.00304 -0.02862 -0.04632 0.78682 D25 -1.17993 -0.00031 -0.00708 -0.02659 -0.03896 -1.21889 D26 2.96929 -0.00026 -0.00032 -0.02264 -0.02938 2.93991 D27 -1.13627 0.00029 0.01407 0.01877 0.02954 -1.10674 D28 0.96336 0.00019 0.01377 0.01814 0.02860 0.99196 D29 3.07006 0.00024 0.01587 0.01812 0.03069 3.10076 D30 -3.10230 -0.00018 0.00020 -0.00122 0.00326 -3.09904 D31 -1.00267 -0.00027 -0.00011 -0.00184 0.00233 -1.00034 D32 1.10403 -0.00022 0.00200 -0.00186 0.00442 1.10845 D33 1.07800 0.00011 0.00138 0.00771 0.00811 1.08612 D34 -3.10555 0.00002 0.00107 0.00708 0.00718 -3.09838 D35 -0.99885 0.00007 0.00318 0.00707 0.00927 -0.98958 Item Value Threshold Converged? Maximum Force 0.005093 0.000450 NO RMS Force 0.000822 0.000300 NO Maximum Displacement 0.447393 0.001800 NO RMS Displacement 0.130158 0.001200 NO Predicted change in Energy=-7.130482D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028095 0.042730 -0.082536 2 8 0 0.087084 0.404357 1.313157 3 8 0 1.291159 -0.284674 1.732221 4 8 0 2.151064 0.004756 0.665415 5 6 0 1.377387 -0.514081 -0.420604 6 1 0 1.360660 -1.607617 -0.345908 7 6 0 1.970712 -0.068471 -1.736862 8 1 0 1.352796 -0.430408 -2.560643 9 1 0 2.026924 1.019816 -1.791879 10 1 0 2.973764 -0.478922 -1.863980 11 6 0 -1.177903 -0.909948 -0.345750 12 1 0 -2.123906 -0.462564 -0.038706 13 1 0 -1.249371 -1.143815 -1.412405 14 1 0 -1.039997 -1.840398 0.208592 15 1 0 -0.176785 0.985122 -0.619020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.446374 0.000000 3 O 2.267370 1.449198 0.000000 4 O 2.304259 2.199833 1.400458 0.000000 5 C 1.549098 2.348262 2.166730 1.430807 0.000000 6 H 2.172936 2.902160 2.464474 2.060889 1.096212 7 C 2.596996 3.615832 3.541621 2.410151 1.511006 8 H 2.876062 4.159950 4.295780 3.351724 2.141816 9 H 2.845989 3.712549 3.829142 2.661588 2.157576 10 H 3.529422 4.382614 3.975117 2.703446 2.152438 11 C 1.516224 2.465677 3.287127 3.597383 2.586855 12 H 2.156308 2.732683 3.851038 4.357699 3.522435 13 H 2.160546 3.407585 4.132928 4.147230 2.877515 14 H 2.157515 2.743957 3.189986 3.714318 2.828206 15 H 1.094545 2.034754 3.048865 2.833686 2.168509 6 7 8 9 10 6 H 0.000000 7 C 2.162380 0.000000 8 H 2.508174 1.091527 0.000000 9 H 3.072156 1.091125 1.774428 0.000000 10 H 2.486081 1.091211 1.765001 1.774237 0.000000 11 C 2.632688 3.543594 3.397080 4.010760 4.441525 12 H 3.680723 4.450274 4.295190 4.743464 5.414622 13 H 2.857410 3.410363 2.932350 3.944542 4.298938 14 H 2.474836 3.998610 3.922014 4.646365 4.717992 15 H 3.026653 2.640336 2.848376 2.496625 3.690435 11 12 13 14 15 11 C 0.000000 12 H 1.090573 0.000000 13 H 1.094328 1.765209 0.000000 14 H 1.091811 1.770436 1.776710 0.000000 15 H 2.160603 2.494762 2.512424 3.068166 0.000000 Stoichiometry C4H8O3 Framework group C1[X(C4H8O3)] Deg. of freedom 39 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 -0.585955 -0.515190 -0.396173 2 8 0 -1.178867 0.793798 -0.560499 3 8 0 -0.413859 1.617536 0.354048 4 8 0 0.890067 1.190997 0.072758 5 6 0 0.749691 -0.210066 0.326777 6 1 0 0.619127 -0.357768 1.405118 7 6 0 1.965006 -0.951318 -0.179874 8 1 0 1.834227 -2.023571 -0.023017 9 1 0 2.118841 -0.768346 -1.244491 10 1 0 2.858633 -0.639072 0.362965 11 6 0 -1.501572 -1.484285 0.325932 12 1 0 -2.436246 -1.608698 -0.222024 13 1 0 -1.031258 -2.468600 0.412439 14 1 0 -1.734772 -1.118013 1.327688 15 1 0 -0.370299 -0.869422 -1.409109 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3635480 3.0025877 1.8086595 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 251 symmetry adapted cartesian basis functions of A symmetry. There are 237 symmetry adapted basis functions of A symmetry. 237 basis functions, 358 primitive gaussians, 251 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 339.0705381857 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 237 RedAO= T EigKep= 4.08D-05 NBF= 237 NBsUse= 237 1.00D-06 EigRej= -1.00D+00 NBFU= 237 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269104/Gau-91252.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999157 0.001046 0.009595 -0.039900 Ang= 4.71 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. SCF Done: E(RB3LYP) = -382.859054894 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0035 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 -0.001337402 0.003645319 -0.002734214 2 8 -0.009062171 -0.000631061 -0.002723191 3 8 -0.001820534 0.001719659 0.012344841 4 8 0.011976349 -0.005735981 -0.009275025 5 6 -0.000855709 -0.000021627 -0.001398369 6 1 0.000465347 0.000730847 0.000269881 7 6 0.001112751 0.001114094 0.000501396 8 1 -0.000172226 0.000112844 -0.000289256 9 1 -0.000063344 0.000214183 -0.000173496 10 1 -0.000136730 0.000146467 -0.000095841 11 6 0.000221116 -0.001646316 0.002111727 12 1 -0.000065577 0.000167736 0.000032972 13 1 0.000734730 0.000116175 0.000230592 14 1 -0.000327193 -0.000193234 -0.000229137 15 1 -0.000669408 0.000260895 0.001427119 ------------------------------------------------------------------- Cartesian Forces: Max 0.012344841 RMS 0.003498010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011934874 RMS 0.002047673 Search for a local minimum. Step number 5 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -3.89D-04 DEPred=-7.13D-04 R= 5.46D-01 TightC=F SS= 1.41D+00 RLast= 1.06D+00 DXNew= 1.6162D+00 3.1812D+00 Trust test= 5.46D-01 RLast= 1.06D+00 DXMaxT set to 1.62D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00174 0.00490 0.00620 0.02958 0.04010 Eigenvalues --- 0.04449 0.04751 0.05588 0.05675 0.05716 Eigenvalues --- 0.05726 0.05878 0.07972 0.08952 0.12847 Eigenvalues --- 0.15950 0.16000 0.16001 0.16006 0.16032 Eigenvalues --- 0.16112 0.16123 0.19050 0.26370 0.28107 Eigenvalues --- 0.30204 0.30501 0.31533 0.33811 0.34246 Eigenvalues --- 0.34496 0.34520 0.34569 0.34708 0.34744 Eigenvalues --- 0.35084 0.37421 0.40343 0.57578 RFO step: Lambda=-1.39622722D-03 EMin= 1.73849305D-03 Quartic linear search produced a step of -0.31898. Iteration 1 RMS(Cart)= 0.02839826 RMS(Int)= 0.00205328 Iteration 2 RMS(Cart)= 0.00091799 RMS(Int)= 0.00184630 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00184630 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00184630 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73325 -0.00040 -0.00883 0.00633 -0.00078 2.73248 R2 2.92737 0.00395 -0.00708 0.01251 0.00655 2.93393 R3 2.86525 0.00018 0.00100 -0.00137 -0.00037 2.86488 R4 2.06839 -0.00038 0.00126 -0.00081 0.00045 2.06884 R5 2.73859 0.00683 0.01807 -0.01137 0.00633 2.74492 R6 2.64648 0.01193 0.00481 0.01270 0.01617 2.66265 R7 2.70383 0.00084 -0.00218 0.00636 0.00291 2.70674 R8 2.07154 -0.00072 -0.00080 0.00347 0.00267 2.07421 R9 2.85539 0.00081 0.00075 -0.00198 -0.00123 2.85416 R10 2.06269 0.00028 0.00002 -0.00011 -0.00010 2.06259 R11 2.06193 0.00022 -0.00010 0.00072 0.00062 2.06255 R12 2.06209 -0.00017 -0.00006 -0.00049 -0.00056 2.06153 R13 2.06088 0.00014 -0.00029 0.00122 0.00094 2.06182 R14 2.06798 -0.00030 -0.00078 0.00022 -0.00056 2.06742 R15 2.06322 0.00001 -0.00031 0.00042 0.00011 2.06334 A1 1.80103 0.00223 0.00277 -0.00374 0.00430 1.80534 A2 1.96600 -0.00116 -0.01607 0.00731 -0.01101 1.95499 A3 1.84265 -0.00081 0.01352 -0.01205 0.00016 1.84281 A4 2.00899 -0.00238 0.00302 -0.01109 -0.01016 1.99883 A5 1.90261 0.00106 -0.00413 0.01593 0.01097 1.91359 A6 1.93144 0.00122 0.00192 0.00335 0.00651 1.93795 A7 1.79910 0.00055 0.01431 -0.00413 0.02074 1.81984 A8 1.76361 0.00078 0.01843 -0.00403 0.01999 1.78360 A9 1.74288 -0.00039 0.01115 0.01571 0.02847 1.77135 A10 1.76666 0.00225 -0.00342 0.01897 0.01884 1.78549 A11 1.90694 -0.00151 0.00293 -0.00571 -0.00211 1.90483 A12 2.02681 0.00035 -0.00108 -0.00266 -0.00625 2.02056 A13 1.89469 -0.00057 0.00178 -0.00038 0.00050 1.89520 A14 1.91977 -0.00180 -0.00498 -0.00443 -0.01037 1.90939 A15 1.93857 0.00124 0.00409 -0.00388 0.00089 1.93946 A16 1.91490 0.00012 0.00036 -0.00219 -0.00182 1.91308 A17 1.93724 0.00008 -0.00014 0.00004 -0.00010 1.93714 A18 1.92996 0.00020 -0.00043 0.00209 0.00166 1.93163 A19 1.89846 -0.00021 0.00012 -0.00009 0.00003 1.89849 A20 1.88360 -0.00008 0.00033 -0.00006 0.00027 1.88387 A21 1.89857 -0.00011 -0.00023 0.00020 -0.00003 1.89854 A22 1.92962 -0.00007 -0.00066 0.00166 0.00101 1.93063 A23 1.93158 -0.00102 -0.00243 -0.00133 -0.00375 1.92783 A24 1.93001 0.00080 0.00079 0.00115 0.00193 1.93194 A25 1.88120 0.00049 0.00020 0.00112 0.00134 1.88254 A26 1.89254 -0.00015 0.00020 0.00039 0.00060 1.89313 A27 1.89759 -0.00004 0.00195 -0.00305 -0.00110 1.89650 D1 -0.27284 0.00136 0.12222 -0.11037 0.01160 -0.26124 D2 1.90443 -0.00072 0.11869 -0.12228 -0.00420 1.90023 D3 -2.26904 -0.00042 0.12020 -0.12184 -0.00242 -2.27146 D4 -0.30625 -0.00044 -0.08608 0.11863 0.03204 -0.27421 D5 1.69033 -0.00059 -0.08462 0.12504 0.04080 1.73112 D6 -2.38408 0.00007 -0.07727 0.11263 0.03524 -2.34884 D7 -2.45525 0.00081 -0.06974 0.11865 0.04858 -2.40666 D8 -0.45867 0.00066 -0.06828 0.12506 0.05734 -0.40133 D9 1.75011 0.00132 -0.06093 0.11265 0.05178 1.80189 D10 1.64622 0.00010 -0.07117 0.10953 0.03862 1.68484 D11 -2.64039 -0.00005 -0.06971 0.11594 0.04738 -2.59301 D12 -0.43161 0.00061 -0.06236 0.10353 0.04182 -0.38979 D13 1.03606 -0.00024 -0.00913 0.02660 0.01543 1.05150 D14 3.11916 -0.00032 -0.01084 0.02822 0.01534 3.13450 D15 -1.06017 -0.00052 -0.00947 0.02427 0.01276 -1.04741 D16 3.09449 0.00012 -0.01529 0.01916 0.00577 3.10026 D17 -1.10560 0.00003 -0.01700 0.02078 0.00568 -1.09992 D18 0.99826 -0.00017 -0.01563 0.01684 0.00311 1.00136 D19 -1.02207 0.00071 -0.01693 0.03482 0.01803 -1.00404 D20 1.06103 0.00062 -0.01864 0.03644 0.01793 1.07896 D21 -3.11830 0.00043 -0.01728 0.03249 0.01536 -3.10294 D22 0.78263 -0.00449 -0.12077 0.06270 -0.05730 0.72533 D23 -0.99174 0.00524 0.06560 0.01766 0.08161 -0.91013 D24 0.78682 -0.00337 0.01478 -0.08454 -0.06659 0.72023 D25 -1.21889 -0.00251 0.01243 -0.08678 -0.07323 -1.29212 D26 2.93991 -0.00255 0.00937 -0.07901 -0.06826 2.87165 D27 -1.10674 0.00092 -0.00942 0.01552 0.00690 -1.09984 D28 0.99196 0.00079 -0.00912 0.01400 0.00567 0.99763 D29 3.10076 0.00083 -0.00979 0.01567 0.00668 3.10744 D30 -3.09904 -0.00089 -0.00104 -0.00390 -0.00596 -3.10500 D31 -1.00034 -0.00103 -0.00074 -0.00542 -0.00718 -1.00752 D32 1.10845 -0.00098 -0.00141 -0.00375 -0.00617 1.10228 D33 1.08612 0.00021 -0.00259 0.00200 -0.00037 1.08574 D34 -3.09838 0.00007 -0.00229 0.00048 -0.00160 -3.09997 D35 -0.98958 0.00012 -0.00296 0.00215 -0.00059 -0.99017 Item Value Threshold Converged? Maximum Force 0.011935 0.000450 NO RMS Force 0.002048 0.000300 NO Maximum Displacement 0.105465 0.001800 NO RMS Displacement 0.028472 0.001200 NO Predicted change in Energy=-9.294915D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032450 0.046440 -0.097366 2 8 0 0.081280 0.423360 1.293967 3 8 0 1.287506 -0.246011 1.748779 4 8 0 2.163593 -0.051053 0.662599 5 6 0 1.371284 -0.526336 -0.431917 6 1 0 1.333003 -1.622338 -0.386120 7 6 0 1.979172 -0.056823 -1.732380 8 1 0 1.357551 -0.385622 -2.567124 9 1 0 2.054773 1.031707 -1.758102 10 1 0 2.975005 -0.481291 -1.867446 11 6 0 -1.178145 -0.918038 -0.332974 12 1 0 -2.126973 -0.466620 -0.039066 13 1 0 -1.245382 -1.180247 -1.392987 14 1 0 -1.036883 -1.833493 0.245097 15 1 0 -0.187843 0.982251 -0.643869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.445964 0.000000 3 O 2.288245 1.452547 0.000000 4 O 2.325867 2.227043 1.409015 0.000000 5 C 1.552567 2.354720 2.200235 1.432346 0.000000 6 H 2.175468 2.928205 2.540500 2.063644 1.097626 7 C 2.594331 3.604351 3.554245 2.402076 1.510356 8 H 2.866790 4.146245 4.318729 3.345558 2.139883 9 H 2.843465 3.685090 3.810442 2.654055 2.157179 10 H 3.529372 4.380248 3.997511 2.691584 2.152834 11 C 1.516030 2.456102 3.296172 3.593055 2.581241 12 H 2.157233 2.728630 3.860534 4.367377 3.520752 13 H 2.157452 3.398722 4.142344 4.137829 2.863249 14 H 2.158776 2.728333 3.191229 3.687065 2.822458 15 H 1.094785 2.034698 3.067580 2.881637 2.179825 6 7 8 9 10 6 H 0.000000 7 C 2.163513 0.000000 8 H 2.507360 1.091476 0.000000 9 H 3.073637 1.091455 1.774670 0.000000 10 H 2.488471 1.090917 1.764896 1.774245 0.000000 11 C 2.608588 3.559309 3.421206 4.035375 4.449045 12 H 3.664364 4.460456 4.305758 4.763094 5.419720 13 H 2.803087 3.431475 2.963999 3.989620 4.304104 14 H 2.461581 4.020393 3.967144 4.666959 4.731441 15 H 3.027094 2.638274 2.821034 2.504653 3.693603 11 12 13 14 15 11 C 0.000000 12 H 1.091070 0.000000 13 H 1.094030 1.766230 0.000000 14 H 1.091870 1.771267 1.775815 0.000000 15 H 2.165283 2.495043 2.521104 3.072384 0.000000 Stoichiometry C4H8O3 Framework group C1[X(C4H8O3)] Deg. of freedom 39 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 -0.588289 -0.523813 -0.399756 2 8 0 -1.170805 0.787759 -0.576574 3 8 0 -0.410644 1.640964 0.320136 4 8 0 0.906228 1.179302 0.125102 5 6 0 0.748529 -0.229115 0.332730 6 1 0 0.618065 -0.411920 1.407134 7 6 0 1.962314 -0.953649 -0.199202 8 1 0 1.829416 -2.030034 -0.076507 9 1 0 2.114150 -0.736875 -1.258082 10 1 0 2.857567 -0.660759 0.351105 11 6 0 -1.518472 -1.463386 0.342072 12 1 0 -2.452091 -1.592893 -0.207489 13 1 0 -1.056303 -2.448519 0.455269 14 1 0 -1.752451 -1.071207 1.333853 15 1 0 -0.381083 -0.892213 -1.409658 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3533053 2.9805513 1.8036892 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 251 symmetry adapted cartesian basis functions of A symmetry. There are 237 symmetry adapted basis functions of A symmetry. 237 basis functions, 358 primitive gaussians, 251 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 338.2137910713 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 237 RedAO= T EigKep= 4.06D-05 NBF= 237 NBsUse= 237 1.00D-06 EigRej= -1.00D+00 NBFU= 237 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269104/Gau-91252.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999994 0.000979 0.000535 0.003407 Ang= 0.41 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. SCF Done: E(RB3LYP) = -382.860132070 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0036 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 0.001653925 0.000913785 0.001514500 2 8 -0.005101796 0.002772879 -0.002884485 3 8 -0.002549125 -0.002712080 0.005446623 4 8 0.006278771 -0.000388215 -0.007614741 5 6 -0.001306606 -0.001697500 0.002300007 6 1 0.000065132 0.001327262 0.000198018 7 6 0.001309081 0.000982958 -0.000215199 8 1 -0.000098757 0.000031176 -0.000472258 9 1 -0.000117984 -0.000072708 0.000032970 10 1 0.000030923 0.000078333 -0.000121519 11 6 -0.000476765 -0.001135954 0.000821236 12 1 0.000233895 0.000074273 -0.000085828 13 1 0.000263254 -0.000071840 -0.000067191 14 1 -0.000013786 0.000155548 -0.000156602 15 1 -0.000170163 -0.000257916 0.001304468 ------------------------------------------------------------------- Cartesian Forces: Max 0.007614741 RMS 0.002149157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007097661 RMS 0.001193248 Search for a local minimum. Step number 6 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.08D-03 DEPred=-9.29D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 2.17D-01 DXNew= 2.7181D+00 6.5106D-01 Trust test= 1.16D+00 RLast= 2.17D-01 DXMaxT set to 1.62D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00147 0.00491 0.00620 0.03177 0.04106 Eigenvalues --- 0.04271 0.04862 0.05651 0.05702 0.05716 Eigenvalues --- 0.05882 0.06048 0.07972 0.08888 0.12958 Eigenvalues --- 0.15976 0.15996 0.16002 0.16006 0.16039 Eigenvalues --- 0.16092 0.16131 0.18902 0.26726 0.28293 Eigenvalues --- 0.30215 0.30457 0.31574 0.33802 0.34280 Eigenvalues --- 0.34479 0.34520 0.34564 0.34710 0.34795 Eigenvalues --- 0.35087 0.37077 0.38782 0.49743 RFO step: Lambda=-7.26535266D-04 EMin= 1.46679160D-03 Quartic linear search produced a step of 0.27007. Iteration 1 RMS(Cart)= 0.07052623 RMS(Int)= 0.00302127 Iteration 2 RMS(Cart)= 0.00324529 RMS(Int)= 0.00081036 Iteration 3 RMS(Cart)= 0.00000622 RMS(Int)= 0.00081035 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00081035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73248 -0.00222 -0.00021 -0.00111 -0.00180 2.73068 R2 2.93393 0.00094 0.00177 0.01007 0.01088 2.94480 R3 2.86488 0.00054 -0.00010 0.00018 0.00008 2.86496 R4 2.06884 -0.00085 0.00012 -0.00309 -0.00296 2.06588 R5 2.74492 0.00368 0.00171 -0.01058 -0.00829 2.73662 R6 2.66265 0.00710 0.00437 0.01835 0.02367 2.68633 R7 2.70674 -0.00191 0.00079 -0.00176 -0.00098 2.70577 R8 2.07421 -0.00132 0.00072 -0.00117 -0.00044 2.07377 R9 2.85416 0.00144 -0.00033 0.00257 0.00223 2.85639 R10 2.06259 0.00041 -0.00003 0.00089 0.00086 2.06346 R11 2.06255 -0.00008 0.00017 -0.00000 0.00017 2.06272 R12 2.06153 0.00001 -0.00015 0.00008 -0.00007 2.06146 R13 2.06182 -0.00019 0.00025 0.00000 0.00026 2.06208 R14 2.06742 0.00007 -0.00015 0.00061 0.00046 2.06787 R15 2.06334 -0.00022 0.00003 -0.00035 -0.00032 2.06302 A1 1.80534 0.00212 0.00116 0.00086 -0.00057 1.80476 A2 1.95499 -0.00093 -0.00297 0.00897 0.00729 1.96228 A3 1.84281 -0.00072 0.00004 -0.01832 -0.01787 1.82494 A4 1.99883 -0.00134 -0.00274 -0.01084 -0.01272 1.98611 A5 1.91359 0.00005 0.00296 0.01365 0.01715 1.93074 A6 1.93795 0.00091 0.00176 0.00486 0.00606 1.94400 A7 1.81984 -0.00179 0.00560 -0.02097 -0.01881 1.80103 A8 1.78360 0.00061 0.00540 -0.00882 -0.00469 1.77891 A9 1.77135 -0.00225 0.00769 -0.00343 0.00221 1.77356 A10 1.78549 0.00141 0.00509 0.01200 0.01480 1.80030 A11 1.90483 -0.00062 -0.00057 -0.00347 -0.00404 1.90079 A12 2.02056 0.00009 -0.00169 -0.00034 -0.00082 2.01974 A13 1.89520 0.00002 0.00014 0.00164 0.00206 1.89726 A14 1.90939 -0.00155 -0.00280 -0.00869 -0.01037 1.89903 A15 1.93946 0.00067 0.00024 -0.00021 -0.00048 1.93898 A16 1.91308 0.00036 -0.00049 0.00040 -0.00009 1.91299 A17 1.93714 -0.00023 -0.00003 -0.00202 -0.00204 1.93509 A18 1.93163 0.00020 0.00045 0.00272 0.00317 1.93479 A19 1.89849 -0.00013 0.00001 -0.00038 -0.00038 1.89811 A20 1.88387 -0.00019 0.00007 -0.00056 -0.00049 1.88338 A21 1.89854 -0.00001 -0.00001 -0.00017 -0.00018 1.89836 A22 1.93063 -0.00015 0.00027 0.00084 0.00111 1.93174 A23 1.92783 -0.00025 -0.00101 -0.00061 -0.00162 1.92621 A24 1.93194 0.00009 0.00052 -0.00083 -0.00031 1.93163 A25 1.88254 0.00021 0.00036 0.00198 0.00234 1.88488 A26 1.89313 0.00010 0.00016 0.00189 0.00205 1.89519 A27 1.89650 0.00001 -0.00030 -0.00323 -0.00353 1.89297 D1 -0.26124 -0.00027 0.00313 -0.12775 -0.12426 -0.38550 D2 1.90023 -0.00105 -0.00113 -0.13535 -0.13603 1.76420 D3 -2.27146 -0.00093 -0.00065 -0.13603 -0.13600 -2.40746 D4 -0.27421 -0.00069 0.00865 0.11438 0.12385 -0.15036 D5 1.73112 -0.00024 0.01102 0.12065 0.13173 1.86285 D6 -2.34884 0.00022 0.00952 0.11714 0.12701 -2.22183 D7 -2.40666 -0.00023 0.01312 0.10886 0.12243 -2.28423 D8 -0.40133 0.00022 0.01549 0.11513 0.13032 -0.27102 D9 1.80189 0.00068 0.01399 0.11162 0.12560 1.92749 D10 1.68484 -0.00047 0.01043 0.09950 0.11014 1.79498 D11 -2.59301 -0.00002 0.01280 0.10577 0.11802 -2.47500 D12 -0.38979 0.00044 0.01130 0.10226 0.11330 -0.27649 D13 1.05150 -0.00061 0.00417 0.02471 0.02979 1.08129 D14 3.13450 -0.00061 0.00414 0.02732 0.03237 -3.11632 D15 -1.04741 -0.00069 0.00345 0.02233 0.02669 -1.02071 D16 3.10026 0.00054 0.00156 0.02481 0.02548 3.12574 D17 -1.09992 0.00054 0.00153 0.02742 0.02806 -1.07186 D18 1.00136 0.00045 0.00084 0.02243 0.02238 1.02374 D19 -1.00404 0.00031 0.00487 0.03874 0.04358 -0.96046 D20 1.07896 0.00031 0.00484 0.04135 0.04616 1.12512 D21 -3.10294 0.00022 0.00415 0.03636 0.04048 -3.06246 D22 0.72533 -0.00031 -0.01548 0.09613 0.07995 0.80528 D23 -0.91013 0.00042 0.02204 -0.01932 0.00372 -0.90641 D24 0.72023 -0.00071 -0.01798 -0.06433 -0.08316 0.63708 D25 -1.29212 -0.00069 -0.01978 -0.06677 -0.08654 -1.37867 D26 2.87165 -0.00058 -0.01844 -0.06223 -0.08094 2.79071 D27 -1.09984 0.00037 0.00186 0.00440 0.00560 -1.09423 D28 0.99763 0.00029 0.00153 0.00290 0.00378 1.00141 D29 3.10744 0.00026 0.00180 0.00316 0.00431 3.11175 D30 -3.10500 -0.00039 -0.00161 -0.00456 -0.00543 -3.11043 D31 -1.00752 -0.00047 -0.00194 -0.00606 -0.00726 -1.01478 D32 1.10228 -0.00050 -0.00167 -0.00579 -0.00672 1.09556 D33 1.08574 0.00017 -0.00010 -0.00084 -0.00102 1.08472 D34 -3.09997 0.00010 -0.00043 -0.00233 -0.00285 -3.10282 D35 -0.99017 0.00006 -0.00016 -0.00207 -0.00231 -0.99248 Item Value Threshold Converged? Maximum Force 0.007098 0.000450 NO RMS Force 0.001193 0.000300 NO Maximum Displacement 0.218501 0.001800 NO RMS Displacement 0.070430 0.001200 NO Predicted change in Energy=-3.806379D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041353 0.053388 -0.130094 2 8 0 0.106898 0.515228 1.231079 3 8 0 1.219823 -0.267858 1.726391 4 8 0 2.154852 -0.155678 0.661535 5 6 0 1.358732 -0.544156 -0.463372 6 1 0 1.283369 -1.638831 -0.479942 7 6 0 2.010506 -0.024562 -1.724308 8 1 0 1.396822 -0.286474 -2.588665 9 1 0 2.119172 1.060920 -1.687045 10 1 0 2.995763 -0.471310 -1.864671 11 6 0 -1.180736 -0.934710 -0.284845 12 1 0 -2.132621 -0.469194 -0.024189 13 1 0 -1.246277 -1.281144 -1.320759 14 1 0 -1.029190 -1.801941 0.360723 15 1 0 -0.220268 0.962208 -0.710748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.445014 0.000000 3 O 2.267223 1.448157 0.000000 4 O 2.343865 2.229038 1.421543 0.000000 5 C 1.558324 2.358081 2.211493 1.431830 0.000000 6 H 2.177358 2.991931 2.598367 2.064508 1.097391 7 C 2.599562 3.556601 3.548478 2.393799 1.511538 8 H 2.868524 4.110605 4.318725 3.339987 2.141196 9 H 2.847295 3.586429 3.771741 2.645224 2.156829 10 H 3.536685 4.347697 4.011370 2.681132 2.156111 11 C 1.516074 2.461372 3.201944 3.553685 2.575520 12 H 2.158172 2.749587 3.787340 4.353267 3.519665 13 H 2.156502 3.401458 4.048892 4.094367 2.839778 14 H 2.158464 2.723507 3.045738 3.597053 2.821937 15 H 1.093217 2.019287 3.086514 2.962098 2.196262 6 7 8 9 10 6 H 0.000000 7 C 2.164033 0.000000 8 H 2.507679 1.091933 0.000000 9 H 3.073161 1.091544 1.774874 0.000000 10 H 2.492563 1.090878 1.764920 1.774173 0.000000 11 C 2.570149 3.617244 3.517329 4.103426 4.489291 12 H 3.639334 4.500400 4.366565 4.814985 5.448642 13 H 2.689614 3.514042 3.095630 4.116513 4.352766 14 H 2.466020 4.092210 4.108657 4.722447 4.787818 15 H 3.013237 2.641472 2.775024 2.536904 3.705316 11 12 13 14 15 11 C 0.000000 12 H 1.091206 0.000000 13 H 1.094272 1.768039 0.000000 14 H 1.091701 1.772549 1.773623 0.000000 15 H 2.168454 2.485431 2.541149 3.072934 0.000000 Stoichiometry C4H8O3 Framework group C1[X(C4H8O3)] Deg. of freedom 39 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 -0.577247 -0.547658 -0.408571 2 8 0 -1.117357 0.765877 -0.674980 3 8 0 -0.468268 1.597535 0.317083 4 8 0 0.885090 1.174763 0.214757 5 6 0 0.754037 -0.245291 0.342847 6 1 0 0.627257 -0.492675 1.404447 7 6 0 1.991484 -0.902007 -0.224777 8 1 0 1.891470 -1.987569 -0.162561 9 1 0 2.135601 -0.622194 -1.269958 10 1 0 2.878414 -0.613850 0.341206 11 6 0 -1.537780 -1.419942 0.375634 12 1 0 -2.456503 -1.585933 -0.189278 13 1 0 -1.085903 -2.395301 0.580360 14 1 0 -1.794527 -0.951271 1.327601 15 1 0 -0.374492 -0.967223 -1.397499 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4161333 2.9104838 1.8356735 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 251 symmetry adapted cartesian basis functions of A symmetry. There are 237 symmetry adapted basis functions of A symmetry. 237 basis functions, 358 primitive gaussians, 251 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 338.3218927607 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 237 RedAO= T EigKep= 3.60D-05 NBF= 237 NBsUse= 237 1.00D-06 EigRej= -1.00D+00 NBFU= 237 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269104/Gau-91252.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999971 0.001030 0.006135 -0.004327 Ang= 0.87 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. SCF Done: E(RB3LYP) = -382.860624371 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0037 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 0.001747439 0.001447034 0.002622303 2 8 -0.001962380 0.000084738 -0.003386722 3 8 -0.001128472 -0.001387250 0.004076691 4 8 0.001808631 -0.000152700 -0.003780585 5 6 -0.000709592 -0.001162008 0.001249755 6 1 0.000033189 0.001239980 0.000172529 7 6 0.000511159 0.000770532 -0.000953779 8 1 0.000120328 0.000017824 -0.000442338 9 1 -0.000132883 -0.000158532 0.000096219 10 1 0.000096721 0.000018294 0.000091712 11 6 -0.001034278 -0.000503671 0.000478269 12 1 0.000229126 -0.000048841 -0.000082257 13 1 0.000113058 0.000020180 0.000019115 14 1 0.000169814 0.000216726 -0.000050825 15 1 0.000138140 -0.000402306 -0.000110090 ------------------------------------------------------------------- Cartesian Forces: Max 0.004076691 RMS 0.001279624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003547763 RMS 0.000651641 Search for a local minimum. Step number 7 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 DE= -4.92D-04 DEPred=-3.81D-04 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 4.78D-01 DXNew= 2.7181D+00 1.4329D+00 Trust test= 1.29D+00 RLast= 4.78D-01 DXMaxT set to 1.62D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00138 0.00490 0.00618 0.03030 0.04126 Eigenvalues --- 0.04265 0.04987 0.05646 0.05702 0.05720 Eigenvalues --- 0.05876 0.06080 0.07899 0.08768 0.13112 Eigenvalues --- 0.15898 0.15998 0.16003 0.16018 0.16073 Eigenvalues --- 0.16106 0.16400 0.18543 0.26115 0.28330 Eigenvalues --- 0.29953 0.30326 0.31207 0.31896 0.33909 Eigenvalues --- 0.34282 0.34510 0.34522 0.34586 0.34709 Eigenvalues --- 0.34830 0.35145 0.37972 0.49123 RFO step: Lambda=-1.28852449D-04 EMin= 1.38462516D-03 Quartic linear search produced a step of 0.40489. Iteration 1 RMS(Cart)= 0.03272640 RMS(Int)= 0.00068334 Iteration 2 RMS(Cart)= 0.00063173 RMS(Int)= 0.00042413 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00042413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73068 -0.00245 -0.00073 -0.00933 -0.01036 2.72033 R2 2.94480 -0.00021 0.00440 -0.00269 0.00118 2.94598 R3 2.86496 0.00056 0.00003 0.00219 0.00223 2.86719 R4 2.06588 -0.00030 -0.00120 -0.00047 -0.00167 2.06421 R5 2.73662 0.00164 -0.00336 0.00524 0.00217 2.73879 R6 2.68633 0.00355 0.00959 0.00870 0.01885 2.70518 R7 2.70577 -0.00100 -0.00039 -0.00285 -0.00322 2.70255 R8 2.07377 -0.00124 -0.00018 -0.00419 -0.00437 2.06940 R9 2.85639 0.00149 0.00090 0.00548 0.00638 2.86278 R10 2.06346 0.00028 0.00035 0.00078 0.00113 2.06459 R11 2.06272 -0.00017 0.00007 -0.00067 -0.00060 2.06212 R12 2.06146 0.00007 -0.00003 0.00033 0.00030 2.06176 R13 2.06208 -0.00024 0.00010 -0.00087 -0.00077 2.06131 R14 2.06787 -0.00003 0.00019 -0.00032 -0.00014 2.06773 R15 2.06302 -0.00018 -0.00013 -0.00065 -0.00077 2.06224 A1 1.80476 0.00093 -0.00023 0.00463 0.00301 1.80777 A2 1.96228 -0.00085 0.00295 -0.00732 -0.00366 1.95862 A3 1.82494 0.00006 -0.00724 0.00700 -0.00002 1.82492 A4 1.98611 0.00005 -0.00515 0.00206 -0.00261 1.98350 A5 1.93074 -0.00047 0.00694 -0.00556 0.00165 1.93239 A6 1.94400 0.00030 0.00245 -0.00029 0.00185 1.94585 A7 1.80103 0.00030 -0.00762 0.00305 -0.00636 1.79467 A8 1.77891 -0.00116 -0.00190 -0.00439 -0.00671 1.77219 A9 1.77356 -0.00028 0.00090 0.00378 0.00370 1.77726 A10 1.80030 0.00021 0.00599 -0.00123 0.00357 1.80387 A11 1.90079 -0.00004 -0.00164 0.00078 -0.00078 1.90000 A12 2.01974 -0.00008 -0.00033 0.00030 0.00052 2.02026 A13 1.89726 -0.00009 0.00083 -0.00028 0.00071 1.89796 A14 1.89903 -0.00024 -0.00420 -0.00271 -0.00630 1.89273 A15 1.93898 0.00023 -0.00019 0.00274 0.00228 1.94126 A16 1.91299 0.00059 -0.00004 0.00505 0.00502 1.91800 A17 1.93509 -0.00029 -0.00083 -0.00270 -0.00353 1.93156 A18 1.93479 -0.00014 0.00128 -0.00174 -0.00046 1.93433 A19 1.89811 -0.00011 -0.00015 0.00030 0.00015 1.89826 A20 1.88338 -0.00016 -0.00020 -0.00029 -0.00050 1.88288 A21 1.89836 0.00011 -0.00007 -0.00056 -0.00064 1.89772 A22 1.93174 0.00001 0.00045 0.00089 0.00135 1.93309 A23 1.92621 -0.00008 -0.00066 -0.00084 -0.00150 1.92471 A24 1.93163 -0.00029 -0.00013 -0.00315 -0.00328 1.92835 A25 1.88488 0.00008 0.00095 0.00102 0.00197 1.88685 A26 1.89519 0.00015 0.00083 0.00138 0.00221 1.89739 A27 1.89297 0.00014 -0.00143 0.00083 -0.00061 1.89236 D1 -0.38550 -0.00039 -0.05031 0.00104 -0.04910 -0.43460 D2 1.76420 -0.00020 -0.05508 0.00250 -0.05236 1.71184 D3 -2.40746 -0.00027 -0.05506 0.00257 -0.05214 -2.45960 D4 -0.15036 -0.00021 0.05014 0.00031 0.05090 -0.09946 D5 1.86285 -0.00023 0.05333 -0.00028 0.05312 1.91597 D6 -2.22183 -0.00002 0.05142 0.00432 0.05596 -2.16587 D7 -2.28423 0.00018 0.04957 0.00503 0.05484 -2.22939 D8 -0.27102 0.00016 0.05276 0.00444 0.05706 -0.21395 D9 1.92749 0.00037 0.05085 0.00904 0.05990 1.98739 D10 1.79498 0.00012 0.04459 0.00837 0.05306 1.84803 D11 -2.47500 0.00010 0.04778 0.00778 0.05528 -2.41971 D12 -0.27649 0.00031 0.04587 0.01238 0.05811 -0.21837 D13 1.08129 -0.00030 0.01206 0.00042 0.01298 1.09427 D14 -3.11632 -0.00025 0.01311 0.00172 0.01532 -3.10099 D15 -1.02071 -0.00032 0.01081 0.00018 0.01148 -1.00923 D16 3.12574 0.00033 0.01032 0.00265 0.01249 3.13823 D17 -1.07186 0.00038 0.01136 0.00396 0.01484 -1.05703 D18 1.02374 0.00032 0.00906 0.00241 0.01100 1.03473 D19 -0.96046 -0.00002 0.01765 -0.00347 0.01416 -0.94630 D20 1.12512 0.00003 0.01869 -0.00217 0.01651 1.14163 D21 -3.06246 -0.00003 0.01639 -0.00371 0.01266 -3.04980 D22 0.80528 -0.00035 0.03237 -0.00675 0.02516 0.83044 D23 -0.90641 0.00048 0.00151 0.00659 0.00867 -0.89774 D24 0.63708 0.00008 -0.03367 -0.00240 -0.03637 0.60071 D25 -1.37867 0.00006 -0.03504 -0.00257 -0.03752 -1.41618 D26 2.79071 -0.00002 -0.03277 -0.00411 -0.03694 2.75377 D27 -1.09423 -0.00005 0.00227 -0.01511 -0.01320 -1.10744 D28 1.00141 0.00001 0.00153 -0.01318 -0.01202 0.98940 D29 3.11175 -0.00014 0.00175 -0.01687 -0.01549 3.09626 D30 -3.11043 -0.00010 -0.00220 -0.01185 -0.01365 -3.12408 D31 -1.01478 -0.00004 -0.00294 -0.00992 -0.01246 -1.02724 D32 1.09556 -0.00020 -0.00272 -0.01361 -0.01593 1.07962 D33 1.08472 0.00002 -0.00041 -0.01145 -0.01190 1.07282 D34 -3.10282 0.00009 -0.00115 -0.00952 -0.01071 -3.11353 D35 -0.99248 -0.00007 -0.00094 -0.01321 -0.01418 -1.00667 Item Value Threshold Converged? Maximum Force 0.003548 0.000450 NO RMS Force 0.000652 0.000300 NO Maximum Displacement 0.103462 0.001800 NO RMS Displacement 0.032731 0.001200 NO Predicted change in Energy=-1.217240D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043777 0.054231 -0.144620 2 8 0 0.116357 0.546216 1.198722 3 8 0 1.188917 -0.278797 1.717809 4 8 0 2.146412 -0.204996 0.656206 5 6 0 1.351647 -0.554422 -0.480243 6 1 0 1.260931 -1.644844 -0.524383 7 6 0 2.025908 -0.009418 -1.722544 8 1 0 1.427913 -0.248143 -2.605176 9 1 0 2.137163 1.074112 -1.656531 10 1 0 3.012644 -0.455475 -1.855763 11 6 0 -1.184670 -0.939348 -0.259599 12 1 0 -2.135815 -0.466186 -0.012042 13 1 0 -1.251693 -1.323144 -1.282085 14 1 0 -1.026693 -1.782104 0.415473 15 1 0 -0.229752 0.948202 -0.744135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.439534 0.000000 3 O 2.258115 1.449305 0.000000 4 O 2.346370 2.231540 1.431519 0.000000 5 C 1.558946 2.357174 2.221235 1.430128 0.000000 6 H 2.175624 3.013285 2.626537 2.061803 1.095079 7 C 2.603362 3.533965 3.550936 2.389816 1.514916 8 H 2.882992 4.101320 4.329696 3.339868 2.148247 9 H 2.842980 3.537626 3.757087 2.642906 2.157038 10 H 3.539707 4.326863 4.015920 2.668911 2.158879 11 C 1.517252 2.454846 3.159175 3.531866 2.574831 12 H 2.159869 2.750124 3.752511 4.341917 3.519857 13 H 2.156397 3.394182 4.005821 4.068703 2.830418 14 H 2.156839 2.709450 2.977405 3.551594 2.822412 15 H 1.092332 2.013970 3.095047 2.989478 2.197349 6 7 8 9 10 6 H 0.000000 7 C 2.166887 0.000000 8 H 2.511645 1.092533 0.000000 9 H 3.072827 1.091226 1.775197 0.000000 10 H 2.501134 1.091037 1.765214 1.773639 0.000000 11 C 2.559062 3.648669 3.578420 4.127955 4.516561 12 H 3.631751 4.522654 4.412715 4.830653 5.468643 13 H 2.644028 3.558448 3.175924 4.167901 4.389366 14 H 2.476972 4.126973 4.183593 4.739320 4.820239 15 H 2.999052 2.638622 2.764520 2.539805 3.703939 11 12 13 14 15 11 C 0.000000 12 H 1.090800 0.000000 13 H 1.094198 1.768915 0.000000 14 H 1.091291 1.773292 1.772842 0.000000 15 H 2.170135 2.483853 2.548090 3.071543 0.000000 Stoichiometry C4H8O3 Framework group C1[X(C4H8O3)] Deg. of freedom 39 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 -0.568644 -0.558739 -0.410796 2 8 0 -1.093675 0.746501 -0.715673 3 8 0 -0.498955 1.580138 0.309920 4 8 0 0.871576 1.170743 0.252612 5 6 0 0.757026 -0.251474 0.349795 6 1 0 0.631973 -0.523293 1.403205 7 6 0 2.009377 -0.874112 -0.232363 8 1 0 1.938972 -1.963396 -0.186203 9 1 0 2.140232 -0.574659 -1.273506 10 1 0 2.892030 -0.571212 0.332914 11 6 0 -1.547712 -1.398861 0.387749 12 1 0 -2.457251 -1.582248 -0.185795 13 1 0 -1.101834 -2.366536 0.636881 14 1 0 -1.815711 -0.893133 1.316907 15 1 0 -0.360258 -1.005471 -1.385575 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4535453 2.8745401 1.8500154 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 251 symmetry adapted cartesian basis functions of A symmetry. There are 237 symmetry adapted basis functions of A symmetry. 237 basis functions, 358 primitive gaussians, 251 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 338.3712991325 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 237 RedAO= T EigKep= 3.35D-05 NBF= 237 NBsUse= 237 1.00D-06 EigRej= -1.00D+00 NBFU= 237 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269104/Gau-91252.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999988 0.001578 0.003398 -0.003029 Ang= 0.55 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. SCF Done: E(RB3LYP) = -382.860751051 A.U. after 10 cycles NFock= 10 Conv=0.91D-08 -V/T= 2.0037 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 0.000168723 0.000643937 0.001447206 2 8 0.000224551 -0.000527074 -0.000998329 3 8 0.000022923 0.000190489 0.000267257 4 8 0.000113528 -0.000052361 0.000153348 5 6 -0.000079251 0.000009058 0.000054404 6 1 -0.000000255 -0.000151915 -0.000221373 7 6 -0.000163558 0.000168872 -0.000330350 8 1 0.000089421 -0.000068530 0.000118824 9 1 -0.000051705 0.000023357 0.000041548 10 1 -0.000005910 -0.000017776 0.000183359 11 6 -0.000302668 -0.000279948 -0.000472222 12 1 0.000087923 0.000067456 0.000035915 13 1 -0.000142233 -0.000062955 -0.000001629 14 1 0.000092092 0.000023329 0.000078412 15 1 -0.000053581 0.000034059 -0.000356371 ------------------------------------------------------------------- Cartesian Forces: Max 0.001447206 RMS 0.000329925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000794204 RMS 0.000151060 Search for a local minimum. Step number 8 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 DE= -1.27D-04 DEPred=-1.22D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.11D-01 DXNew= 2.7181D+00 6.3215D-01 Trust test= 1.04D+00 RLast= 2.11D-01 DXMaxT set to 1.62D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00146 0.00491 0.00594 0.02871 0.04135 Eigenvalues --- 0.04277 0.05093 0.05665 0.05719 0.05735 Eigenvalues --- 0.05852 0.06111 0.07888 0.08802 0.13246 Eigenvalues --- 0.15817 0.16001 0.16002 0.16033 0.16093 Eigenvalues --- 0.16146 0.16513 0.18643 0.26226 0.28272 Eigenvalues --- 0.28437 0.30598 0.30692 0.31854 0.33936 Eigenvalues --- 0.34323 0.34504 0.34523 0.34602 0.34711 Eigenvalues --- 0.34891 0.35161 0.38471 0.49703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 RFO step: Lambda=-1.80230135D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.29132 -0.29132 Iteration 1 RMS(Cart)= 0.00869097 RMS(Int)= 0.00006179 Iteration 2 RMS(Cart)= 0.00004951 RMS(Int)= 0.00004544 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004544 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72033 -0.00079 -0.00302 -0.00019 -0.00324 2.71709 R2 2.94598 -0.00001 0.00034 0.00020 0.00049 2.94647 R3 2.86719 0.00039 0.00065 0.00101 0.00166 2.86885 R4 2.06421 0.00023 -0.00049 0.00095 0.00047 2.06467 R5 2.73879 -0.00002 0.00063 -0.00103 -0.00037 2.73842 R6 2.70518 -0.00004 0.00549 -0.00257 0.00298 2.70816 R7 2.70255 0.00022 -0.00094 0.00160 0.00066 2.70321 R8 2.06940 0.00016 -0.00127 0.00153 0.00026 2.06966 R9 2.86278 -0.00003 0.00186 -0.00137 0.00048 2.86326 R10 2.06459 -0.00013 0.00033 -0.00062 -0.00029 2.06430 R11 2.06212 0.00002 -0.00018 0.00021 0.00004 2.06215 R12 2.06176 -0.00002 0.00009 -0.00015 -0.00006 2.06170 R13 2.06131 -0.00004 -0.00022 0.00008 -0.00014 2.06117 R14 2.06773 0.00003 -0.00004 0.00018 0.00014 2.06787 R15 2.06224 0.00004 -0.00023 0.00029 0.00006 2.06231 A1 1.80777 -0.00014 0.00088 -0.00165 -0.00092 1.80685 A2 1.95862 0.00012 -0.00107 0.00302 0.00203 1.96065 A3 1.82492 0.00009 -0.00000 0.00089 0.00091 1.82583 A4 1.98350 0.00009 -0.00076 0.00031 -0.00039 1.98311 A5 1.93239 -0.00004 0.00048 -0.00086 -0.00036 1.93203 A6 1.94585 -0.00011 0.00054 -0.00160 -0.00110 1.94475 A7 1.79467 0.00048 -0.00185 0.00177 -0.00026 1.79441 A8 1.77219 -0.00027 -0.00196 0.00019 -0.00180 1.77040 A9 1.77726 -0.00002 0.00108 0.00013 0.00109 1.77835 A10 1.80387 0.00001 0.00104 0.00053 0.00143 1.80530 A11 1.90000 0.00010 -0.00023 0.00106 0.00084 1.90084 A12 2.02026 -0.00010 0.00015 -0.00130 -0.00109 2.01917 A13 1.89796 0.00004 0.00021 0.00120 0.00142 1.89939 A14 1.89273 0.00000 -0.00183 0.00023 -0.00153 1.89120 A15 1.94126 -0.00004 0.00066 -0.00142 -0.00079 1.94047 A16 1.91800 0.00000 0.00146 -0.00088 0.00058 1.91859 A17 1.93156 -0.00004 -0.00103 0.00042 -0.00061 1.93096 A18 1.93433 -0.00023 -0.00013 -0.00156 -0.00170 1.93263 A19 1.89826 0.00006 0.00004 0.00088 0.00092 1.89918 A20 1.88288 0.00010 -0.00014 0.00068 0.00053 1.88342 A21 1.89772 0.00010 -0.00019 0.00053 0.00034 1.89806 A22 1.93309 -0.00018 0.00039 -0.00175 -0.00136 1.93173 A23 1.92471 0.00028 -0.00044 0.00271 0.00227 1.92698 A24 1.92835 -0.00018 -0.00095 -0.00074 -0.00169 1.92666 A25 1.88685 -0.00003 0.00057 -0.00026 0.00031 1.88716 A26 1.89739 0.00011 0.00064 -0.00042 0.00022 1.89761 A27 1.89236 -0.00000 -0.00018 0.00047 0.00029 1.89265 D1 -0.43460 -0.00005 -0.01430 0.00039 -0.01391 -0.44852 D2 1.71184 0.00003 -0.01525 0.00138 -0.01386 1.69799 D3 -2.45960 0.00002 -0.01519 0.00166 -0.01350 -2.47310 D4 -0.09946 -0.00000 0.01483 0.00023 0.01511 -0.08435 D5 1.91597 0.00010 0.01548 0.00231 0.01780 1.93377 D6 -2.16587 0.00005 0.01630 0.00028 0.01660 -2.14927 D7 -2.22939 -0.00010 0.01598 -0.00255 0.01345 -2.21594 D8 -0.21395 -0.00001 0.01662 -0.00047 0.01614 -0.19781 D9 1.98739 -0.00006 0.01745 -0.00250 0.01495 2.00234 D10 1.84803 0.00002 0.01546 0.00008 0.01554 1.86358 D11 -2.41971 0.00011 0.01610 0.00216 0.01823 -2.40148 D12 -0.21837 0.00006 0.01693 0.00012 0.01704 -0.20133 D13 1.09427 -0.00000 0.00378 -0.00383 -0.00000 1.09427 D14 -3.10099 0.00003 0.00446 -0.00353 0.00099 -3.10000 D15 -1.00923 0.00010 0.00335 -0.00167 0.00173 -1.00751 D16 3.13823 -0.00004 0.00364 -0.00362 -0.00003 3.13820 D17 -1.05703 -0.00001 0.00432 -0.00331 0.00096 -1.05607 D18 1.03473 0.00006 0.00320 -0.00146 0.00170 1.03643 D19 -0.94630 -0.00012 0.00413 -0.00587 -0.00174 -0.94804 D20 1.14163 -0.00009 0.00481 -0.00556 -0.00075 1.14088 D21 -3.04980 -0.00002 0.00369 -0.00370 -0.00001 -3.04981 D22 0.83044 0.00004 0.00733 -0.00009 0.00718 0.83762 D23 -0.89774 0.00024 0.00253 0.00126 0.00386 -0.89389 D24 0.60071 0.00001 -0.01059 -0.00049 -0.01111 0.58960 D25 -1.41618 -0.00013 -0.01093 -0.00247 -0.01338 -1.42956 D26 2.75377 -0.00010 -0.01076 -0.00160 -0.01235 2.74142 D27 -1.10744 -0.00009 -0.00385 -0.00528 -0.00917 -1.11661 D28 0.98940 -0.00003 -0.00350 -0.00449 -0.00803 0.98136 D29 3.09626 -0.00008 -0.00451 -0.00459 -0.00914 3.08712 D30 -3.12408 -0.00004 -0.00398 -0.00533 -0.00927 -3.13334 D31 -1.02724 0.00002 -0.00363 -0.00454 -0.00813 -1.03537 D32 1.07962 -0.00003 -0.00464 -0.00464 -0.00924 1.07039 D33 1.07282 -0.00007 -0.00347 -0.00610 -0.00957 1.06325 D34 -3.11353 -0.00001 -0.00312 -0.00531 -0.00843 -3.12196 D35 -1.00667 -0.00006 -0.00413 -0.00541 -0.00954 -1.01621 Item Value Threshold Converged? Maximum Force 0.000794 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.026583 0.001800 NO RMS Displacement 0.008695 0.001200 NO Predicted change in Energy=-9.041072D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044087 0.053997 -0.148264 2 8 0 0.122012 0.554879 1.189219 3 8 0 1.182832 -0.280240 1.715674 4 8 0 2.145243 -0.219063 0.655584 5 6 0 1.350146 -0.557811 -0.484299 6 1 0 1.255871 -1.647630 -0.538208 7 6 0 2.029119 -0.005208 -1.720977 8 1 0 1.437523 -0.242700 -2.608052 9 1 0 2.136263 1.078385 -1.649140 10 1 0 3.018122 -0.447701 -1.848885 11 6 0 -1.186321 -0.940378 -0.254271 12 1 0 -2.135831 -0.464152 -0.006636 13 1 0 -1.257643 -1.332352 -1.273437 14 1 0 -1.026055 -1.777604 0.427167 15 1 0 -0.231701 0.943462 -0.754382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.437822 0.000000 3 O 2.256393 1.449109 0.000000 4 O 2.348169 2.230967 1.433097 0.000000 5 C 1.559203 2.355218 2.223718 1.430477 0.000000 6 H 2.176576 3.020047 2.637247 2.063232 1.095216 7 C 2.602905 3.524202 3.549988 2.388988 1.515172 8 H 2.886825 4.097069 4.331384 3.339573 2.148780 9 H 2.838296 3.519595 3.751915 2.644845 2.156843 10 H 3.538494 4.315403 4.012782 2.662060 2.157861 11 C 1.518129 2.455848 3.151087 3.528094 2.575448 12 H 2.159613 2.750699 3.743487 4.338916 3.519796 13 H 2.158865 3.395551 3.999705 4.066961 2.832528 14 H 2.156419 2.709106 2.963364 3.540953 2.822232 15 H 1.092578 2.013379 3.098310 2.998221 2.197500 6 7 8 9 10 6 H 0.000000 7 C 2.166657 0.000000 8 H 2.508202 1.092379 0.000000 9 H 3.072525 1.091244 1.775673 0.000000 10 H 2.502645 1.091003 1.765405 1.773841 0.000000 11 C 2.558345 3.655794 3.593271 4.130451 4.523590 12 H 3.631367 4.527295 4.425524 4.829909 5.473334 13 H 2.637749 3.572731 3.198822 4.179881 4.404080 14 H 2.481135 4.134005 4.199726 4.740039 4.827465 15 H 2.995557 2.635449 2.762134 2.534966 3.700626 11 12 13 14 15 11 C 0.000000 12 H 1.090725 0.000000 13 H 1.094272 1.769115 0.000000 14 H 1.091325 1.773398 1.773115 0.000000 15 H 2.170314 2.483186 2.549766 3.071035 0.000000 Stoichiometry C4H8O3 Framework group C1[X(C4H8O3)] Deg. of freedom 39 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 -0.569149 -0.559459 -0.410865 2 8 0 -1.081826 0.746274 -0.726387 3 8 0 -0.499355 1.578541 0.307042 4 8 0 0.872640 1.166808 0.263777 5 6 0 0.756299 -0.256183 0.352237 6 1 0 0.632423 -0.535977 1.403840 7 6 0 2.008593 -0.874785 -0.234991 8 1 0 1.942987 -1.964176 -0.187935 9 1 0 2.133858 -0.574412 -1.276576 10 1 0 2.891483 -0.567205 0.327315 11 6 0 -1.556426 -1.388778 0.390529 12 1 0 -2.464868 -1.569122 -0.185571 13 1 0 -1.119179 -2.358020 0.649013 14 1 0 -1.824042 -0.873351 1.314491 15 1 0 -0.360233 -1.015497 -1.381489 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4588136 2.8684471 1.8540751 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 251 symmetry adapted cartesian basis functions of A symmetry. There are 237 symmetry adapted basis functions of A symmetry. 237 basis functions, 358 primitive gaussians, 251 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 338.3935677262 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 237 RedAO= T EigKep= 3.29D-05 NBF= 237 NBsUse= 237 1.00D-06 EigRej= -1.00D+00 NBFU= 237 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269104/Gau-91252.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 0.000376 0.000942 0.001340 Ang= 0.19 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. SCF Done: E(RB3LYP) = -382.860761946 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0037 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 0.000162537 0.000287190 0.000611134 2 8 0.000002382 -0.000466529 -0.000218500 3 8 0.000105508 0.000416921 -0.000435582 4 8 -0.000324383 -0.000187029 0.000415142 5 6 0.000050571 -0.000025528 -0.000256289 6 1 0.000016857 -0.000059568 -0.000059842 7 6 -0.000051064 0.000088481 -0.000070141 8 1 0.000034258 -0.000067568 0.000054066 9 1 -0.000005373 -0.000006472 -0.000020188 10 1 0.000046606 0.000025238 0.000039839 11 6 -0.000037855 -0.000081963 -0.000066759 12 1 -0.000008297 0.000030868 0.000039231 13 1 0.000019213 0.000075481 0.000073844 14 1 -0.000011679 -0.000030799 0.000020180 15 1 0.000000720 0.000001277 -0.000126133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000611134 RMS 0.000187635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000416183 RMS 0.000090554 Search for a local minimum. Step number 9 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 DE= -1.09D-05 DEPred=-9.04D-06 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 6.51D-02 DXNew= 2.7181D+00 1.9519D-01 Trust test= 1.21D+00 RLast= 6.51D-02 DXMaxT set to 1.62D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00162 0.00436 0.00517 0.02486 0.04151 Eigenvalues --- 0.04303 0.05106 0.05684 0.05712 0.05733 Eigenvalues --- 0.05846 0.06107 0.07904 0.08792 0.13259 Eigenvalues --- 0.15803 0.15983 0.16002 0.16036 0.16094 Eigenvalues --- 0.16295 0.16891 0.19401 0.26554 0.27765 Eigenvalues --- 0.29671 0.30614 0.30692 0.31954 0.33932 Eigenvalues --- 0.34216 0.34522 0.34597 0.34693 0.34750 Eigenvalues --- 0.34773 0.35113 0.37795 0.50954 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 RFO step: Lambda=-6.52961531D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.64747 -0.75914 0.11167 Iteration 1 RMS(Cart)= 0.00417765 RMS(Int)= 0.00002127 Iteration 2 RMS(Cart)= 0.00001691 RMS(Int)= 0.00001440 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71709 -0.00042 -0.00094 -0.00232 -0.00325 2.71384 R2 2.94647 0.00008 0.00018 -0.00006 0.00014 2.94661 R3 2.86885 0.00003 0.00082 0.00003 0.00085 2.86970 R4 2.06467 0.00007 0.00049 -0.00012 0.00037 2.06504 R5 2.73842 -0.00031 -0.00048 0.00037 -0.00012 2.73830 R6 2.70816 -0.00038 -0.00017 0.00072 0.00052 2.70868 R7 2.70321 0.00004 0.00079 -0.00074 0.00004 2.70325 R8 2.06966 0.00006 0.00066 -0.00055 0.00010 2.06976 R9 2.86326 0.00002 -0.00040 0.00102 0.00062 2.86388 R10 2.06430 -0.00005 -0.00032 0.00010 -0.00021 2.06409 R11 2.06215 -0.00001 0.00009 -0.00015 -0.00006 2.06210 R12 2.06170 0.00003 -0.00008 0.00016 0.00008 2.06178 R13 2.06117 0.00003 -0.00001 0.00005 0.00004 2.06121 R14 2.06787 -0.00010 0.00011 -0.00048 -0.00037 2.06750 R15 2.06231 0.00003 0.00013 -0.00003 0.00010 2.06240 A1 1.80685 0.00006 -0.00093 0.00280 0.00192 1.80878 A2 1.96065 -0.00008 0.00172 -0.00283 -0.00114 1.95951 A3 1.82583 0.00003 0.00059 0.00080 0.00138 1.82722 A4 1.98311 0.00003 0.00004 0.00025 0.00027 1.98337 A5 1.93203 -0.00002 -0.00042 -0.00089 -0.00132 1.93071 A6 1.94475 -0.00001 -0.00092 0.00004 -0.00087 1.94388 A7 1.79441 0.00007 0.00054 0.00029 0.00089 1.79530 A8 1.77040 0.00012 -0.00041 0.00168 0.00127 1.77166 A9 1.77835 0.00005 0.00030 0.00120 0.00153 1.77989 A10 1.80530 -0.00018 0.00053 -0.00126 -0.00069 1.80462 A11 1.90084 0.00003 0.00063 0.00084 0.00146 1.90230 A12 2.01917 0.00010 -0.00076 0.00051 -0.00027 2.01890 A13 1.89939 0.00001 0.00084 -0.00025 0.00059 1.89997 A14 1.89120 0.00009 -0.00029 -0.00078 -0.00110 1.89010 A15 1.94047 -0.00006 -0.00076 0.00073 -0.00003 1.94045 A16 1.91859 -0.00005 -0.00018 0.00019 0.00000 1.91859 A17 1.93096 0.00004 0.00000 0.00007 0.00007 1.93103 A18 1.93263 -0.00002 -0.00105 0.00021 -0.00084 1.93179 A19 1.89918 0.00003 0.00058 0.00015 0.00073 1.89991 A20 1.88342 0.00002 0.00040 -0.00021 0.00019 1.88361 A21 1.89806 -0.00001 0.00029 -0.00042 -0.00013 1.89793 A22 1.93173 -0.00005 -0.00103 -0.00006 -0.00109 1.93064 A23 1.92698 -0.00005 0.00164 -0.00140 0.00024 1.92721 A24 1.92666 0.00004 -0.00073 0.00065 -0.00008 1.92658 A25 1.88716 0.00004 -0.00002 0.00032 0.00030 1.88746 A26 1.89761 -0.00000 -0.00010 0.00013 0.00003 1.89764 A27 1.89265 0.00002 0.00026 0.00038 0.00064 1.89329 D1 -0.44852 0.00007 -0.00352 0.00510 0.00157 -0.44694 D2 1.69799 0.00010 -0.00313 0.00564 0.00251 1.70049 D3 -2.47310 0.00006 -0.00292 0.00463 0.00170 -2.47140 D4 -0.08435 0.00002 0.00410 -0.00308 0.00100 -0.08335 D5 1.93377 -0.00004 0.00559 -0.00363 0.00196 1.93574 D6 -2.14927 -0.00002 0.00450 -0.00154 0.00295 -2.14631 D7 -2.21594 0.00007 0.00259 -0.00161 0.00097 -2.21497 D8 -0.19781 0.00001 0.00408 -0.00216 0.00193 -0.19588 D9 2.00234 0.00002 0.00299 -0.00007 0.00292 2.00525 D10 1.86358 0.00008 0.00414 -0.00112 0.00301 1.86659 D11 -2.40148 0.00002 0.00563 -0.00167 0.00397 -2.39751 D12 -0.20133 0.00003 0.00454 0.00042 0.00496 -0.19637 D13 1.09427 -0.00003 -0.00145 -0.00304 -0.00450 1.08977 D14 -3.10000 -0.00004 -0.00107 -0.00358 -0.00467 -3.10467 D15 -1.00751 -0.00002 -0.00017 -0.00359 -0.00377 -1.01128 D16 3.13820 0.00001 -0.00141 -0.00124 -0.00264 3.13556 D17 -1.05607 -0.00001 -0.00104 -0.00179 -0.00281 -1.05888 D18 1.03643 0.00002 -0.00013 -0.00180 -0.00191 1.03452 D19 -0.94804 -0.00001 -0.00271 -0.00222 -0.00493 -0.95297 D20 1.14088 -0.00002 -0.00233 -0.00277 -0.00510 1.13578 D21 -3.04981 -0.00000 -0.00142 -0.00278 -0.00420 -3.05401 D22 0.83762 -0.00005 0.00184 -0.00583 -0.00396 0.83366 D23 -0.89389 0.00007 0.00153 0.00291 0.00441 -0.88947 D24 0.58960 -0.00009 -0.00313 -0.00021 -0.00334 0.58627 D25 -1.42956 -0.00005 -0.00447 -0.00043 -0.00491 -1.43448 D26 2.74142 -0.00003 -0.00387 -0.00070 -0.00458 2.73684 D27 -1.11661 -0.00010 -0.00446 -0.00732 -0.01178 -1.12838 D28 0.98136 -0.00008 -0.00386 -0.00698 -0.01082 0.97054 D29 3.08712 -0.00008 -0.00419 -0.00732 -0.01149 3.07563 D30 -3.13334 0.00000 -0.00448 -0.00551 -0.01000 3.13985 D31 -1.03537 0.00003 -0.00387 -0.00516 -0.00904 -1.04441 D32 1.07039 0.00002 -0.00420 -0.00550 -0.00971 1.06068 D33 1.06325 -0.00003 -0.00487 -0.00514 -0.01001 1.05324 D34 -3.12196 -0.00001 -0.00426 -0.00479 -0.00905 -3.13102 D35 -1.01621 -0.00002 -0.00459 -0.00513 -0.00972 -1.02593 Item Value Threshold Converged? Maximum Force 0.000416 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.014315 0.001800 NO RMS Displacement 0.004178 0.001200 NO Predicted change in Energy=-3.125395D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043469 0.053458 -0.148087 2 8 0 0.121651 0.554270 1.187695 3 8 0 1.183190 -0.278878 1.715652 4 8 0 2.145281 -0.222812 0.654616 5 6 0 1.349849 -0.559822 -0.485577 6 1 0 1.255492 -1.649568 -0.541864 7 6 0 2.029832 -0.004582 -1.720922 8 1 0 1.444060 -0.248905 -2.609868 9 1 0 2.128846 1.079870 -1.650873 10 1 0 3.022705 -0.440126 -1.842922 11 6 0 -1.187476 -0.939675 -0.253087 12 1 0 -2.135204 -0.461857 -0.001633 13 1 0 -1.262349 -1.329351 -1.272670 14 1 0 -1.026579 -1.778167 0.426728 15 1 0 -0.230338 0.942029 -0.756095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.436103 0.000000 3 O 2.255806 1.449047 0.000000 4 O 2.347613 2.232288 1.433374 0.000000 5 C 1.559278 2.355740 2.225335 1.430499 0.000000 6 H 2.177765 3.022230 2.642044 2.063715 1.095270 7 C 2.603028 3.523283 3.549941 2.388333 1.515502 8 H 2.892150 4.100652 4.333483 3.339048 2.148989 9 H 2.833874 3.516043 3.751527 2.648119 2.157161 10 H 3.538010 4.311564 4.009148 2.656086 2.157582 11 C 1.518582 2.453883 3.151609 3.527759 2.576113 12 H 2.159248 2.745982 3.740894 4.337091 3.519857 13 H 2.159286 3.393653 4.001777 4.068267 2.834654 14 H 2.156796 2.708831 2.965176 3.540023 2.822069 15 H 1.092773 2.013101 3.098097 2.998421 2.196754 6 7 8 9 10 6 H 0.000000 7 C 2.166970 0.000000 8 H 2.504806 1.092267 0.000000 9 H 3.072862 1.091214 1.776020 0.000000 10 H 2.505703 1.091046 1.765472 1.773769 0.000000 11 C 2.560357 3.657869 3.599522 4.126785 4.527996 12 H 3.633087 4.529081 4.433889 4.824835 5.476755 13 H 2.641238 3.576925 3.206261 4.177030 4.413343 14 H 2.482450 4.135173 4.202810 4.737247 4.830980 15 H 2.994989 2.633502 2.767383 2.526930 3.697815 11 12 13 14 15 11 C 0.000000 12 H 1.090747 0.000000 13 H 1.094076 1.769168 0.000000 14 H 1.091377 1.773475 1.773408 0.000000 15 H 2.170240 2.483672 2.547757 3.071244 0.000000 Stoichiometry C4H8O3 Framework group C1[X(C4H8O3)] Deg. of freedom 39 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 -0.569490 -0.558502 -0.410139 2 8 0 -1.081159 0.745541 -0.726460 3 8 0 -0.497624 1.579866 0.304619 4 8 0 0.873890 1.165118 0.265936 5 6 0 0.756370 -0.257858 0.353442 6 1 0 0.633812 -0.539012 1.404893 7 6 0 2.008272 -0.875753 -0.236212 8 1 0 1.947270 -1.964926 -0.181187 9 1 0 2.127409 -0.581483 -1.280222 10 1 0 2.892364 -0.560463 0.319984 11 6 0 -1.559113 -1.386354 0.390734 12 1 0 -2.468256 -1.561851 -0.185796 13 1 0 -1.125258 -2.357546 0.646778 14 1 0 -1.824655 -0.871472 1.315658 15 1 0 -0.359775 -1.016647 -1.379817 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4608451 2.8666220 1.8540117 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 251 symmetry adapted cartesian basis functions of A symmetry. There are 237 symmetry adapted basis functions of A symmetry. 237 basis functions, 358 primitive gaussians, 251 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 338.3937060803 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 237 RedAO= T EigKep= 3.28D-05 NBF= 237 NBsUse= 237 1.00D-06 EigRej= -1.00D+00 NBFU= 237 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269104/Gau-91252.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000179 -0.000029 0.000484 Ang= 0.06 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) = -382.860764568 A.U. after 8 cycles NFock= 8 Conv=0.88D-08 -V/T= 2.0037 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 -0.000330344 -0.000186961 -0.000245111 2 8 0.000426894 0.000036406 0.000227872 3 8 0.000171939 0.000030650 -0.000466701 4 8 -0.000350785 0.000041760 0.000541701 5 6 0.000131486 0.000179801 -0.000096901 6 1 -0.000052230 -0.000011773 -0.000010818 7 6 -0.000055764 -0.000042646 0.000109050 8 1 -0.000006014 -0.000027653 -0.000006033 9 1 0.000008834 -0.000010331 -0.000031154 10 1 0.000015920 0.000007438 -0.000009208 11 6 0.000104631 0.000038585 -0.000004599 12 1 -0.000024164 -0.000012671 0.000012872 13 1 0.000005263 0.000001343 -0.000007571 14 1 -0.000031351 -0.000016463 -0.000016584 15 1 -0.000014314 -0.000027485 0.000003184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541701 RMS 0.000163527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000532255 RMS 0.000084376 Search for a local minimum. Step number 10 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -2.62D-06 DEPred=-3.13D-06 R= 8.39D-01 TightC=F SS= 1.41D+00 RLast= 3.60D-02 DXNew= 2.7181D+00 1.0801D-01 Trust test= 8.39D-01 RLast= 3.60D-02 DXMaxT set to 1.62D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00109 0.00394 0.00531 0.03372 0.04151 Eigenvalues --- 0.04431 0.05201 0.05674 0.05715 0.05737 Eigenvalues --- 0.05842 0.06117 0.07995 0.08801 0.13326 Eigenvalues --- 0.15818 0.15957 0.16002 0.16029 0.16098 Eigenvalues --- 0.16535 0.17010 0.19992 0.26405 0.28719 Eigenvalues --- 0.30338 0.30554 0.31397 0.32697 0.33830 Eigenvalues --- 0.34286 0.34521 0.34570 0.34627 0.34724 Eigenvalues --- 0.34931 0.35371 0.37095 0.48166 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 RFO step: Lambda=-3.50269978D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.76250 0.70413 -0.52018 0.05356 Iteration 1 RMS(Cart)= 0.00192731 RMS(Int)= 0.00000562 Iteration 2 RMS(Cart)= 0.00000315 RMS(Int)= 0.00000470 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000470 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71384 0.00021 -0.00018 0.00068 0.00050 2.71434 R2 2.94661 -0.00001 0.00013 0.00025 0.00039 2.94700 R3 2.86970 -0.00005 0.00045 -0.00054 -0.00009 2.86961 R4 2.06504 -0.00002 0.00022 -0.00023 -0.00001 2.06503 R5 2.73830 -0.00020 -0.00026 -0.00070 -0.00096 2.73734 R6 2.70868 -0.00053 0.00026 -0.00100 -0.00075 2.70793 R7 2.70325 0.00012 0.00047 0.00006 0.00053 2.70378 R8 2.06976 0.00002 0.00033 -0.00011 0.00023 2.06999 R9 2.86388 -0.00009 -0.00026 0.00001 -0.00025 2.86363 R10 2.06409 0.00001 -0.00015 0.00013 -0.00002 2.06406 R11 2.06210 -0.00001 0.00006 -0.00005 0.00001 2.06210 R12 2.06178 0.00001 -0.00007 0.00007 0.00001 2.06178 R13 2.06121 0.00002 -0.00003 0.00013 0.00010 2.06131 R14 2.06750 0.00001 0.00016 -0.00017 -0.00001 2.06749 R15 2.06240 -0.00000 0.00005 -0.00001 0.00004 2.06244 A1 1.80878 -0.00019 -0.00105 -0.00003 -0.00106 1.80772 A2 1.95951 0.00014 0.00141 -0.00044 0.00096 1.96047 A3 1.82722 0.00001 0.00010 -0.00037 -0.00028 1.82694 A4 1.98337 0.00005 -0.00011 0.00010 -0.00001 1.98336 A5 1.93071 0.00003 0.00006 0.00035 0.00040 1.93111 A6 1.94388 -0.00005 -0.00041 0.00033 -0.00008 1.94380 A7 1.79530 0.00005 0.00001 -0.00060 -0.00058 1.79472 A8 1.77166 0.00003 -0.00078 0.00004 -0.00074 1.77093 A9 1.77989 0.00008 -0.00005 0.00016 0.00012 1.78001 A10 1.80462 -0.00003 0.00064 -0.00059 0.00006 1.80468 A11 1.90230 -0.00003 0.00009 -0.00045 -0.00037 1.90194 A12 2.01890 0.00004 -0.00047 0.00077 0.00030 2.01920 A13 1.89997 -0.00001 0.00049 -0.00060 -0.00011 1.89986 A14 1.89010 0.00005 -0.00012 0.00063 0.00050 1.89061 A15 1.94045 -0.00002 -0.00048 0.00012 -0.00036 1.94009 A16 1.91859 -0.00003 0.00000 -0.00024 -0.00024 1.91835 A17 1.93103 0.00005 -0.00011 0.00038 0.00027 1.93129 A18 1.93179 0.00001 -0.00057 0.00058 0.00001 1.93180 A19 1.89991 -0.00000 0.00025 -0.00019 0.00006 1.89997 A20 1.88361 -0.00000 0.00023 -0.00029 -0.00006 1.88355 A21 1.89793 -0.00003 0.00022 -0.00027 -0.00004 1.89789 A22 1.93064 0.00002 -0.00045 0.00044 -0.00001 1.93064 A23 1.92721 -0.00003 0.00109 -0.00114 -0.00005 1.92716 A24 1.92658 0.00006 -0.00059 0.00087 0.00028 1.92685 A25 1.88746 -0.00000 -0.00003 0.00001 -0.00002 1.88744 A26 1.89764 -0.00003 -0.00002 -0.00011 -0.00013 1.89751 A27 1.89329 -0.00002 0.00002 -0.00010 -0.00008 1.89321 D1 -0.44694 -0.00005 -0.00423 -0.00073 -0.00497 -0.45191 D2 1.70049 -0.00003 -0.00426 -0.00087 -0.00514 1.69536 D3 -2.47140 -0.00001 -0.00391 -0.00096 -0.00487 -2.47627 D4 -0.08335 0.00009 0.00409 0.00047 0.00455 -0.07880 D5 1.93574 0.00005 0.00499 -0.00070 0.00429 1.94003 D6 -2.14631 0.00003 0.00405 -0.00032 0.00373 -2.14258 D7 -2.21497 0.00002 0.00311 0.00098 0.00408 -2.21089 D8 -0.19588 -0.00002 0.00402 -0.00019 0.00383 -0.19205 D9 2.00525 -0.00004 0.00307 0.00019 0.00326 2.00852 D10 1.86659 0.00002 0.00370 0.00017 0.00387 1.87045 D11 -2.39751 -0.00002 0.00460 -0.00100 0.00361 -2.39390 D12 -0.19637 -0.00004 0.00366 -0.00061 0.00305 -0.19332 D13 1.08977 0.00006 0.00037 -0.00035 0.00002 1.08979 D14 -3.10467 0.00005 0.00075 -0.00079 -0.00004 -3.10472 D15 -1.01128 0.00005 0.00109 -0.00108 0.00000 -1.01127 D16 3.13556 -0.00005 -0.00006 -0.00063 -0.00068 3.13488 D17 -1.05888 -0.00005 0.00032 -0.00106 -0.00074 -1.05962 D18 1.03452 -0.00006 0.00066 -0.00135 -0.00069 1.03382 D19 -0.95297 -0.00001 -0.00040 0.00019 -0.00021 -0.95317 D20 1.13578 -0.00002 -0.00002 -0.00025 -0.00027 1.13551 D21 -3.05401 -0.00002 0.00031 -0.00053 -0.00022 -3.05423 D22 0.83366 0.00012 0.00294 0.00101 0.00396 0.83762 D23 -0.88947 -0.00006 0.00029 -0.00110 -0.00082 -0.89029 D24 0.58627 -0.00000 -0.00244 0.00017 -0.00227 0.58399 D25 -1.43448 0.00005 -0.00307 0.00123 -0.00184 -1.43631 D26 2.73684 0.00005 -0.00270 0.00106 -0.00164 2.73520 D27 -1.12838 0.00000 -0.00078 -0.00021 -0.00099 -1.12937 D28 0.97054 0.00001 -0.00053 -0.00036 -0.00089 0.96965 D29 3.07563 0.00002 -0.00071 -0.00007 -0.00077 3.07486 D30 3.13985 -0.00002 -0.00122 -0.00037 -0.00159 3.13826 D31 -1.04441 -0.00001 -0.00098 -0.00052 -0.00150 -1.04591 D32 1.06068 -0.00000 -0.00115 -0.00022 -0.00137 1.05931 D33 1.05324 -0.00002 -0.00145 -0.00010 -0.00156 1.05168 D34 -3.13102 -0.00002 -0.00121 -0.00025 -0.00146 -3.13248 D35 -1.02593 -0.00001 -0.00138 0.00004 -0.00134 -1.02727 Item Value Threshold Converged? Maximum Force 0.000532 0.000450 NO RMS Force 0.000084 0.000300 YES Maximum Displacement 0.005405 0.001800 NO RMS Displacement 0.001928 0.001200 NO Predicted change in Energy=-1.604872D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043877 0.053619 -0.149127 2 8 0 0.123636 0.556899 1.185712 3 8 0 1.180994 -0.280025 1.714692 4 8 0 2.144349 -0.225606 0.655257 5 6 0 1.349576 -0.559917 -0.486541 6 1 0 1.254270 -1.649601 -0.544724 7 6 0 2.030862 -0.003764 -1.720594 8 1 0 1.446039 -0.247744 -2.610244 9 1 0 2.129775 1.080662 -1.649929 10 1 0 3.023891 -0.439178 -1.841818 11 6 0 -1.187625 -0.939992 -0.251711 12 1 0 -2.135280 -0.462171 0.000234 13 1 0 -1.263476 -1.330804 -1.270779 14 1 0 -1.025952 -1.777782 0.428819 15 1 0 -0.231690 0.941288 -0.758155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.436366 0.000000 3 O 2.255094 1.448540 0.000000 4 O 2.348049 2.230914 1.432975 0.000000 5 C 1.559483 2.355130 2.225350 1.430779 0.000000 6 H 2.177761 3.023472 2.643117 2.063966 1.095390 7 C 2.603334 3.521146 3.549618 2.388882 1.515370 8 H 2.892709 4.099449 4.333170 3.339404 2.148691 9 H 2.834077 3.512803 3.751311 2.649610 2.157240 10 H 3.538256 4.309244 4.008786 2.656048 2.157472 11 C 1.518533 2.454846 3.148436 3.526327 2.576236 12 H 2.159239 2.747101 3.737675 4.335925 3.520047 13 H 2.159201 3.394385 3.999075 4.067474 2.835020 14 H 2.156971 2.710199 2.960972 3.537136 2.822094 15 H 1.092769 2.013114 3.098750 3.000822 2.197224 6 7 8 9 10 6 H 0.000000 7 C 2.166690 0.000000 8 H 2.503667 1.092255 0.000000 9 H 3.072836 1.091218 1.776052 0.000000 10 H 2.505820 1.091048 1.765430 1.773747 0.000000 11 C 2.559737 3.659618 3.602509 4.128341 4.529472 12 H 3.632633 4.530798 4.436938 4.826393 5.478205 13 H 2.639666 3.579949 3.210710 4.180081 4.416175 14 H 2.482666 4.136572 4.205670 4.738197 4.832068 15 H 2.994383 2.634114 2.767454 2.528083 3.698489 11 12 13 14 15 11 C 0.000000 12 H 1.090798 0.000000 13 H 1.094069 1.769191 0.000000 14 H 1.091399 1.773451 1.773369 0.000000 15 H 2.170141 2.483648 2.547502 3.071335 0.000000 Stoichiometry C4H8O3 Framework group C1[X(C4H8O3)] Deg. of freedom 39 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 -0.569280 -0.559351 -0.410430 2 8 0 -1.078248 0.745392 -0.729403 3 8 0 -0.499205 1.578193 0.304724 4 8 0 0.872475 1.165173 0.268314 5 6 0 0.756541 -0.258355 0.353499 6 1 0 0.634028 -0.541265 1.404609 7 6 0 2.009040 -0.874499 -0.236379 8 1 0 1.949252 -1.963726 -0.181311 9 1 0 2.127893 -0.580076 -1.280384 10 1 0 2.892801 -0.558260 0.319809 11 6 0 -1.560029 -1.384879 0.391358 12 1 0 -2.469289 -1.560118 -0.185165 13 1 0 -1.127360 -2.356225 0.648787 14 1 0 -1.825352 -0.868606 1.315597 15 1 0 -0.359781 -1.019278 -1.379306 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4623594 2.8652863 1.8552451 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 251 symmetry adapted cartesian basis functions of A symmetry. There are 237 symmetry adapted basis functions of A symmetry. 237 basis functions, 358 primitive gaussians, 251 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 338.4189044893 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 237 RedAO= T EigKep= 3.27D-05 NBF= 237 NBsUse= 237 1.00D-06 EigRej= -1.00D+00 NBFU= 237 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269104/Gau-91252.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000036 0.000282 -0.000067 Ang= 0.03 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) = -382.860766241 A.U. after 8 cycles NFock= 8 Conv=0.91D-08 -V/T= 2.0037 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 -0.000107941 -0.000078293 -0.000151883 2 8 0.000042878 -0.000016817 0.000145796 3 8 0.000133925 0.000083735 -0.000323990 4 8 -0.000161591 -0.000053126 0.000254485 5 6 0.000057870 0.000009368 -0.000071028 6 1 -0.000022557 0.000056592 0.000008685 7 6 -0.000015994 0.000000754 0.000113274 8 1 -0.000007480 -0.000017703 -0.000021000 9 1 0.000007480 -0.000009405 -0.000026838 10 1 0.000020313 0.000008277 -0.000009946 11 6 0.000047125 0.000057659 0.000098388 12 1 -0.000002676 -0.000018435 0.000000290 13 1 0.000020394 0.000008667 -0.000008222 14 1 -0.000017982 -0.000001392 -0.000025773 15 1 0.000006236 -0.000029879 0.000017763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000323990 RMS 0.000086129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000275970 RMS 0.000042582 Search for a local minimum. Step number 11 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -1.67D-06 DEPred=-1.60D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.61D-02 DXNew= 2.7181D+00 4.8188D-02 Trust test= 1.04D+00 RLast= 1.61D-02 DXMaxT set to 1.62D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00150 0.00369 0.00531 0.03390 0.04157 Eigenvalues --- 0.04484 0.05393 0.05694 0.05733 0.05761 Eigenvalues --- 0.05832 0.06116 0.08038 0.08852 0.13474 Eigenvalues --- 0.15612 0.15924 0.16006 0.16036 0.16098 Eigenvalues --- 0.16349 0.17007 0.20003 0.24384 0.28275 Eigenvalues --- 0.28864 0.30524 0.31586 0.32660 0.33865 Eigenvalues --- 0.34399 0.34523 0.34550 0.34615 0.34721 Eigenvalues --- 0.34985 0.35636 0.36296 0.46054 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 RFO step: Lambda=-7.31607442D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.67641 -0.45421 -0.32793 0.10518 0.00055 Iteration 1 RMS(Cart)= 0.00110961 RMS(Int)= 0.00000128 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71434 0.00006 -0.00004 0.00024 0.00020 2.71454 R2 2.94700 0.00002 0.00024 0.00001 0.00026 2.94725 R3 2.86961 -0.00007 -0.00005 -0.00020 -0.00025 2.86936 R4 2.06503 -0.00004 0.00003 -0.00012 -0.00009 2.06494 R5 2.73734 -0.00009 -0.00064 0.00021 -0.00042 2.73692 R6 2.70793 -0.00028 -0.00072 -0.00035 -0.00107 2.70686 R7 2.70378 0.00001 0.00030 -0.00004 0.00026 2.70404 R8 2.06999 -0.00005 0.00015 -0.00025 -0.00010 2.06988 R9 2.86363 -0.00005 -0.00009 -0.00019 -0.00027 2.86336 R10 2.06406 0.00003 -0.00003 0.00010 0.00007 2.06413 R11 2.06210 -0.00001 -0.00001 -0.00002 -0.00003 2.06208 R12 2.06178 0.00002 0.00003 0.00002 0.00005 2.06183 R13 2.06131 -0.00000 0.00009 -0.00008 0.00001 2.06132 R14 2.06749 0.00000 -0.00011 0.00012 0.00001 2.06750 R15 2.06244 -0.00002 0.00004 -0.00010 -0.00006 2.06239 A1 1.80772 -0.00004 -0.00019 -0.00016 -0.00035 1.80737 A2 1.96047 0.00001 0.00018 -0.00020 -0.00002 1.96045 A3 1.82694 0.00000 0.00002 0.00005 0.00008 1.82702 A4 1.98336 0.00002 0.00009 0.00004 0.00013 1.98350 A5 1.93111 0.00001 0.00002 0.00011 0.00012 1.93123 A6 1.94380 -0.00001 -0.00013 0.00014 0.00001 1.94381 A7 1.79472 -0.00005 -0.00016 -0.00009 -0.00025 1.79447 A8 1.77093 0.00011 -0.00002 0.00031 0.00029 1.77122 A9 1.78001 0.00000 0.00030 -0.00017 0.00014 1.78015 A10 1.80468 -0.00001 -0.00026 0.00030 0.00003 1.80471 A11 1.90194 -0.00003 -0.00001 -0.00029 -0.00030 1.90164 A12 2.01920 0.00005 0.00026 0.00007 0.00033 2.01953 A13 1.89986 -0.00001 -0.00010 0.00010 0.00000 1.89986 A14 1.89061 0.00000 0.00026 -0.00027 -0.00001 1.89060 A15 1.94009 -0.00000 -0.00016 0.00011 -0.00005 1.94004 A16 1.91835 -0.00001 -0.00023 0.00007 -0.00016 1.91819 A17 1.93129 0.00004 0.00026 0.00015 0.00042 1.93171 A18 1.93180 0.00002 -0.00000 -0.00000 -0.00001 1.93179 A19 1.89997 -0.00001 0.00010 -0.00010 0.00001 1.89998 A20 1.88355 -0.00001 -0.00005 -0.00007 -0.00012 1.88343 A21 1.89789 -0.00002 -0.00009 -0.00006 -0.00015 1.89774 A22 1.93064 0.00002 -0.00010 0.00020 0.00010 1.93073 A23 1.92716 -0.00005 -0.00022 -0.00011 -0.00033 1.92683 A24 1.92685 0.00004 0.00035 0.00001 0.00037 1.92722 A25 1.88744 0.00001 0.00002 -0.00002 -0.00000 1.88744 A26 1.89751 -0.00002 -0.00011 0.00004 -0.00006 1.89745 A27 1.89321 -0.00000 0.00006 -0.00013 -0.00007 1.89314 D1 -0.45191 0.00003 -0.00152 0.00028 -0.00124 -0.45315 D2 1.69536 0.00003 -0.00142 0.00011 -0.00131 1.69405 D3 -2.47627 0.00003 -0.00146 0.00021 -0.00126 -2.47753 D4 -0.07880 0.00003 0.00167 -0.00010 0.00158 -0.07723 D5 1.94003 0.00000 0.00143 0.00004 0.00146 1.94149 D6 -2.14258 0.00001 0.00139 0.00000 0.00139 -2.14119 D7 -2.21089 0.00003 0.00152 0.00023 0.00175 -2.20913 D8 -0.19205 0.00001 0.00128 0.00036 0.00164 -0.19041 D9 2.00852 0.00002 0.00124 0.00033 0.00157 2.01009 D10 1.87045 0.00002 0.00161 -0.00007 0.00154 1.87199 D11 -2.39390 -0.00001 0.00137 0.00006 0.00143 -2.39247 D12 -0.19332 0.00000 0.00133 0.00003 0.00136 -0.19197 D13 1.08979 0.00002 -0.00099 0.00011 -0.00088 1.08890 D14 -3.10472 0.00001 -0.00118 0.00014 -0.00104 -3.10575 D15 -1.01127 0.00000 -0.00102 -0.00008 -0.00111 -1.01238 D16 3.13488 -0.00001 -0.00105 -0.00020 -0.00125 3.13363 D17 -1.05962 -0.00002 -0.00123 -0.00017 -0.00140 -1.06102 D18 1.03382 -0.00003 -0.00108 -0.00040 -0.00147 1.03235 D19 -0.95317 0.00001 -0.00106 0.00008 -0.00098 -0.95415 D20 1.13551 0.00001 -0.00124 0.00012 -0.00113 1.13438 D21 -3.05423 -0.00000 -0.00109 -0.00011 -0.00120 -3.05543 D22 0.83762 0.00002 0.00103 -0.00012 0.00090 0.83852 D23 -0.89029 -0.00002 0.00002 0.00014 0.00015 -0.89014 D24 0.58399 -0.00003 -0.00108 -0.00003 -0.00111 0.58288 D25 -1.43631 0.00002 -0.00090 0.00011 -0.00079 -1.43710 D26 2.73520 0.00002 -0.00080 0.00008 -0.00072 2.73448 D27 -1.12937 -0.00000 -0.00231 0.00014 -0.00217 -1.13154 D28 0.96965 0.00000 -0.00215 0.00016 -0.00200 0.96765 D29 3.07486 0.00001 -0.00210 0.00018 -0.00191 3.07295 D30 3.13826 -0.00002 -0.00231 -0.00009 -0.00240 3.13586 D31 -1.04591 -0.00001 -0.00216 -0.00007 -0.00223 -1.04813 D32 1.05931 -0.00001 -0.00210 -0.00004 -0.00214 1.05716 D33 1.05168 -0.00001 -0.00226 -0.00011 -0.00236 1.04932 D34 -3.13248 -0.00001 -0.00210 -0.00008 -0.00219 -3.13467 D35 -1.02727 -0.00000 -0.00205 -0.00006 -0.00211 -1.02938 Item Value Threshold Converged? Maximum Force 0.000276 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.003695 0.001800 NO RMS Displacement 0.001110 0.001200 YES Predicted change in Energy=-3.610715D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044140 0.053668 -0.149573 2 8 0 0.124197 0.557585 1.185038 3 8 0 1.180484 -0.280339 1.713960 4 8 0 2.143977 -0.226865 0.655370 5 6 0 1.349386 -0.560005 -0.487067 6 1 0 1.253518 -1.649543 -0.546023 7 6 0 2.031444 -0.003516 -1.720364 8 1 0 1.447966 -0.248765 -2.610594 9 1 0 2.129153 1.081048 -1.650373 10 1 0 3.025139 -0.437842 -1.840257 11 6 0 -1.187839 -0.939918 -0.250979 12 1 0 -2.135280 -0.462307 0.002189 13 1 0 -1.264704 -1.330201 -1.270180 14 1 0 -1.025523 -1.778092 0.428876 15 1 0 -0.232285 0.940977 -0.758932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.436474 0.000000 3 O 2.254777 1.448315 0.000000 4 O 2.348295 2.230565 1.432407 0.000000 5 C 1.559619 2.355001 2.225142 1.430916 0.000000 6 H 2.177617 3.023797 2.643402 2.064043 1.095336 7 C 2.603595 3.520481 3.548992 2.388862 1.515225 8 H 2.893868 4.099925 4.332933 3.339376 2.148477 9 H 2.833922 3.511896 3.751277 2.650907 2.157399 10 H 3.538427 4.307987 4.007495 2.655017 2.157358 11 C 1.518401 2.454811 3.147218 3.525750 2.576351 12 H 2.159196 2.746734 3.735982 4.335218 3.520201 13 H 2.158849 3.394242 3.998280 4.067456 2.835478 14 H 2.157096 2.710908 2.959928 3.536006 2.821858 15 H 1.092718 2.013228 3.098826 3.001787 2.197394 6 7 8 9 10 6 H 0.000000 7 C 2.166484 0.000000 8 H 2.502487 1.092293 0.000000 9 H 3.072857 1.091203 1.776076 0.000000 10 H 2.506372 1.091074 1.765402 1.773662 0.000000 11 C 2.559462 3.660564 3.604573 4.128564 4.530681 12 H 3.632357 4.532027 4.439807 4.826831 5.479519 13 H 2.639664 3.581530 3.213222 4.180543 4.418602 14 H 2.482133 4.136836 4.206587 4.738137 4.832505 15 H 2.993950 2.634557 2.769004 2.527979 3.698813 11 12 13 14 15 11 C 0.000000 12 H 1.090802 0.000000 13 H 1.094075 1.769199 0.000000 14 H 1.091369 1.773390 1.773303 0.000000 15 H 2.169992 2.483928 2.546668 3.071393 0.000000 Stoichiometry C4H8O3 Framework group C1[X(C4H8O3)] Deg. of freedom 39 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 -0.569530 -0.559537 -0.410509 2 8 0 -1.077162 0.745662 -0.730229 3 8 0 -0.498730 1.577677 0.304559 4 8 0 0.872419 1.164771 0.269222 5 6 0 0.756521 -0.258954 0.353461 6 1 0 0.633861 -0.542547 1.404313 7 6 0 2.009069 -0.874580 -0.236483 8 1 0 1.950245 -1.963816 -0.179849 9 1 0 2.127321 -0.581529 -1.280927 10 1 0 2.892922 -0.556921 0.318800 11 6 0 -1.561121 -1.383528 0.391568 12 1 0 -2.470920 -1.557419 -0.184520 13 1 0 -1.129567 -2.355516 0.648474 14 1 0 -1.825353 -0.867316 1.316118 15 1 0 -0.360369 -1.020218 -1.379044 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4636240 2.8646067 1.8557001 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 251 symmetry adapted cartesian basis functions of A symmetry. There are 237 symmetry adapted basis functions of A symmetry. 237 basis functions, 358 primitive gaussians, 251 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 338.4391828758 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 237 RedAO= T EigKep= 3.26D-05 NBF= 237 NBsUse= 237 1.00D-06 EigRej= -1.00D+00 NBFU= 237 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269104/Gau-91252.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000026 0.000069 0.000181 Ang= 0.02 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) = -382.860766690 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0037 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 0.000002171 -0.000042396 -0.000055179 2 8 -0.000046197 0.000040416 0.000052163 3 8 0.000055494 0.000002118 -0.000027231 4 8 -0.000062576 -0.000023189 0.000025908 5 6 0.000022479 -0.000002109 -0.000036186 6 1 0.000000509 0.000019968 0.000011834 7 6 -0.000004976 -0.000002987 0.000019754 8 1 0.000005148 0.000002349 -0.000013684 9 1 -0.000000898 -0.000001678 -0.000005781 10 1 0.000006453 0.000001596 -0.000004166 11 6 0.000007493 0.000025672 0.000040266 12 1 0.000003856 -0.000006911 -0.000006404 13 1 0.000002440 -0.000005930 -0.000006050 14 1 0.000001113 -0.000002545 -0.000005880 15 1 0.000007489 -0.000004374 0.000010636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062576 RMS 0.000024099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048645 RMS 0.000011900 Search for a local minimum. Step number 12 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= -4.49D-07 DEPred=-3.61D-07 R= 1.24D+00 Trust test= 1.24D+00 RLast= 9.31D-03 DXMaxT set to 1.62D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00143 0.00367 0.00531 0.03382 0.04169 Eigenvalues --- 0.04525 0.05397 0.05692 0.05729 0.05770 Eigenvalues --- 0.05825 0.06110 0.08044 0.08803 0.13094 Eigenvalues --- 0.15423 0.15927 0.16004 0.16041 0.16072 Eigenvalues --- 0.16421 0.16841 0.19923 0.23118 0.27865 Eigenvalues --- 0.28982 0.30513 0.31626 0.32630 0.33866 Eigenvalues --- 0.34455 0.34532 0.34587 0.34672 0.34730 Eigenvalues --- 0.34988 0.35360 0.37644 0.45717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 RFO step: Lambda=-5.95964269D-08. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.06488 -0.00828 -0.03525 -0.02135 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00028040 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71454 0.00005 -0.00003 0.00016 0.00013 2.71468 R2 2.94725 0.00000 0.00004 0.00000 0.00004 2.94730 R3 2.86936 -0.00002 -0.00000 -0.00007 -0.00007 2.86929 R4 2.06494 -0.00001 0.00000 -0.00003 -0.00003 2.06491 R5 2.73692 0.00002 -0.00008 0.00010 0.00001 2.73693 R6 2.70686 -0.00004 -0.00010 -0.00011 -0.00022 2.70664 R7 2.70404 -0.00001 0.00005 -0.00003 0.00001 2.70405 R8 2.06988 -0.00002 0.00001 -0.00005 -0.00004 2.06985 R9 2.86336 0.00001 -0.00002 -0.00000 -0.00002 2.86334 R10 2.06413 0.00001 -0.00000 0.00002 0.00002 2.06416 R11 2.06208 -0.00000 -0.00000 -0.00000 -0.00001 2.06207 R12 2.06183 0.00001 0.00001 0.00001 0.00002 2.06185 R13 2.06132 -0.00001 0.00001 -0.00002 -0.00001 2.06130 R14 2.06750 0.00001 -0.00001 0.00003 0.00002 2.06753 R15 2.06239 -0.00000 0.00000 -0.00001 -0.00001 2.06238 A1 1.80737 0.00002 -0.00004 0.00009 0.00005 1.80742 A2 1.96045 -0.00001 0.00003 -0.00011 -0.00008 1.96037 A3 1.82702 -0.00001 0.00002 -0.00007 -0.00006 1.82696 A4 1.98350 -0.00000 0.00001 0.00002 0.00004 1.98353 A5 1.93123 -0.00000 0.00000 -0.00002 -0.00001 1.93122 A6 1.94381 0.00001 -0.00002 0.00007 0.00005 1.94386 A7 1.79447 -0.00003 -0.00003 -0.00010 -0.00013 1.79434 A8 1.77122 0.00001 0.00000 0.00004 0.00004 1.77125 A9 1.78015 0.00003 0.00005 0.00015 0.00020 1.78035 A10 1.80471 -0.00002 -0.00001 -0.00008 -0.00009 1.80462 A11 1.90164 -0.00001 -0.00001 -0.00004 -0.00005 1.90159 A12 2.01953 0.00002 0.00003 0.00009 0.00012 2.01965 A13 1.89986 -0.00000 0.00001 -0.00005 -0.00004 1.89982 A14 1.89060 0.00001 0.00000 -0.00000 0.00000 1.89060 A15 1.94004 -0.00000 -0.00002 0.00006 0.00004 1.94008 A16 1.91819 0.00002 -0.00002 0.00011 0.00008 1.91828 A17 1.93171 0.00000 0.00004 0.00001 0.00005 1.93176 A18 1.93179 0.00000 -0.00002 0.00002 0.00000 1.93179 A19 1.89998 -0.00001 0.00002 -0.00006 -0.00004 1.89994 A20 1.88343 -0.00001 -0.00001 -0.00005 -0.00006 1.88337 A21 1.89774 -0.00000 -0.00001 -0.00003 -0.00004 1.89769 A22 1.93073 0.00001 -0.00002 0.00005 0.00004 1.93077 A23 1.92683 -0.00000 -0.00002 -0.00001 -0.00003 1.92680 A24 1.92722 0.00000 0.00004 0.00001 0.00004 1.92726 A25 1.88744 -0.00000 0.00001 -0.00003 -0.00002 1.88742 A26 1.89745 -0.00000 -0.00001 0.00003 0.00002 1.89747 A27 1.89314 -0.00000 0.00000 -0.00006 -0.00005 1.89309 D1 -0.45315 0.00001 -0.00033 0.00004 -0.00029 -0.45344 D2 1.69405 0.00001 -0.00032 0.00007 -0.00026 1.69379 D3 -2.47753 0.00001 -0.00032 0.00005 -0.00027 -2.47780 D4 -0.07723 0.00001 0.00038 0.00006 0.00044 -0.07679 D5 1.94149 -0.00000 0.00038 -0.00005 0.00033 1.94182 D6 -2.14119 0.00000 0.00036 0.00007 0.00044 -2.14075 D7 -2.20913 0.00002 0.00037 0.00012 0.00048 -2.20865 D8 -0.19041 0.00000 0.00036 0.00001 0.00037 -0.19004 D9 2.01009 0.00001 0.00035 0.00013 0.00048 2.01057 D10 1.87199 0.00001 0.00038 0.00002 0.00040 1.87239 D11 -2.39247 -0.00001 0.00038 -0.00010 0.00029 -2.39219 D12 -0.19197 0.00000 0.00037 0.00003 0.00039 -0.19157 D13 1.08890 -0.00000 -0.00015 0.00003 -0.00013 1.08878 D14 -3.10575 -0.00001 -0.00017 0.00002 -0.00015 -3.10590 D15 -1.01238 -0.00001 -0.00015 -0.00005 -0.00020 -1.01258 D16 3.13363 0.00001 -0.00018 0.00008 -0.00009 3.13354 D17 -1.06102 0.00000 -0.00019 0.00008 -0.00012 -1.06114 D18 1.03235 -0.00000 -0.00018 0.00001 -0.00017 1.03218 D19 -0.95415 0.00001 -0.00018 0.00014 -0.00004 -0.95419 D20 1.13438 0.00001 -0.00020 0.00013 -0.00006 1.13432 D21 -3.05543 0.00000 -0.00018 0.00006 -0.00012 -3.05555 D22 0.83852 -0.00002 0.00020 -0.00012 0.00008 0.83860 D23 -0.89014 -0.00000 0.00006 0.00004 0.00010 -0.89004 D24 0.58288 -0.00001 -0.00027 -0.00006 -0.00034 0.58255 D25 -1.43710 0.00001 -0.00026 0.00004 -0.00022 -1.43732 D26 2.73448 0.00001 -0.00024 -0.00001 -0.00024 2.73424 D27 -1.13154 -0.00000 -0.00045 -0.00005 -0.00049 -1.13203 D28 0.96765 -0.00000 -0.00041 -0.00004 -0.00045 0.96720 D29 3.07295 -0.00000 -0.00041 -0.00006 -0.00048 3.07247 D30 3.13586 0.00000 -0.00046 0.00001 -0.00045 3.13540 D31 -1.04813 0.00000 -0.00042 0.00001 -0.00041 -1.04855 D32 1.05716 0.00000 -0.00042 -0.00001 -0.00044 1.05673 D33 1.04932 0.00000 -0.00046 0.00003 -0.00043 1.04889 D34 -3.13467 0.00000 -0.00042 0.00003 -0.00039 -3.13506 D35 -1.02938 0.00000 -0.00042 0.00001 -0.00041 -1.02979 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001071 0.001800 YES RMS Displacement 0.000280 0.001200 YES Predicted change in Energy=-2.967802D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4365 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5596 -DE/DX = 0.0 ! ! R3 R(1,11) 1.5184 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0927 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4483 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4324 -DE/DX = 0.0 ! ! R7 R(4,5) 1.4309 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0953 -DE/DX = 0.0 ! ! R9 R(5,7) 1.5152 -DE/DX = 0.0 ! ! R10 R(7,8) 1.0923 -DE/DX = 0.0 ! ! R11 R(7,9) 1.0912 -DE/DX = 0.0 ! ! R12 R(7,10) 1.0911 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0908 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0941 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0914 -DE/DX = 0.0 ! ! A1 A(2,1,5) 103.5547 -DE/DX = 0.0 ! ! A2 A(2,1,11) 112.3256 -DE/DX = 0.0 ! ! A3 A(2,1,15) 104.6805 -DE/DX = 0.0 ! ! A4 A(5,1,11) 113.6459 -DE/DX = 0.0 ! ! A5 A(5,1,15) 110.6514 -DE/DX = 0.0 ! ! A6 A(11,1,15) 111.372 -DE/DX = 0.0 ! ! A7 A(1,2,3) 102.8155 -DE/DX = 0.0 ! ! A8 A(2,3,4) 101.4832 -DE/DX = 0.0 ! ! A9 A(3,4,5) 101.9951 -DE/DX = 0.0 ! ! A10 A(1,5,4) 103.4024 -DE/DX = 0.0 ! ! A11 A(1,5,6) 108.9557 -DE/DX = 0.0 ! ! A12 A(1,5,7) 115.7103 -DE/DX = 0.0 ! ! A13 A(4,5,6) 108.8541 -DE/DX = 0.0 ! ! A14 A(4,5,7) 108.3232 -DE/DX = 0.0 ! ! A15 A(6,5,7) 111.156 -DE/DX = 0.0 ! ! A16 A(5,7,8) 109.9045 -DE/DX = 0.0 ! ! A17 A(5,7,9) 110.6788 -DE/DX = 0.0 ! ! A18 A(5,7,10) 110.6833 -DE/DX = 0.0 ! ! A19 A(8,7,9) 108.8607 -DE/DX = 0.0 ! ! A20 A(8,7,10) 107.9126 -DE/DX = 0.0 ! ! A21 A(9,7,10) 108.7324 -DE/DX = 0.0 ! ! A22 A(1,11,12) 110.6229 -DE/DX = 0.0 ! ! A23 A(1,11,13) 110.3993 -DE/DX = 0.0 ! ! A24 A(1,11,14) 110.4216 -DE/DX = 0.0 ! ! A25 A(12,11,13) 108.1425 -DE/DX = 0.0 ! ! A26 A(12,11,14) 108.7157 -DE/DX = 0.0 ! ! A27 A(13,11,14) 108.4689 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -25.9636 -DE/DX = 0.0 ! ! D2 D(11,1,2,3) 97.0618 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) -141.952 -DE/DX = 0.0 ! ! D4 D(2,1,5,4) -4.4248 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 111.2393 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) -122.6811 -DE/DX = 0.0 ! ! D7 D(11,1,5,4) -126.574 -DE/DX = 0.0 ! ! D8 D(11,1,5,6) -10.9099 -DE/DX = 0.0 ! ! D9 D(11,1,5,7) 115.1696 -DE/DX = 0.0 ! ! D10 D(15,1,5,4) 107.2574 -DE/DX = 0.0 ! ! D11 D(15,1,5,6) -137.0785 -DE/DX = 0.0 ! ! D12 D(15,1,5,7) -10.999 -DE/DX = 0.0 ! ! D13 D(2,1,11,12) 62.3895 -DE/DX = 0.0 ! ! D14 D(2,1,11,13) -177.9465 -DE/DX = 0.0 ! ! D15 D(2,1,11,14) -58.0051 -DE/DX = 0.0 ! ! D16 D(5,1,11,12) 179.5439 -DE/DX = 0.0 ! ! D17 D(5,1,11,13) -60.7921 -DE/DX = 0.0 ! ! D18 D(5,1,11,14) 59.1493 -DE/DX = 0.0 ! ! D19 D(15,1,11,12) -54.6688 -DE/DX = 0.0 ! ! D20 D(15,1,11,13) 64.9952 -DE/DX = 0.0 ! ! D21 D(15,1,11,14) -175.0634 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) 48.0437 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -51.001 -DE/DX = 0.0 ! ! D24 D(3,4,5,1) 33.3966 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) -82.3399 -DE/DX = 0.0 ! ! D26 D(3,4,5,7) 156.6741 -DE/DX = 0.0 ! ! D27 D(1,5,7,8) -64.8324 -DE/DX = 0.0 ! ! D28 D(1,5,7,9) 55.4425 -DE/DX = 0.0 ! ! D29 D(1,5,7,10) 176.0671 -DE/DX = 0.0 ! ! D30 D(4,5,7,8) 179.6714 -DE/DX = 0.0 ! ! D31 D(4,5,7,9) -60.0537 -DE/DX = 0.0 ! ! D32 D(4,5,7,10) 60.5709 -DE/DX = 0.0 ! ! D33 D(6,5,7,8) 60.1216 -DE/DX = 0.0 ! ! D34 D(6,5,7,9) -179.6035 -DE/DX = 0.0 ! ! D35 D(6,5,7,10) -58.9789 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044140 0.053668 -0.149573 2 8 0 0.124197 0.557585 1.185038 3 8 0 1.180484 -0.280339 1.713960 4 8 0 2.143977 -0.226865 0.655370 5 6 0 1.349386 -0.560005 -0.487067 6 1 0 1.253518 -1.649543 -0.546023 7 6 0 2.031444 -0.003516 -1.720364 8 1 0 1.447966 -0.248765 -2.610594 9 1 0 2.129153 1.081048 -1.650373 10 1 0 3.025139 -0.437842 -1.840257 11 6 0 -1.187839 -0.939918 -0.250979 12 1 0 -2.135280 -0.462307 0.002189 13 1 0 -1.264704 -1.330201 -1.270180 14 1 0 -1.025523 -1.778092 0.428876 15 1 0 -0.232285 0.940977 -0.758932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.436474 0.000000 3 O 2.254777 1.448315 0.000000 4 O 2.348295 2.230565 1.432407 0.000000 5 C 1.559619 2.355001 2.225142 1.430916 0.000000 6 H 2.177617 3.023797 2.643402 2.064043 1.095336 7 C 2.603595 3.520481 3.548992 2.388862 1.515225 8 H 2.893868 4.099925 4.332933 3.339376 2.148477 9 H 2.833922 3.511896 3.751277 2.650907 2.157399 10 H 3.538427 4.307987 4.007495 2.655017 2.157358 11 C 1.518401 2.454811 3.147218 3.525750 2.576351 12 H 2.159196 2.746734 3.735982 4.335218 3.520201 13 H 2.158849 3.394242 3.998280 4.067456 2.835478 14 H 2.157096 2.710908 2.959928 3.536006 2.821858 15 H 1.092718 2.013228 3.098826 3.001787 2.197394 6 7 8 9 10 6 H 0.000000 7 C 2.166484 0.000000 8 H 2.502487 1.092293 0.000000 9 H 3.072857 1.091203 1.776076 0.000000 10 H 2.506372 1.091074 1.765402 1.773662 0.000000 11 C 2.559462 3.660564 3.604573 4.128564 4.530681 12 H 3.632357 4.532027 4.439807 4.826831 5.479519 13 H 2.639664 3.581530 3.213222 4.180543 4.418602 14 H 2.482133 4.136836 4.206587 4.738137 4.832505 15 H 2.993950 2.634557 2.769004 2.527979 3.698813 11 12 13 14 15 11 C 0.000000 12 H 1.090802 0.000000 13 H 1.094075 1.769199 0.000000 14 H 1.091369 1.773390 1.773303 0.000000 15 H 2.169992 2.483928 2.546668 3.071393 0.000000 Stoichiometry C4H8O3 Framework group C1[X(C4H8O3)] Deg. of freedom 39 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 -0.569530 -0.559537 -0.410509 2 8 0 -1.077162 0.745662 -0.730229 3 8 0 -0.498730 1.577677 0.304559 4 8 0 0.872419 1.164771 0.269222 5 6 0 0.756521 -0.258954 0.353461 6 1 0 0.633861 -0.542547 1.404313 7 6 0 2.009069 -0.874580 -0.236483 8 1 0 1.950245 -1.963816 -0.179849 9 1 0 2.127321 -0.581529 -1.280927 10 1 0 2.892922 -0.556921 0.318800 11 6 0 -1.561121 -1.383528 0.391568 12 1 0 -2.470920 -1.557419 -0.184520 13 1 0 -1.129567 -2.355516 0.648474 14 1 0 -1.825353 -0.867316 1.316118 15 1 0 -0.360369 -1.020218 -1.379044 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4636240 2.8646067 1.8557001 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.24021 -19.19902 -19.19385 -10.24869 -10.24677 Alpha occ. eigenvalues -- -10.18566 -10.17893 -1.19447 -1.02933 -0.89998 Alpha occ. eigenvalues -- -0.76728 -0.75447 -0.65234 -0.62536 -0.53399 Alpha occ. eigenvalues -- -0.51905 -0.50171 -0.46402 -0.44570 -0.43043 Alpha occ. eigenvalues -- -0.42415 -0.40778 -0.39582 -0.37833 -0.36669 Alpha occ. eigenvalues -- -0.34679 -0.30297 -0.26490 Alpha virt. eigenvalues -- -0.00538 -0.00418 0.01039 0.01859 0.02314 Alpha virt. eigenvalues -- 0.03675 0.04270 0.05976 0.06298 0.06755 Alpha virt. eigenvalues -- 0.07096 0.08061 0.08296 0.09071 0.11628 Alpha virt. eigenvalues -- 0.12488 0.13154 0.14253 0.15067 0.16157 Alpha virt. eigenvalues -- 0.17212 0.17928 0.18614 0.19773 0.20819 Alpha virt. eigenvalues -- 0.21836 0.22227 0.22398 0.23546 0.24065 Alpha virt. eigenvalues -- 0.25349 0.27290 0.27487 0.29154 0.30214 Alpha virt. eigenvalues -- 0.30575 0.31791 0.32252 0.34288 0.34658 Alpha virt. eigenvalues -- 0.37894 0.38139 0.38922 0.39966 0.42153 Alpha virt. eigenvalues -- 0.45632 0.46645 0.47044 0.49908 0.51207 Alpha virt. eigenvalues -- 0.53228 0.55758 0.56337 0.57309 0.58135 Alpha virt. eigenvalues -- 0.58441 0.60831 0.63415 0.64224 0.65863 Alpha virt. eigenvalues -- 0.67552 0.68461 0.71937 0.72323 0.73393 Alpha virt. eigenvalues -- 0.79295 0.84283 0.84597 0.90389 0.92267 Alpha virt. eigenvalues -- 0.94729 0.95767 0.97662 1.00816 1.03798 Alpha virt. eigenvalues -- 1.05106 1.06155 1.07154 1.08368 1.10108 Alpha virt. eigenvalues -- 1.12347 1.15132 1.16235 1.17256 1.18318 Alpha virt. eigenvalues -- 1.21287 1.22805 1.24221 1.26804 1.27995 Alpha virt. eigenvalues -- 1.28902 1.31188 1.33085 1.37971 1.42864 Alpha virt. eigenvalues -- 1.43256 1.45107 1.45298 1.47979 1.53896 Alpha virt. eigenvalues -- 1.57362 1.60173 1.62457 1.65342 1.67754 Alpha virt. eigenvalues -- 1.72717 1.77960 1.80238 1.81024 1.82375 Alpha virt. eigenvalues -- 1.87173 1.89254 1.92723 1.97949 2.00626 Alpha virt. eigenvalues -- 2.02611 2.10609 2.12704 2.16523 2.17862 Alpha virt. eigenvalues -- 2.18432 2.20080 2.22339 2.23515 2.23924 Alpha virt. eigenvalues -- 2.30500 2.32420 2.34536 2.35931 2.36968 Alpha virt. eigenvalues -- 2.39892 2.41884 2.43318 2.45209 2.49967 Alpha virt. eigenvalues -- 2.54340 2.61999 2.65492 2.66344 2.68663 Alpha virt. eigenvalues -- 2.69756 2.74243 2.79657 2.81718 2.87000 Alpha virt. eigenvalues -- 2.90798 2.92737 3.16297 3.20277 3.20682 Alpha virt. eigenvalues -- 3.23918 3.29062 3.30738 3.31602 3.34895 Alpha virt. eigenvalues -- 3.37592 3.40345 3.47843 3.49492 3.51601 Alpha virt. eigenvalues -- 3.55288 3.58188 3.61746 3.62299 3.67297 Alpha virt. eigenvalues -- 3.72308 3.75079 3.82231 3.92982 3.98575 Alpha virt. eigenvalues -- 4.03244 4.20620 4.21742 4.22548 4.23698 Alpha virt. eigenvalues -- 4.26928 4.51451 4.53296 4.85290 4.86577 Alpha virt. eigenvalues -- 4.97528 5.04314 5.10236 5.37414 5.55536 Alpha virt. eigenvalues -- 5.57977 5.80510 6.74714 6.79883 6.89785 Alpha virt. eigenvalues -- 6.92166 6.92746 7.00366 7.02716 7.05305 Alpha virt. eigenvalues -- 7.08184 7.09010 7.15977 7.21243 7.23965 Alpha virt. eigenvalues -- 7.44177 7.65248 23.84504 23.94213 23.98281 Alpha virt. eigenvalues -- 24.02624 49.86954 49.88044 50.00140 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.933855 0.260408 -0.108030 0.031467 -0.432543 -0.113160 2 O 0.260408 7.999378 0.091656 -0.044880 0.045802 -0.000075 3 O -0.108030 0.091656 7.880451 0.077579 -0.028437 0.012050 4 O 0.031467 -0.044880 0.077579 8.024005 0.232855 -0.046708 5 C -0.432543 0.045802 -0.028437 0.232855 5.688121 0.479203 6 H -0.113160 -0.000075 0.012050 -0.046708 0.479203 0.617428 7 C 0.169978 -0.034527 0.024411 -0.059378 -0.136802 -0.055602 8 H -0.004508 0.000179 -0.000449 0.007312 -0.027497 -0.003827 9 H -0.018874 -0.000093 0.001077 -0.001442 -0.039888 0.006993 10 H 0.018013 -0.000462 -0.000985 -0.003955 -0.043465 -0.006018 11 C -0.335568 -0.094242 0.054082 -0.017060 0.204883 0.016176 12 H -0.049043 -0.003227 -0.000060 -0.000239 0.016682 0.000130 13 H 0.000910 0.008766 -0.001962 -0.000260 -0.012639 -0.000831 14 H -0.051633 -0.005423 0.005249 -0.001458 -0.012059 0.003881 15 H 0.486796 -0.049365 0.007437 -0.001094 -0.072089 0.006580 7 8 9 10 11 12 1 C 0.169978 -0.004508 -0.018874 0.018013 -0.335568 -0.049043 2 O -0.034527 0.000179 -0.000093 -0.000462 -0.094242 -0.003227 3 O 0.024411 -0.000449 0.001077 -0.000985 0.054082 -0.000060 4 O -0.059378 0.007312 -0.001442 -0.003955 -0.017060 -0.000239 5 C -0.136802 -0.027497 -0.039888 -0.043465 0.204883 0.016682 6 H -0.055602 -0.003827 0.006993 -0.006018 0.016176 0.000130 7 C 5.427187 0.400107 0.420883 0.411014 -0.095229 -0.000866 8 H 0.400107 0.557332 -0.027806 -0.027012 -0.002371 -0.000029 9 H 0.420883 -0.027806 0.535005 -0.024645 0.004503 0.000009 10 H 0.411014 -0.027012 -0.024645 0.542933 -0.002683 0.000013 11 C -0.095229 -0.002371 0.004503 -0.002683 5.573715 0.414910 12 H -0.000866 -0.000029 0.000009 0.000013 0.414910 0.548160 13 H 0.000336 0.000198 0.000003 -0.000006 0.375916 -0.028000 14 H 0.000278 -0.000008 0.000033 0.000007 0.435907 -0.023527 15 H 0.001930 -0.001474 0.004226 0.000255 -0.067363 -0.004986 13 14 15 1 C 0.000910 -0.051633 0.486796 2 O 0.008766 -0.005423 -0.049365 3 O -0.001962 0.005249 0.007437 4 O -0.000260 -0.001458 -0.001094 5 C -0.012639 -0.012059 -0.072089 6 H -0.000831 0.003881 0.006580 7 C 0.000336 0.000278 0.001930 8 H 0.000198 -0.000008 -0.001474 9 H 0.000003 0.000033 0.004226 10 H -0.000006 0.000007 0.000255 11 C 0.375916 0.435907 -0.067363 12 H -0.028000 -0.023527 -0.004986 13 H 0.566765 -0.029417 -0.002376 14 H -0.029417 0.531817 0.006346 15 H -0.002376 0.006346 0.594301 Mulliken charges: 1 1 C 0.211933 2 O -0.173895 3 O -0.014070 4 O -0.196744 5 C 0.137873 6 H 0.083780 7 C -0.473719 8 H 0.129852 9 H 0.140017 10 H 0.136996 11 C -0.465577 12 H 0.130073 13 H 0.122597 14 H 0.140008 15 H 0.090876 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.302809 2 O -0.173895 3 O -0.014070 4 O -0.196744 5 C 0.221653 7 C -0.066854 11 C -0.072899 Electronic spatial extent (au): = 717.4813 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7898 Y= -3.7312 Z= 0.3258 Tot= 3.8278 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7390 YY= -44.8045 ZZ= -42.2571 XY= 0.1796 XZ= -0.6126 YZ= 0.6601 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1945 YY= -1.8710 ZZ= 0.6764 XY= 0.1796 XZ= -0.6126 YZ= 0.6601 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.0433 YYY= 6.0580 ZZZ= -0.4998 XYY= -1.3033 XXY= -0.6071 XXZ= 0.7575 XZZ= 0.1088 YZZ= 2.0346 YYZ= -0.4044 XYZ= -1.5392 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -455.4996 YYYY= -345.5635 ZZZZ= -112.8450 XXXY= 0.2338 XXXZ= 6.2153 YYYX= -5.7395 YYYZ= 0.4653 ZZZX= 1.2908 ZZZY= 3.7589 XXYY= -139.1295 XXZZ= -96.3876 YYZZ= -79.1761 XXYZ= 2.6172 YYXZ= 1.4424 ZZXY= 0.4571 N-N= 3.384391828758D+02 E-N=-1.574353313666D+03 KE= 3.814473559393D+02 B after Tr= 0.011989 -0.083927 0.108695 Rot= 0.999130 0.003024 -0.012384 -0.039716 Ang= 4.78 deg. Final structure in terms of initial Z-matrix: C O,1,B1 O,2,B2,1,A1 O,3,B3,2,A2,1,D1,0 C,1,B4,2,A3,3,D2,0 H,5,B5,1,A4,2,D3,0 C,5,B6,1,A5,2,D4,0 H,7,B7,5,A6,1,D5,0 H,7,B8,5,A7,1,D6,0 H,7,B9,5,A8,1,D7,0 C,1,B10,2,A9,3,D8,0 H,11,B11,1,A10,2,D9,0 H,11,B12,1,A11,2,D10,0 H,11,B13,1,A12,2,D11,0 H,1,B14,2,A13,3,D12,0 Variables: B1=1.43647388 B2=1.4483152 B3=1.43240668 B4=1.5596189 B5=1.09533579 B6=1.51522476 B7=1.09229259 B8=1.09120315 B9=1.09107421 B10=1.51840116 B11=1.09080238 B12=1.09407455 B13=1.09136941 B14=1.09271849 A1=102.81550025 A2=101.48315421 A3=103.55472521 A4=108.95574912 A5=115.71031281 A6=109.90445892 A7=110.67882547 A8=110.68333979 A9=112.32558008 A10=110.62292188 A11=110.39927312 A12=110.42156439 A13=104.68050872 D1=48.04372673 D2=-25.96359602 D3=111.23931292 D4=-122.68112698 D5=-64.83243074 D6=55.44249612 D7=176.0671372 D8=97.06180525 D9=62.38950252 D10=-177.94647038 D11=-58.00507484 D12=-141.95202182 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\C4H8O3\ESSELMAN\08-Jul- 2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C4H8O3 trans-2-butene molozon ide C1\\0,1\C,-0.0441403742,0.0536676425,-0.149573401\O,0.1241970055,0 .557584752,1.1850378856\O,1.1804840182,-0.2803392133,1.7139595254\O,2. 1439766481,-0.2268645682,0.6553702256\C,1.3493859465,-0.5600045076,-0. 4870670952\H,1.2535183176,-1.6495429966,-0.5460227049\C,2.0314444275,- 0.0035155857,-1.720364462\H,1.4479660805,-0.248765317,-2.610594039\H,2 .1291532273,1.0810481242,-1.6503726125\H,3.0251389719,-0.4378424858,-1 .8402570662\C,-1.1878394019,-0.9399175153,-0.2509792508\H,-2.135279883 ,-0.4623066483,0.0021891191\H,-1.2647042711,-1.3302014638,-1.270179603 4\H,-1.0255234473,-1.778092251,0.4288764951\H,-0.2322849339,0.94097706 71,-0.7589315089\\Version=ES64L-G16RevC.01\State=1-A\HF=-382.8607667\R MSD=3.689e-09\RMSF=2.410e-05\Dipole=-0.4451164,-0.3561363,-1.3938993\Q uadrupole=0.3894668,0.346068,-0.7355348,0.0360113,-0.8302383,-0.926060 2\PG=C01 [X(C4H8O3)]\\@ The archive entry for this job was punched. EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND Job cpu time: 0 days 0 hours 43 minutes 50.2 seconds. Elapsed time: 0 days 0 hours 2 minutes 49.4 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Tue Jul 8 14:48:20 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=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=2,28=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-1704971/269104/Gau-91252.chk" ----------------------------------- C4H8O3 trans-2-butene molozonide C1 ----------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0441403742,0.0536676425,-0.149573401 O,0,0.1241970055,0.557584752,1.1850378856 O,0,1.1804840182,-0.2803392133,1.7139595254 O,0,2.1439766481,-0.2268645682,0.6553702256 C,0,1.3493859465,-0.5600045076,-0.4870670952 H,0,1.2535183176,-1.6495429966,-0.5460227049 C,0,2.0314444275,-0.0035155857,-1.720364462 H,0,1.4479660805,-0.248765317,-2.610594039 H,0,2.1291532273,1.0810481242,-1.6503726125 H,0,3.0251389719,-0.4378424858,-1.8402570662 C,0,-1.1878394019,-0.9399175153,-0.2509792508 H,0,-2.135279883,-0.4623066483,0.0021891191 H,0,-1.2647042711,-1.3302014638,-1.2701796034 H,0,-1.0255234473,-1.778092251,0.4288764951 H,0,-0.2322849339,0.9409770671,-0.7589315089 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4365 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.5596 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.5184 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.0927 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4483 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4324 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.4309 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.0953 calculate D2E/DX2 analytically ! ! R9 R(5,7) 1.5152 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.0923 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.0912 calculate D2E/DX2 analytically ! ! R12 R(7,10) 1.0911 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0908 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0941 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0914 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 103.5547 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 112.3256 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 104.6805 calculate D2E/DX2 analytically ! ! A4 A(5,1,11) 113.6459 calculate D2E/DX2 analytically ! ! A5 A(5,1,15) 110.6514 calculate D2E/DX2 analytically ! ! A6 A(11,1,15) 111.372 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 102.8155 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 101.4832 calculate D2E/DX2 analytically ! ! A9 A(3,4,5) 101.9951 calculate D2E/DX2 analytically ! ! A10 A(1,5,4) 103.4024 calculate D2E/DX2 analytically ! ! A11 A(1,5,6) 108.9557 calculate D2E/DX2 analytically ! ! A12 A(1,5,7) 115.7103 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 108.8541 calculate D2E/DX2 analytically ! ! A14 A(4,5,7) 108.3232 calculate D2E/DX2 analytically ! ! A15 A(6,5,7) 111.156 calculate D2E/DX2 analytically ! ! A16 A(5,7,8) 109.9045 calculate D2E/DX2 analytically ! ! A17 A(5,7,9) 110.6788 calculate D2E/DX2 analytically ! ! A18 A(5,7,10) 110.6833 calculate D2E/DX2 analytically ! ! A19 A(8,7,9) 108.8607 calculate D2E/DX2 analytically ! ! A20 A(8,7,10) 107.9126 calculate D2E/DX2 analytically ! ! A21 A(9,7,10) 108.7324 calculate D2E/DX2 analytically ! ! A22 A(1,11,12) 110.6229 calculate D2E/DX2 analytically ! ! A23 A(1,11,13) 110.3993 calculate D2E/DX2 analytically ! ! A24 A(1,11,14) 110.4216 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 108.1425 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 108.7157 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 108.4689 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -25.9636 calculate D2E/DX2 analytically ! ! D2 D(11,1,2,3) 97.0618 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) -141.952 calculate D2E/DX2 analytically ! ! D4 D(2,1,5,4) -4.4248 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) 111.2393 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,7) -122.6811 calculate D2E/DX2 analytically ! ! D7 D(11,1,5,4) -126.574 calculate D2E/DX2 analytically ! ! D8 D(11,1,5,6) -10.9099 calculate D2E/DX2 analytically ! ! D9 D(11,1,5,7) 115.1696 calculate D2E/DX2 analytically ! ! D10 D(15,1,5,4) 107.2574 calculate D2E/DX2 analytically ! ! D11 D(15,1,5,6) -137.0785 calculate D2E/DX2 analytically ! ! D12 D(15,1,5,7) -10.999 calculate D2E/DX2 analytically ! ! D13 D(2,1,11,12) 62.3895 calculate D2E/DX2 analytically ! ! D14 D(2,1,11,13) -177.9465 calculate D2E/DX2 analytically ! ! D15 D(2,1,11,14) -58.0051 calculate D2E/DX2 analytically ! ! D16 D(5,1,11,12) 179.5439 calculate D2E/DX2 analytically ! ! D17 D(5,1,11,13) -60.7921 calculate D2E/DX2 analytically ! ! D18 D(5,1,11,14) 59.1493 calculate D2E/DX2 analytically ! ! D19 D(15,1,11,12) -54.6688 calculate D2E/DX2 analytically ! ! D20 D(15,1,11,13) 64.9952 calculate D2E/DX2 analytically ! ! D21 D(15,1,11,14) -175.0634 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,4) 48.0437 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) -51.001 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,1) 33.3966 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,6) -82.3399 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,7) 156.6741 calculate D2E/DX2 analytically ! ! D27 D(1,5,7,8) -64.8324 calculate D2E/DX2 analytically ! ! D28 D(1,5,7,9) 55.4425 calculate D2E/DX2 analytically ! ! D29 D(1,5,7,10) 176.0671 calculate D2E/DX2 analytically ! ! D30 D(4,5,7,8) 179.6714 calculate D2E/DX2 analytically ! ! D31 D(4,5,7,9) -60.0537 calculate D2E/DX2 analytically ! ! D32 D(4,5,7,10) 60.5709 calculate D2E/DX2 analytically ! ! D33 D(6,5,7,8) 60.1216 calculate D2E/DX2 analytically ! ! D34 D(6,5,7,9) -179.6035 calculate D2E/DX2 analytically ! ! D35 D(6,5,7,10) -58.9789 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 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 -0.044140 0.053668 -0.149573 2 8 0 0.124197 0.557585 1.185038 3 8 0 1.180484 -0.280339 1.713960 4 8 0 2.143977 -0.226865 0.655370 5 6 0 1.349386 -0.560005 -0.487067 6 1 0 1.253518 -1.649543 -0.546023 7 6 0 2.031444 -0.003516 -1.720364 8 1 0 1.447966 -0.248765 -2.610594 9 1 0 2.129153 1.081048 -1.650373 10 1 0 3.025139 -0.437842 -1.840257 11 6 0 -1.187839 -0.939918 -0.250979 12 1 0 -2.135280 -0.462307 0.002189 13 1 0 -1.264704 -1.330201 -1.270180 14 1 0 -1.025523 -1.778092 0.428876 15 1 0 -0.232285 0.940977 -0.758932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.436474 0.000000 3 O 2.254777 1.448315 0.000000 4 O 2.348295 2.230565 1.432407 0.000000 5 C 1.559619 2.355001 2.225142 1.430916 0.000000 6 H 2.177617 3.023797 2.643402 2.064043 1.095336 7 C 2.603595 3.520481 3.548992 2.388862 1.515225 8 H 2.893868 4.099925 4.332933 3.339376 2.148477 9 H 2.833922 3.511896 3.751277 2.650907 2.157399 10 H 3.538427 4.307987 4.007495 2.655017 2.157358 11 C 1.518401 2.454811 3.147218 3.525750 2.576351 12 H 2.159196 2.746734 3.735982 4.335218 3.520201 13 H 2.158849 3.394242 3.998280 4.067456 2.835478 14 H 2.157096 2.710908 2.959928 3.536006 2.821858 15 H 1.092718 2.013228 3.098826 3.001787 2.197394 6 7 8 9 10 6 H 0.000000 7 C 2.166484 0.000000 8 H 2.502487 1.092293 0.000000 9 H 3.072857 1.091203 1.776076 0.000000 10 H 2.506372 1.091074 1.765402 1.773662 0.000000 11 C 2.559462 3.660564 3.604573 4.128564 4.530681 12 H 3.632357 4.532027 4.439807 4.826831 5.479519 13 H 2.639664 3.581530 3.213222 4.180543 4.418602 14 H 2.482133 4.136836 4.206587 4.738137 4.832505 15 H 2.993950 2.634557 2.769004 2.527979 3.698813 11 12 13 14 15 11 C 0.000000 12 H 1.090802 0.000000 13 H 1.094075 1.769199 0.000000 14 H 1.091369 1.773390 1.773303 0.000000 15 H 2.169992 2.483928 2.546668 3.071393 0.000000 Stoichiometry C4H8O3 Framework group C1[X(C4H8O3)] Deg. of freedom 39 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 -0.569530 -0.559537 -0.410509 2 8 0 -1.077162 0.745662 -0.730229 3 8 0 -0.498730 1.577677 0.304559 4 8 0 0.872419 1.164771 0.269222 5 6 0 0.756521 -0.258954 0.353461 6 1 0 0.633861 -0.542547 1.404313 7 6 0 2.009069 -0.874580 -0.236483 8 1 0 1.950245 -1.963816 -0.179849 9 1 0 2.127321 -0.581529 -1.280927 10 1 0 2.892922 -0.556921 0.318800 11 6 0 -1.561121 -1.383528 0.391568 12 1 0 -2.470920 -1.557419 -0.184520 13 1 0 -1.129567 -2.355516 0.648474 14 1 0 -1.825353 -0.867316 1.316118 15 1 0 -0.360369 -1.020218 -1.379044 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4636240 2.8646067 1.8557001 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 251 symmetry adapted cartesian basis functions of A symmetry. There are 237 symmetry adapted basis functions of A symmetry. 237 basis functions, 358 primitive gaussians, 251 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 338.4391828758 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 237 RedAO= T EigKep= 3.26D-05 NBF= 237 NBsUse= 237 1.00D-06 EigRej= -1.00D+00 NBFU= 237 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269104/Gau-91252.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) = -382.860766690 A.U. after 1 cycles NFock= 1 Conv=0.22D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 237 NBasis= 237 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 237 NOA= 28 NOB= 28 NVA= 209 NVB= 209 **** Warning!!: The largest alpha MO coefficient is 0.39810041D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=414963498. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.22D-14 2.08D-09 XBig12= 4.41D+01 1.30D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.22D-14 2.08D-09 XBig12= 1.75D+01 5.19D-01. 45 vectors produced by pass 2 Test12= 1.22D-14 2.08D-09 XBig12= 3.23D-01 6.45D-02. 45 vectors produced by pass 3 Test12= 1.22D-14 2.08D-09 XBig12= 1.79D-03 5.03D-03. 45 vectors produced by pass 4 Test12= 1.22D-14 2.08D-09 XBig12= 5.09D-06 2.49D-04. 32 vectors produced by pass 5 Test12= 1.22D-14 2.08D-09 XBig12= 6.32D-09 8.51D-06. 6 vectors produced by pass 6 Test12= 1.22D-14 2.08D-09 XBig12= 8.03D-12 3.80D-07. 3 vectors produced by pass 7 Test12= 1.22D-14 2.08D-09 XBig12= 1.26D-14 1.84D-08. InvSVY: IOpt=1 It= 1 EMax= 2.06D-15 Solved reduced A of dimension 266 with 48 vectors. Isotropic polarizability for W= 0.000000 61.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.24021 -19.19902 -19.19385 -10.24869 -10.24677 Alpha occ. eigenvalues -- -10.18566 -10.17893 -1.19447 -1.02933 -0.89998 Alpha occ. eigenvalues -- -0.76728 -0.75447 -0.65234 -0.62536 -0.53399 Alpha occ. eigenvalues -- -0.51905 -0.50171 -0.46402 -0.44570 -0.43043 Alpha occ. eigenvalues -- -0.42415 -0.40778 -0.39582 -0.37833 -0.36669 Alpha occ. eigenvalues -- -0.34679 -0.30297 -0.26490 Alpha virt. eigenvalues -- -0.00538 -0.00418 0.01039 0.01859 0.02314 Alpha virt. eigenvalues -- 0.03675 0.04270 0.05976 0.06298 0.06755 Alpha virt. eigenvalues -- 0.07096 0.08061 0.08296 0.09071 0.11628 Alpha virt. eigenvalues -- 0.12488 0.13154 0.14253 0.15067 0.16157 Alpha virt. eigenvalues -- 0.17212 0.17928 0.18614 0.19773 0.20819 Alpha virt. eigenvalues -- 0.21836 0.22227 0.22398 0.23546 0.24065 Alpha virt. eigenvalues -- 0.25349 0.27290 0.27487 0.29154 0.30214 Alpha virt. eigenvalues -- 0.30575 0.31791 0.32252 0.34288 0.34658 Alpha virt. eigenvalues -- 0.37894 0.38139 0.38922 0.39966 0.42153 Alpha virt. eigenvalues -- 0.45632 0.46645 0.47044 0.49908 0.51207 Alpha virt. eigenvalues -- 0.53228 0.55758 0.56337 0.57309 0.58135 Alpha virt. eigenvalues -- 0.58441 0.60831 0.63415 0.64224 0.65863 Alpha virt. eigenvalues -- 0.67552 0.68461 0.71937 0.72323 0.73393 Alpha virt. eigenvalues -- 0.79295 0.84283 0.84597 0.90389 0.92267 Alpha virt. eigenvalues -- 0.94729 0.95767 0.97662 1.00816 1.03798 Alpha virt. eigenvalues -- 1.05106 1.06155 1.07154 1.08368 1.10108 Alpha virt. eigenvalues -- 1.12347 1.15132 1.16235 1.17256 1.18318 Alpha virt. eigenvalues -- 1.21287 1.22805 1.24221 1.26804 1.27995 Alpha virt. eigenvalues -- 1.28902 1.31188 1.33085 1.37971 1.42864 Alpha virt. eigenvalues -- 1.43256 1.45107 1.45298 1.47979 1.53896 Alpha virt. eigenvalues -- 1.57362 1.60173 1.62457 1.65342 1.67754 Alpha virt. eigenvalues -- 1.72717 1.77960 1.80238 1.81024 1.82375 Alpha virt. eigenvalues -- 1.87173 1.89254 1.92723 1.97949 2.00626 Alpha virt. eigenvalues -- 2.02611 2.10609 2.12704 2.16523 2.17862 Alpha virt. eigenvalues -- 2.18432 2.20080 2.22339 2.23515 2.23924 Alpha virt. eigenvalues -- 2.30500 2.32420 2.34536 2.35931 2.36968 Alpha virt. eigenvalues -- 2.39892 2.41884 2.43318 2.45209 2.49967 Alpha virt. eigenvalues -- 2.54340 2.61999 2.65492 2.66344 2.68663 Alpha virt. eigenvalues -- 2.69756 2.74243 2.79657 2.81718 2.87000 Alpha virt. eigenvalues -- 2.90798 2.92737 3.16297 3.20277 3.20682 Alpha virt. eigenvalues -- 3.23918 3.29062 3.30738 3.31602 3.34895 Alpha virt. eigenvalues -- 3.37592 3.40345 3.47843 3.49492 3.51601 Alpha virt. eigenvalues -- 3.55288 3.58188 3.61746 3.62299 3.67297 Alpha virt. eigenvalues -- 3.72308 3.75079 3.82231 3.92982 3.98575 Alpha virt. eigenvalues -- 4.03244 4.20620 4.21742 4.22548 4.23698 Alpha virt. eigenvalues -- 4.26928 4.51451 4.53296 4.85290 4.86577 Alpha virt. eigenvalues -- 4.97528 5.04314 5.10236 5.37414 5.55536 Alpha virt. eigenvalues -- 5.57977 5.80510 6.74714 6.79883 6.89785 Alpha virt. eigenvalues -- 6.92166 6.92746 7.00366 7.02716 7.05305 Alpha virt. eigenvalues -- 7.08184 7.09010 7.15977 7.21243 7.23965 Alpha virt. eigenvalues -- 7.44177 7.65248 23.84504 23.94213 23.98281 Alpha virt. eigenvalues -- 24.02624 49.86954 49.88044 50.00140 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.933855 0.260408 -0.108030 0.031467 -0.432543 -0.113160 2 O 0.260408 7.999378 0.091656 -0.044880 0.045802 -0.000075 3 O -0.108030 0.091656 7.880451 0.077579 -0.028437 0.012050 4 O 0.031467 -0.044880 0.077579 8.024006 0.232855 -0.046708 5 C -0.432543 0.045802 -0.028437 0.232855 5.688121 0.479203 6 H -0.113160 -0.000075 0.012050 -0.046708 0.479203 0.617428 7 C 0.169978 -0.034527 0.024411 -0.059378 -0.136802 -0.055602 8 H -0.004508 0.000179 -0.000449 0.007312 -0.027497 -0.003827 9 H -0.018874 -0.000093 0.001077 -0.001442 -0.039888 0.006993 10 H 0.018013 -0.000462 -0.000985 -0.003955 -0.043465 -0.006018 11 C -0.335568 -0.094242 0.054082 -0.017060 0.204883 0.016176 12 H -0.049043 -0.003227 -0.000060 -0.000239 0.016682 0.000130 13 H 0.000910 0.008766 -0.001962 -0.000260 -0.012639 -0.000831 14 H -0.051633 -0.005423 0.005249 -0.001458 -0.012059 0.003881 15 H 0.486796 -0.049365 0.007437 -0.001094 -0.072089 0.006580 7 8 9 10 11 12 1 C 0.169978 -0.004508 -0.018874 0.018013 -0.335568 -0.049043 2 O -0.034527 0.000179 -0.000093 -0.000462 -0.094242 -0.003227 3 O 0.024411 -0.000449 0.001077 -0.000985 0.054082 -0.000060 4 O -0.059378 0.007312 -0.001442 -0.003955 -0.017060 -0.000239 5 C -0.136802 -0.027497 -0.039888 -0.043465 0.204883 0.016682 6 H -0.055602 -0.003827 0.006993 -0.006018 0.016176 0.000130 7 C 5.427187 0.400107 0.420883 0.411014 -0.095229 -0.000866 8 H 0.400107 0.557332 -0.027806 -0.027012 -0.002371 -0.000029 9 H 0.420883 -0.027806 0.535005 -0.024645 0.004503 0.000009 10 H 0.411014 -0.027012 -0.024645 0.542933 -0.002683 0.000013 11 C -0.095229 -0.002371 0.004503 -0.002683 5.573715 0.414910 12 H -0.000866 -0.000029 0.000009 0.000013 0.414910 0.548160 13 H 0.000336 0.000198 0.000003 -0.000006 0.375916 -0.028000 14 H 0.000278 -0.000008 0.000033 0.000007 0.435907 -0.023527 15 H 0.001930 -0.001474 0.004226 0.000255 -0.067363 -0.004986 13 14 15 1 C 0.000910 -0.051633 0.486796 2 O 0.008766 -0.005423 -0.049365 3 O -0.001962 0.005249 0.007437 4 O -0.000260 -0.001458 -0.001094 5 C -0.012639 -0.012059 -0.072089 6 H -0.000831 0.003881 0.006580 7 C 0.000336 0.000278 0.001930 8 H 0.000198 -0.000008 -0.001474 9 H 0.000003 0.000033 0.004226 10 H -0.000006 0.000007 0.000255 11 C 0.375916 0.435907 -0.067363 12 H -0.028000 -0.023527 -0.004986 13 H 0.566765 -0.029417 -0.002376 14 H -0.029417 0.531817 0.006346 15 H -0.002376 0.006346 0.594301 Mulliken charges: 1 1 C 0.211933 2 O -0.173895 3 O -0.014070 4 O -0.196744 5 C 0.137872 6 H 0.083780 7 C -0.473719 8 H 0.129852 9 H 0.140017 10 H 0.136996 11 C -0.465577 12 H 0.130073 13 H 0.122597 14 H 0.140008 15 H 0.090876 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.302809 2 O -0.173895 3 O -0.014070 4 O -0.196744 5 C 0.221653 7 C -0.066854 11 C -0.072899 APT charges: 1 1 C 0.361791 2 O -0.378755 3 O 0.047675 4 O -0.372442 5 C 0.367317 6 H -0.054508 7 C 0.039370 8 H 0.002796 9 H 0.004314 10 H 0.003588 11 C 0.005214 12 H -0.000045 13 H -0.005965 14 H 0.007266 15 H -0.027613 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.334178 2 O -0.378755 3 O 0.047675 4 O -0.372442 5 C 0.312809 7 C 0.050066 11 C 0.006469 Electronic spatial extent (au): = 717.4813 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7898 Y= -3.7312 Z= 0.3258 Tot= 3.8278 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7390 YY= -44.8045 ZZ= -42.2571 XY= 0.1796 XZ= -0.6126 YZ= 0.6601 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1945 YY= -1.8710 ZZ= 0.6764 XY= 0.1796 XZ= -0.6126 YZ= 0.6601 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.0433 YYY= 6.0580 ZZZ= -0.4998 XYY= -1.3033 XXY= -0.6071 XXZ= 0.7575 XZZ= 0.1088 YZZ= 2.0346 YYZ= -0.4044 XYZ= -1.5392 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -455.4996 YYYY= -345.5635 ZZZZ= -112.8450 XXXY= 0.2338 XXXZ= 6.2153 YYYX= -5.7395 YYYZ= 0.4653 ZZZX= 1.2908 ZZZY= 3.7589 XXYY= -139.1295 XXZZ= -96.3876 YYZZ= -79.1761 XXYZ= 2.6172 YYXZ= 1.4424 ZZXY= 0.4571 N-N= 3.384391828758D+02 E-N=-1.574353305002D+03 KE= 3.814473518278D+02 Exact polarizability: 68.486 -0.128 63.056 0.996 0.927 54.135 Approx polarizability: 92.744 -1.526 90.579 5.416 4.251 81.867 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 --- -4.7003 -2.7523 -0.0009 0.0009 0.0012 4.6746 Low frequencies --- 66.7330 222.3404 234.5291 Diagonal vibrational polarizability: 7.1827265 3.4460979 2.2105122 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 -- 66.7323 222.3401 234.5291 Red. masses -- 4.0733 1.0847 1.0398 Frc consts -- 0.0107 0.0316 0.0337 IR Inten -- 0.8334 0.0467 0.0205 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.02 -0.01 -0.01 0.01 -0.00 -0.01 0.01 2 8 0.16 -0.05 -0.17 0.00 -0.00 0.01 -0.00 -0.01 -0.01 3 8 -0.09 -0.09 -0.02 0.01 -0.01 0.01 -0.00 0.01 -0.03 4 8 -0.05 -0.04 0.21 0.00 -0.01 -0.01 -0.00 0.00 -0.01 5 6 0.03 -0.07 0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 6 1 0.11 -0.24 -0.04 0.02 -0.00 0.00 -0.00 0.00 0.00 7 6 0.05 0.12 -0.17 0.03 0.03 0.01 0.02 0.02 0.02 8 1 0.17 0.11 -0.28 0.31 0.04 0.46 -0.08 0.01 -0.22 9 1 -0.07 0.25 -0.15 -0.20 -0.36 -0.13 0.16 0.23 0.09 10 1 0.06 0.16 -0.21 0.05 0.47 -0.26 -0.02 -0.18 0.18 11 6 -0.10 0.18 0.13 -0.05 0.01 -0.03 -0.00 0.00 0.02 12 1 -0.11 0.19 0.14 -0.12 0.25 0.02 -0.20 0.44 0.19 13 1 -0.21 0.17 0.29 -0.18 -0.10 -0.23 -0.20 -0.20 -0.43 14 1 -0.05 0.36 0.05 0.10 -0.11 0.08 0.37 -0.24 0.26 15 1 -0.04 -0.21 0.08 -0.01 -0.01 0.00 -0.02 -0.02 0.01 4 5 6 A A A Frequencies -- 267.0074 289.2316 341.0120 Red. masses -- 3.1969 2.6694 3.0345 Frc consts -- 0.1343 0.1316 0.2079 IR Inten -- 1.5637 0.4914 0.2479 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.10 0.02 0.06 -0.11 0.12 -0.03 0.09 2 8 -0.07 0.02 0.04 0.03 0.06 -0.09 0.05 -0.08 0.02 3 8 -0.02 -0.14 0.14 -0.11 -0.06 0.07 -0.10 -0.11 0.10 4 8 -0.02 -0.04 -0.15 -0.05 0.04 0.06 -0.01 0.14 -0.10 5 6 0.02 -0.04 -0.13 -0.01 0.03 -0.07 0.11 0.12 0.06 6 1 -0.05 0.00 -0.13 -0.09 -0.01 -0.09 0.19 0.25 0.10 7 6 0.18 0.04 0.12 -0.06 -0.15 0.03 -0.04 -0.09 -0.05 8 1 0.23 0.03 0.04 -0.17 -0.13 0.33 -0.32 -0.08 -0.04 9 1 0.48 0.12 0.18 -0.04 -0.46 -0.05 -0.12 -0.16 -0.08 10 1 0.00 0.05 0.40 -0.02 -0.10 -0.06 0.12 -0.33 -0.18 11 6 -0.06 0.15 0.02 0.19 0.05 0.07 -0.08 0.07 -0.09 12 1 -0.07 0.10 0.06 0.03 0.06 0.33 -0.00 0.30 -0.29 13 1 -0.13 0.17 0.25 0.28 0.05 -0.08 -0.35 -0.04 -0.06 14 1 -0.03 0.38 -0.09 0.46 0.02 0.17 -0.18 0.08 -0.12 15 1 -0.14 0.01 -0.13 -0.03 0.05 -0.11 0.22 -0.06 0.12 7 8 9 A A A Frequencies -- 469.1317 514.4095 648.9752 Red. masses -- 5.1127 3.0331 5.2502 Frc consts -- 0.6630 0.4729 1.3028 IR Inten -- 5.3719 5.6129 0.7179 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.02 0.05 -0.13 0.02 0.08 -0.05 -0.14 -0.18 2 8 0.25 0.12 -0.16 0.06 0.08 -0.05 -0.00 -0.20 -0.01 3 8 0.06 -0.15 0.17 -0.07 0.05 -0.01 0.20 -0.00 0.08 4 8 0.03 -0.01 -0.20 0.00 0.10 0.05 0.11 0.19 0.15 5 6 -0.11 0.04 0.06 0.09 0.03 -0.13 -0.05 0.16 -0.20 6 1 -0.11 0.23 0.11 0.20 -0.03 -0.13 -0.21 0.10 -0.24 7 6 -0.15 0.14 0.05 0.18 -0.10 -0.03 -0.14 0.09 0.03 8 1 -0.02 0.13 -0.09 0.04 -0.09 0.12 -0.33 0.11 0.22 9 1 -0.24 0.29 0.08 0.44 -0.27 -0.04 0.10 -0.13 -0.01 10 1 -0.16 0.20 0.03 0.10 -0.16 0.13 -0.19 0.02 0.15 11 6 -0.04 -0.13 0.07 -0.14 -0.15 0.06 -0.09 -0.09 0.04 12 1 -0.04 -0.31 0.12 -0.05 -0.26 -0.05 -0.18 -0.00 0.16 13 1 0.23 -0.07 -0.12 0.02 -0.11 -0.07 -0.26 -0.11 0.22 14 1 -0.07 -0.37 0.18 -0.33 -0.36 0.13 0.09 0.18 -0.06 15 1 -0.10 -0.08 0.10 -0.28 -0.03 0.08 -0.07 -0.19 -0.17 10 11 12 A A A Frequencies -- 718.1084 738.4923 803.3381 Red. masses -- 6.8501 10.2502 2.1059 Frc consts -- 2.0813 3.2936 0.8007 IR Inten -- 5.0208 40.3446 3.5866 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.20 0.00 -0.03 -0.00 -0.02 0.01 0.10 0.15 2 8 0.34 0.03 0.23 0.09 0.12 0.28 0.01 -0.09 -0.00 3 8 -0.11 0.23 0.00 -0.34 -0.26 -0.29 0.04 -0.04 -0.00 4 8 -0.19 0.01 -0.10 0.45 -0.04 0.07 -0.03 -0.05 0.02 5 6 -0.15 -0.13 -0.18 -0.03 0.10 -0.09 -0.04 0.01 -0.14 6 1 -0.08 -0.13 -0.18 -0.11 0.07 -0.10 0.10 -0.12 -0.15 7 6 -0.07 -0.01 -0.01 -0.14 0.09 0.05 -0.08 0.04 -0.02 8 1 0.03 -0.01 0.07 -0.01 0.09 0.07 -0.08 0.05 0.18 9 1 0.18 -0.06 0.00 -0.03 0.14 0.07 0.29 -0.11 -0.01 10 1 -0.27 0.12 0.22 -0.26 0.22 0.16 -0.29 0.11 0.28 11 6 0.03 -0.05 0.01 -0.01 0.00 -0.01 0.07 0.10 -0.01 12 1 0.00 0.16 -0.01 -0.01 -0.02 -0.00 0.30 0.12 -0.37 13 1 -0.31 -0.13 0.27 -0.00 0.01 0.01 0.15 0.07 -0.28 14 1 0.13 0.26 -0.14 0.00 0.02 -0.01 -0.28 -0.24 0.08 15 1 -0.03 0.06 -0.16 -0.31 0.19 -0.17 -0.06 -0.09 0.23 13 14 15 A A A Frequencies -- 890.8078 898.5520 932.9373 Red. masses -- 2.6383 2.8323 9.1756 Frc consts -- 1.2335 1.3473 4.7053 IR Inten -- 0.1237 11.7564 4.1365 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.06 -0.02 0.11 -0.05 0.07 -0.10 0.04 -0.06 2 8 0.07 -0.15 0.06 -0.11 0.05 -0.14 0.06 -0.28 -0.10 3 8 -0.01 0.01 0.00 -0.07 0.07 0.09 -0.27 0.36 0.24 4 8 0.02 0.17 -0.01 0.15 0.08 -0.00 0.26 -0.29 -0.08 5 6 -0.06 -0.11 0.03 -0.08 -0.11 -0.04 0.02 0.13 0.02 6 1 -0.21 0.10 0.06 -0.07 0.02 -0.02 -0.05 -0.07 -0.02 7 6 0.04 -0.11 0.00 -0.05 -0.09 -0.01 0.05 0.08 -0.00 8 1 0.50 -0.15 -0.29 0.50 -0.12 -0.18 -0.37 0.10 0.14 9 1 -0.16 0.23 0.07 0.00 0.21 0.08 0.01 -0.13 -0.06 10 1 -0.01 0.17 -0.08 -0.29 0.31 0.14 0.20 -0.20 -0.10 11 6 0.00 0.10 -0.06 0.05 -0.05 0.05 -0.03 0.05 -0.05 12 1 -0.03 -0.17 0.08 0.15 0.22 -0.20 -0.10 -0.15 0.12 13 1 0.39 0.22 -0.24 -0.29 -0.17 0.12 0.25 0.15 -0.13 14 1 0.07 -0.08 0.06 -0.11 0.03 -0.04 0.08 -0.02 0.03 15 1 -0.17 -0.00 -0.01 0.17 -0.12 0.11 -0.03 -0.05 -0.02 16 17 18 A A A Frequencies -- 1011.2896 1050.3149 1088.7108 Red. masses -- 1.2343 2.6238 3.2653 Frc consts -- 0.7437 1.7054 2.2804 IR Inten -- 6.6835 41.0328 6.8827 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.03 0.04 0.05 0.27 -0.04 -0.08 -0.16 0.11 2 8 -0.01 -0.01 -0.01 0.05 -0.09 0.01 0.01 0.05 0.01 3 8 -0.00 -0.01 -0.00 0.01 -0.03 -0.02 0.03 -0.02 -0.00 4 8 0.01 0.02 -0.01 -0.03 -0.06 0.00 -0.00 -0.07 0.04 5 6 0.02 -0.03 0.04 -0.07 0.11 -0.01 -0.21 0.24 0.02 6 1 0.37 -0.09 0.07 -0.30 0.10 -0.04 -0.29 0.48 0.09 7 6 -0.05 0.00 -0.06 0.04 -0.07 -0.03 0.12 -0.08 -0.10 8 1 0.07 0.01 0.15 0.28 -0.08 -0.12 0.27 -0.09 -0.09 9 1 0.34 -0.08 -0.04 0.05 0.08 0.01 0.35 -0.08 -0.08 10 1 -0.30 0.11 0.27 -0.03 0.12 -0.02 0.03 0.02 -0.02 11 6 -0.05 -0.02 -0.07 -0.03 -0.12 0.08 0.06 0.03 -0.09 12 1 -0.26 -0.18 0.32 -0.08 0.15 0.06 0.01 0.05 0.00 13 1 0.14 0.11 0.09 -0.37 -0.20 0.28 0.08 0.07 -0.00 14 1 0.31 0.15 -0.05 -0.09 0.08 -0.04 0.24 0.18 -0.12 15 1 0.35 0.12 0.07 0.33 0.47 -0.07 0.14 -0.26 0.21 19 20 21 A A A Frequencies -- 1116.2124 1157.0538 1171.7568 Red. masses -- 1.9023 2.1164 2.2289 Frc consts -- 1.3965 1.6694 1.8030 IR Inten -- 3.7832 5.4110 0.0664 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.03 -0.06 -0.03 -0.05 -0.08 0.01 -0.02 -0.17 2 8 -0.03 0.02 0.03 0.01 -0.00 0.01 0.01 -0.01 0.02 3 8 -0.00 0.00 -0.00 0.01 0.03 0.00 -0.00 0.00 0.00 4 8 -0.01 -0.03 0.01 -0.06 -0.07 0.02 0.02 0.03 -0.03 5 6 -0.03 0.05 -0.06 0.18 0.14 0.01 -0.06 -0.01 0.20 6 1 -0.20 0.05 -0.08 0.35 0.22 0.05 -0.06 -0.08 0.18 7 6 0.00 -0.03 0.01 -0.11 -0.10 0.01 0.01 0.02 -0.14 8 1 0.07 -0.03 -0.07 0.42 -0.12 -0.10 0.03 0.03 0.24 9 1 -0.06 0.06 0.02 -0.01 0.32 0.14 0.51 -0.23 -0.14 10 1 0.00 0.05 -0.05 -0.33 0.36 0.11 -0.18 -0.07 0.23 11 6 -0.15 0.06 0.05 0.01 0.02 0.02 0.02 0.03 0.10 12 1 -0.11 -0.39 0.14 0.06 0.00 -0.07 0.21 0.04 -0.21 13 1 0.34 0.18 -0.25 -0.02 -0.02 -0.06 -0.10 -0.09 -0.16 14 1 -0.12 -0.37 0.30 -0.09 -0.05 0.02 -0.35 -0.21 0.12 15 1 0.41 -0.19 0.07 -0.33 -0.03 -0.16 -0.08 -0.08 -0.17 22 23 24 A A A Frequencies -- 1301.9906 1335.8713 1367.1076 Red. masses -- 1.3832 1.1687 1.2717 Frc consts -- 1.3815 1.2288 1.4004 IR Inten -- 0.2696 2.0733 6.0202 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 -0.08 0.01 -0.01 -0.01 -0.02 -0.09 0.03 2 8 0.02 0.02 0.04 -0.00 -0.01 -0.01 -0.00 -0.01 -0.02 3 8 -0.01 0.01 -0.01 -0.00 0.00 0.00 0.01 -0.01 0.00 4 8 0.00 0.00 -0.00 0.01 -0.02 0.03 0.01 0.02 -0.01 5 6 -0.00 -0.00 -0.04 -0.05 -0.07 -0.04 -0.06 0.07 0.01 6 1 0.35 -0.09 -0.02 0.41 0.76 0.23 0.24 -0.49 -0.10 7 6 -0.00 -0.01 0.04 0.02 0.02 0.01 -0.00 -0.02 0.04 8 1 0.02 -0.01 -0.07 -0.09 0.02 -0.04 0.08 -0.03 -0.12 9 1 -0.09 0.04 0.04 -0.05 -0.09 -0.03 0.03 -0.01 0.03 10 1 0.07 0.01 -0.08 0.02 -0.04 0.03 0.10 0.00 -0.13 11 6 0.04 0.00 0.04 -0.01 0.01 0.03 -0.02 0.03 0.04 12 1 0.10 0.09 -0.10 0.06 -0.01 -0.07 0.12 -0.02 -0.15 13 1 -0.08 -0.08 -0.10 0.03 0.01 -0.06 0.09 0.03 -0.14 14 1 -0.14 0.04 -0.03 -0.03 -0.04 0.05 0.02 0.00 0.06 15 1 0.75 -0.31 0.26 0.05 0.33 -0.17 0.13 0.67 -0.29 25 26 27 A A A Frequencies -- 1400.1373 1410.4078 1416.0272 Red. masses -- 1.3803 1.2693 1.3138 Frc consts -- 1.5942 1.4877 1.5521 IR Inten -- 5.6051 14.0415 10.7074 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.06 -0.04 0.02 0.03 -0.01 -0.01 -0.01 0.01 2 8 -0.00 -0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 3 8 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 4 8 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 5 6 -0.13 0.04 0.01 0.01 -0.00 0.00 0.06 -0.02 -0.01 6 1 0.66 -0.20 0.04 -0.01 0.02 0.01 -0.20 0.14 -0.01 7 6 -0.00 0.00 0.05 -0.02 0.01 0.00 -0.12 0.07 0.05 8 1 0.14 -0.03 -0.22 0.08 0.00 -0.02 0.53 0.01 -0.23 9 1 0.05 -0.14 0.01 0.05 -0.04 -0.01 0.43 -0.35 -0.02 10 1 0.15 -0.06 -0.15 0.02 -0.06 -0.02 0.24 -0.35 -0.27 11 6 -0.00 -0.02 -0.03 -0.09 -0.09 0.07 0.01 0.01 -0.01 12 1 -0.08 -0.03 0.09 0.13 0.31 -0.38 -0.03 -0.02 0.06 13 1 -0.06 -0.00 0.13 0.51 0.10 -0.27 -0.04 -0.00 0.03 14 1 0.03 -0.06 0.01 0.28 0.47 -0.15 -0.05 -0.05 0.01 15 1 -0.40 -0.37 0.06 -0.07 -0.14 0.04 0.07 0.05 0.01 28 29 30 A A A Frequencies -- 1485.0458 1487.2479 1497.1931 Red. masses -- 1.0427 1.0501 1.0482 Frc consts -- 1.3548 1.3685 1.3843 IR Inten -- 10.8362 0.3180 8.0651 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 -0.02 0.02 0.01 0.02 -0.02 0.02 -0.00 2 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 3 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 4 8 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 5 6 -0.02 -0.01 -0.01 -0.03 -0.00 -0.02 0.01 -0.01 0.00 6 1 0.06 0.01 0.00 0.08 0.02 -0.00 -0.04 0.01 0.01 7 6 -0.02 -0.01 -0.02 -0.02 -0.01 -0.03 -0.00 0.00 0.00 8 1 0.13 0.01 0.43 0.19 0.01 0.47 -0.03 0.00 -0.08 9 1 0.05 0.37 0.10 0.01 0.38 0.10 0.02 -0.06 -0.01 10 1 0.14 -0.23 -0.12 0.15 -0.31 -0.10 -0.02 0.05 0.00 11 6 -0.02 -0.01 -0.03 0.01 0.01 0.02 -0.04 0.03 0.01 12 1 0.05 0.27 -0.20 -0.00 -0.32 0.13 0.31 -0.46 -0.38 13 1 0.13 0.19 0.45 -0.18 -0.18 -0.39 -0.34 -0.11 0.06 14 1 0.17 -0.32 0.21 -0.05 0.28 -0.16 0.59 -0.01 0.20 15 1 0.05 0.01 -0.01 -0.07 -0.01 0.01 -0.00 -0.07 0.05 31 32 33 A A A Frequencies -- 1501.2460 3017.4178 3028.8337 Red. masses -- 1.0468 1.0826 1.0391 Frc consts -- 1.3900 5.8078 5.6165 IR Inten -- 8.1636 19.8745 19.2731 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.00 0.00 0.01 0.00 0.00 0.00 2 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 3 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 5 6 -0.00 -0.03 0.01 0.01 0.02 -0.08 -0.00 -0.00 0.02 6 1 -0.04 0.06 0.03 -0.11 -0.24 0.93 0.02 0.05 -0.18 7 6 -0.02 -0.04 0.02 0.00 -0.01 0.01 -0.00 0.00 -0.00 8 1 -0.39 -0.00 -0.01 0.01 0.06 -0.00 -0.00 -0.05 0.00 9 1 0.55 0.21 0.14 0.00 0.02 -0.07 0.00 0.00 -0.01 10 1 0.14 0.44 -0.50 -0.04 -0.02 -0.03 0.03 0.01 0.02 11 6 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.02 -0.04 0.03 12 1 -0.01 -0.00 0.02 0.06 0.01 0.04 0.38 0.06 0.25 13 1 0.01 -0.01 -0.04 -0.07 0.14 -0.04 -0.29 0.64 -0.16 14 1 -0.02 0.04 -0.03 0.02 -0.05 -0.09 0.11 -0.24 -0.40 15 1 -0.02 -0.01 0.01 0.02 -0.05 -0.10 -0.00 -0.00 -0.00 34 35 36 A A A Frequencies -- 3037.2156 3055.7862 3091.9942 Red. masses -- 1.0351 1.0862 1.0980 Frc consts -- 5.6256 5.9761 6.1848 IR Inten -- 10.5475 15.3160 17.1841 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.01 0.02 -0.03 -0.07 0.00 -0.01 -0.01 2 8 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 3 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 5 6 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 6 1 0.01 0.01 -0.04 -0.01 -0.02 0.09 0.00 0.00 -0.00 7 6 0.04 -0.03 -0.02 0.01 -0.00 0.00 0.00 0.01 -0.00 8 1 0.04 0.62 -0.03 0.00 0.04 -0.00 -0.00 -0.05 0.00 9 1 -0.05 -0.16 0.55 -0.00 -0.00 0.02 -0.00 -0.01 0.03 10 1 -0.42 -0.16 -0.27 -0.07 -0.02 -0.04 -0.04 -0.01 -0.02 11 6 -0.00 -0.00 0.00 -0.00 0.01 0.01 0.07 -0.06 0.00 12 1 0.02 0.00 0.01 -0.04 -0.00 -0.02 -0.44 -0.10 -0.29 13 1 -0.01 0.03 -0.01 0.03 -0.05 0.02 -0.26 0.59 -0.16 14 1 0.00 -0.01 -0.01 0.04 -0.09 -0.16 -0.11 0.23 0.44 15 1 0.02 -0.03 -0.06 -0.19 0.41 0.86 -0.02 0.05 0.10 37 38 39 A A A Frequencies -- 3102.0609 3111.7663 3113.7026 Red. masses -- 1.1013 1.1038 1.1031 Frc consts -- 6.2437 6.2973 6.3014 IR Inten -- 13.7344 6.2702 28.6118 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 -0.01 -0.01 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 3 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 6 1 0.01 0.01 -0.04 -0.01 -0.02 0.08 -0.01 -0.02 0.08 7 6 -0.04 -0.08 0.00 -0.03 0.01 -0.08 -0.01 0.00 -0.04 8 1 0.04 0.75 -0.04 -0.02 -0.15 -0.01 -0.01 -0.05 -0.00 9 1 0.02 0.07 -0.29 -0.08 -0.19 0.65 -0.04 -0.09 0.30 10 1 0.46 0.15 0.30 0.45 0.17 0.28 0.22 0.08 0.14 11 6 0.01 -0.00 0.00 0.01 0.02 0.03 -0.03 -0.03 -0.07 12 1 -0.04 -0.01 -0.03 -0.26 -0.05 -0.16 0.53 0.09 0.33 13 1 -0.02 0.05 -0.01 0.01 -0.01 0.01 -0.01 0.01 -0.02 14 1 -0.00 0.01 0.02 0.07 -0.14 -0.25 -0.16 0.29 0.52 15 1 -0.01 0.01 0.03 0.01 -0.02 -0.04 -0.03 0.07 0.15 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 104.04734 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 521.055753 630.013612 972.539254 X 0.998821 0.040336 -0.027026 Y -0.040602 0.999131 -0.009392 Z 0.026623 0.010478 0.999591 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.16623 0.13748 0.08906 Rotational constants (GHZ): 3.46362 2.86461 1.85570 Zero-point vibrational energy 319355.0 (Joules/Mol) 76.32769 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 96.01 319.90 337.44 384.16 416.14 (Kelvin) 490.64 674.98 740.12 933.73 1033.20 1062.53 1155.82 1281.67 1292.82 1342.29 1455.02 1511.17 1566.41 1605.98 1664.74 1685.90 1873.27 1922.02 1966.96 2014.49 2029.26 2037.35 2136.65 2139.82 2154.13 2159.96 4341.39 4357.82 4369.88 4396.59 4448.69 4463.17 4477.14 4479.92 Zero-point correction= 0.121636 (Hartree/Particle) Thermal correction to Energy= 0.128832 Thermal correction to Enthalpy= 0.129777 Thermal correction to Gibbs Free Energy= 0.090397 Sum of electronic and zero-point Energies= -382.739131 Sum of electronic and thermal Energies= -382.731934 Sum of electronic and thermal Enthalpies= -382.730990 Sum of electronic and thermal Free Energies= -382.770370 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.844 26.402 82.882 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.836 Rotational 0.889 2.981 27.259 Vibrational 79.066 20.440 15.787 Vibration 1 0.598 1.970 4.247 Vibration 2 0.648 1.807 1.940 Vibration 3 0.654 1.788 1.844 Vibration 4 0.672 1.734 1.616 Vibration 5 0.686 1.694 1.478 Vibration 6 0.721 1.594 1.207 Vibration 7 0.826 1.319 0.740 Vibration 8 0.869 1.218 0.623 Q Log10(Q) Ln(Q) Total Bot 0.263319D-41 -41.579517 -95.740376 Total V=0 0.233922D+15 14.369070 33.086007 Vib (Bot) 0.312080D-54 -54.505734 -125.504090 Vib (Bot) 1 0.309193D+01 0.490230 1.128796 Vib (Bot) 2 0.888767D+00 -0.051212 -0.117920 Vib (Bot) 3 0.838125D+00 -0.076691 -0.176588 Vib (Bot) 4 0.724904D+00 -0.139720 -0.321716 Vib (Bot) 5 0.661453D+00 -0.179501 -0.413316 Vib (Bot) 6 0.544162D+00 -0.264272 -0.608508 Vib (Bot) 7 0.359808D+00 -0.443929 -1.022185 Vib (Bot) 8 0.315390D+00 -0.501153 -1.153947 Vib (V=0) 0.277239D+02 1.442854 3.322293 Vib (V=0) 1 0.363210D+01 0.560158 1.289811 Vib (V=0) 2 0.151976D+01 0.181775 0.418551 Vib (V=0) 3 0.147594D+01 0.169068 0.389293 Vib (V=0) 4 0.138062D+01 0.140073 0.322530 Vib (V=0) 5 0.132917D+01 0.123580 0.284553 Vib (V=0) 6 0.123899D+01 0.093069 0.214300 Vib (V=0) 7 0.111600D+01 0.047666 0.109755 Vib (V=0) 8 0.109116D+01 0.037889 0.087242 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417158D+08 7.620300 17.546390 Rotational 0.202263D+06 5.305916 12.217324 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002141 -0.000042412 -0.000055084 2 8 -0.000046165 0.000040423 0.000052177 3 8 0.000055443 0.000002135 -0.000027275 4 8 -0.000062569 -0.000023207 0.000025923 5 6 0.000022515 -0.000002074 -0.000036197 6 1 0.000000506 0.000019940 0.000011835 7 6 -0.000004961 -0.000002992 0.000019726 8 1 0.000005147 0.000002349 -0.000013686 9 1 -0.000000898 -0.000001677 -0.000005778 10 1 0.000006449 0.000001595 -0.000004166 11 6 0.000007482 0.000025668 0.000040259 12 1 0.000003874 -0.000006917 -0.000006411 13 1 0.000002439 -0.000005933 -0.000006055 14 1 0.000001113 -0.000002533 -0.000005889 15 1 0.000007486 -0.000004364 0.000010620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062569 RMS 0.000024093 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000048635 RMS 0.000011899 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 --- 0.00137 0.00257 0.00260 0.03019 0.03594 Eigenvalues --- 0.03914 0.04263 0.04389 0.04446 0.04487 Eigenvalues --- 0.05094 0.05885 0.06564 0.07290 0.09561 Eigenvalues --- 0.11569 0.12315 0.12411 0.13094 0.14569 Eigenvalues --- 0.14963 0.15670 0.16329 0.21002 0.21494 Eigenvalues --- 0.22595 0.27590 0.28546 0.29791 0.30949 Eigenvalues --- 0.33085 0.33111 0.33464 0.33498 0.33612 Eigenvalues --- 0.33659 0.34381 0.34458 0.38781 Angle between quadratic step and forces= 71.50 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00039622 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71454 0.00005 0.00000 0.00020 0.00020 2.71474 R2 2.94725 0.00000 0.00000 0.00001 0.00001 2.94726 R3 2.86936 -0.00002 0.00000 -0.00010 -0.00010 2.86926 R4 2.06494 -0.00001 0.00000 -0.00004 -0.00004 2.06490 R5 2.73692 0.00002 0.00000 0.00018 0.00018 2.73710 R6 2.70686 -0.00004 0.00000 -0.00029 -0.00029 2.70657 R7 2.70404 -0.00001 0.00000 0.00002 0.00002 2.70406 R8 2.06988 -0.00002 0.00000 -0.00006 -0.00006 2.06983 R9 2.86336 0.00001 0.00000 -0.00002 -0.00002 2.86334 R10 2.06413 0.00001 0.00000 0.00002 0.00002 2.06416 R11 2.06208 -0.00000 0.00000 -0.00001 -0.00001 2.06207 R12 2.06183 0.00001 0.00000 0.00002 0.00002 2.06185 R13 2.06132 -0.00001 0.00000 -0.00003 -0.00003 2.06129 R14 2.06750 0.00001 0.00000 0.00003 0.00003 2.06753 R15 2.06239 -0.00000 0.00000 -0.00001 -0.00001 2.06238 A1 1.80737 0.00002 0.00000 0.00008 0.00008 1.80745 A2 1.96045 -0.00001 0.00000 -0.00018 -0.00018 1.96027 A3 1.82702 -0.00001 0.00000 -0.00009 -0.00009 1.82693 A4 1.98350 -0.00000 0.00000 0.00006 0.00006 1.98355 A5 1.93123 -0.00000 0.00000 -0.00001 -0.00001 1.93122 A6 1.94381 0.00001 0.00000 0.00013 0.00013 1.94394 A7 1.79447 -0.00003 0.00000 -0.00019 -0.00019 1.79428 A8 1.77122 0.00001 0.00000 0.00007 0.00007 1.77128 A9 1.78015 0.00003 0.00000 0.00026 0.00026 1.78041 A10 1.80471 -0.00002 0.00000 -0.00006 -0.00006 1.80465 A11 1.90164 -0.00001 0.00000 -0.00005 -0.00005 1.90159 A12 2.01953 0.00002 0.00000 0.00013 0.00013 2.01966 A13 1.89986 -0.00000 0.00000 -0.00004 -0.00004 1.89982 A14 1.89060 0.00001 0.00000 -0.00007 -0.00007 1.89053 A15 1.94004 -0.00000 0.00000 0.00007 0.00007 1.94011 A16 1.91819 0.00002 0.00000 0.00014 0.00014 1.91834 A17 1.93171 0.00000 0.00000 0.00003 0.00003 1.93174 A18 1.93179 0.00000 0.00000 -0.00001 -0.00001 1.93178 A19 1.89998 -0.00001 0.00000 -0.00005 -0.00005 1.89993 A20 1.88343 -0.00001 0.00000 -0.00006 -0.00006 1.88337 A21 1.89774 -0.00000 0.00000 -0.00005 -0.00005 1.89769 A22 1.93073 0.00001 0.00000 0.00006 0.00006 1.93079 A23 1.92683 -0.00000 0.00000 -0.00001 -0.00001 1.92682 A24 1.92722 0.00000 0.00000 0.00001 0.00001 1.92723 A25 1.88744 -0.00000 0.00000 -0.00003 -0.00003 1.88742 A26 1.89745 -0.00000 0.00000 0.00004 0.00004 1.89749 A27 1.89314 -0.00000 0.00000 -0.00008 -0.00008 1.89306 D1 -0.45315 0.00001 0.00000 -0.00033 -0.00033 -0.45348 D2 1.69405 0.00001 0.00000 -0.00031 -0.00031 1.69374 D3 -2.47753 0.00001 0.00000 -0.00031 -0.00031 -2.47784 D4 -0.07723 0.00001 0.00000 0.00058 0.00058 -0.07665 D5 1.94149 -0.00000 0.00000 0.00047 0.00047 1.94197 D6 -2.14119 0.00000 0.00000 0.00063 0.00063 -2.14056 D7 -2.20913 0.00002 0.00000 0.00072 0.00072 -2.20842 D8 -0.19041 0.00000 0.00000 0.00062 0.00062 -0.18980 D9 2.01009 0.00001 0.00000 0.00077 0.00077 2.01086 D10 1.87199 0.00001 0.00000 0.00051 0.00051 1.87250 D11 -2.39247 -0.00001 0.00000 0.00040 0.00040 -2.39207 D12 -0.19197 0.00000 0.00000 0.00056 0.00056 -0.19141 D13 1.08890 -0.00000 0.00000 0.00001 0.00001 1.08891 D14 -3.10575 -0.00001 0.00000 0.00001 0.00001 -3.10574 D15 -1.01238 -0.00001 0.00000 -0.00009 -0.00009 -1.01247 D16 3.13363 0.00001 0.00000 0.00002 0.00002 3.13365 D17 -1.06102 0.00000 0.00000 0.00002 0.00002 -1.06100 D18 1.03235 -0.00000 0.00000 -0.00008 -0.00008 1.03227 D19 -0.95415 0.00001 0.00000 0.00016 0.00016 -0.95399 D20 1.13438 0.00000 0.00000 0.00016 0.00016 1.13454 D21 -3.05543 0.00000 0.00000 0.00006 0.00006 -3.05537 D22 0.83852 -0.00002 0.00000 0.00004 0.00004 0.83856 D23 -0.89014 -0.00000 0.00000 0.00019 0.00019 -0.88994 D24 0.58288 -0.00001 0.00000 -0.00045 -0.00045 0.58243 D25 -1.43710 0.00001 0.00000 -0.00034 -0.00034 -1.43745 D26 2.73448 0.00001 0.00000 -0.00037 -0.00037 2.73411 D27 -1.13154 -0.00000 0.00000 -0.00050 -0.00050 -1.13204 D28 0.96765 -0.00000 0.00000 -0.00045 -0.00045 0.96720 D29 3.07295 -0.00000 0.00000 -0.00050 -0.00050 3.07245 D30 3.13586 0.00000 0.00000 -0.00045 -0.00045 3.13541 D31 -1.04813 0.00000 0.00000 -0.00040 -0.00040 -1.04854 D32 1.05716 0.00000 0.00000 -0.00046 -0.00046 1.05671 D33 1.04932 0.00000 0.00000 -0.00040 -0.00040 1.04892 D34 -3.13467 0.00000 0.00000 -0.00035 -0.00035 -3.13502 D35 -1.02938 0.00000 0.00000 -0.00040 -0.00040 -1.02978 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001351 0.001800 YES RMS Displacement 0.000396 0.001200 YES Predicted change in Energy=-4.119509D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4365 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5596 -DE/DX = 0.0 ! ! R3 R(1,11) 1.5184 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0927 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4483 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4324 -DE/DX = 0.0 ! ! R7 R(4,5) 1.4309 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0953 -DE/DX = 0.0 ! ! R9 R(5,7) 1.5152 -DE/DX = 0.0 ! ! R10 R(7,8) 1.0923 -DE/DX = 0.0 ! ! R11 R(7,9) 1.0912 -DE/DX = 0.0 ! ! R12 R(7,10) 1.0911 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0908 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0941 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0914 -DE/DX = 0.0 ! ! A1 A(2,1,5) 103.5547 -DE/DX = 0.0 ! ! A2 A(2,1,11) 112.3256 -DE/DX = 0.0 ! ! A3 A(2,1,15) 104.6805 -DE/DX = 0.0 ! ! A4 A(5,1,11) 113.6459 -DE/DX = 0.0 ! ! A5 A(5,1,15) 110.6514 -DE/DX = 0.0 ! ! A6 A(11,1,15) 111.372 -DE/DX = 0.0 ! ! A7 A(1,2,3) 102.8155 -DE/DX = 0.0 ! ! A8 A(2,3,4) 101.4832 -DE/DX = 0.0 ! ! A9 A(3,4,5) 101.9951 -DE/DX = 0.0 ! ! A10 A(1,5,4) 103.4024 -DE/DX = 0.0 ! ! A11 A(1,5,6) 108.9557 -DE/DX = 0.0 ! ! A12 A(1,5,7) 115.7103 -DE/DX = 0.0 ! ! A13 A(4,5,6) 108.8541 -DE/DX = 0.0 ! ! A14 A(4,5,7) 108.3232 -DE/DX = 0.0 ! ! A15 A(6,5,7) 111.156 -DE/DX = 0.0 ! ! A16 A(5,7,8) 109.9045 -DE/DX = 0.0 ! ! A17 A(5,7,9) 110.6788 -DE/DX = 0.0 ! ! A18 A(5,7,10) 110.6833 -DE/DX = 0.0 ! ! A19 A(8,7,9) 108.8607 -DE/DX = 0.0 ! ! A20 A(8,7,10) 107.9126 -DE/DX = 0.0 ! ! A21 A(9,7,10) 108.7324 -DE/DX = 0.0 ! ! A22 A(1,11,12) 110.6229 -DE/DX = 0.0 ! ! A23 A(1,11,13) 110.3993 -DE/DX = 0.0 ! ! A24 A(1,11,14) 110.4216 -DE/DX = 0.0 ! ! A25 A(12,11,13) 108.1425 -DE/DX = 0.0 ! ! A26 A(12,11,14) 108.7157 -DE/DX = 0.0 ! ! A27 A(13,11,14) 108.4689 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -25.9636 -DE/DX = 0.0 ! ! D2 D(11,1,2,3) 97.0618 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) -141.952 -DE/DX = 0.0 ! ! D4 D(2,1,5,4) -4.4248 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 111.2393 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) -122.6811 -DE/DX = 0.0 ! ! D7 D(11,1,5,4) -126.574 -DE/DX = 0.0 ! ! D8 D(11,1,5,6) -10.9099 -DE/DX = 0.0 ! ! D9 D(11,1,5,7) 115.1696 -DE/DX = 0.0 ! ! D10 D(15,1,5,4) 107.2574 -DE/DX = 0.0 ! ! D11 D(15,1,5,6) -137.0785 -DE/DX = 0.0 ! ! D12 D(15,1,5,7) -10.999 -DE/DX = 0.0 ! ! D13 D(2,1,11,12) 62.3895 -DE/DX = 0.0 ! ! D14 D(2,1,11,13) -177.9465 -DE/DX = 0.0 ! ! D15 D(2,1,11,14) -58.0051 -DE/DX = 0.0 ! ! D16 D(5,1,11,12) 179.5439 -DE/DX = 0.0 ! ! D17 D(5,1,11,13) -60.7921 -DE/DX = 0.0 ! ! D18 D(5,1,11,14) 59.1493 -DE/DX = 0.0 ! ! D19 D(15,1,11,12) -54.6688 -DE/DX = 0.0 ! ! D20 D(15,1,11,13) 64.9952 -DE/DX = 0.0 ! ! D21 D(15,1,11,14) -175.0634 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) 48.0437 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -51.001 -DE/DX = 0.0 ! ! D24 D(3,4,5,1) 33.3966 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) -82.3399 -DE/DX = 0.0 ! ! D26 D(3,4,5,7) 156.6741 -DE/DX = 0.0 ! ! D27 D(1,5,7,8) -64.8324 -DE/DX = 0.0 ! ! D28 D(1,5,7,9) 55.4425 -DE/DX = 0.0 ! ! D29 D(1,5,7,10) 176.0671 -DE/DX = 0.0 ! ! D30 D(4,5,7,8) 179.6714 -DE/DX = 0.0 ! ! D31 D(4,5,7,9) -60.0537 -DE/DX = 0.0 ! ! D32 D(4,5,7,10) 60.5709 -DE/DX = 0.0 ! ! D33 D(6,5,7,8) 60.1216 -DE/DX = 0.0 ! ! D34 D(6,5,7,9) -179.6035 -DE/DX = 0.0 ! ! D35 D(6,5,7,10) -58.9789 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.150596D+01 0.382777D+01 0.127681D+02 x -0.445117D+00 -0.113137D+01 -0.377386D+01 y -0.356136D+00 -0.905207D+00 -0.301944D+01 z -0.139390D+01 -0.354293D+01 -0.118180D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.618922D+02 0.917147D+01 0.102046D+02 aniso 0.127716D+02 0.189255D+01 0.210574D+01 xx 0.671190D+02 0.994601D+01 0.110664D+02 yx 0.272794D+00 0.404239D-01 0.449777D-01 yy 0.540137D+02 0.800401D+01 0.890566D+01 zx -0.239976D+01 -0.355608D+00 -0.395667D+00 zy 0.571891D+00 0.847454D-01 0.942920D-01 zz 0.645438D+02 0.956440D+01 0.106418D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00023357 -0.16834248 0.26229095 8 -0.47609739 -0.48497876 -2.39130845 8 1.19148565 1.36130717 -3.53197539 8 3.51722189 0.85620780 -2.24244185 6 2.74474448 0.90241707 0.34849788 1 2.67946759 2.86862613 0.99206864 6 4.62585391 -0.62301508 1.87601663 1 4.08732249 -0.61087981 3.86862427 1 4.68862924 -2.57503792 1.21433710 1 6.51522894 0.18849113 1.72479299 6 -1.93819354 1.53095965 1.52249444 1 -3.82153656 0.70276668 1.39542610 1 -1.48081365 1.78632575 3.52253276 1 -1.96761308 3.38383388 0.61726457 1 -0.05968817 -2.08163816 1.03668151 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.150596D+01 0.382777D+01 0.127681D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.150596D+01 0.382777D+01 0.127681D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.618922D+02 0.917147D+01 0.102046D+02 aniso 0.127716D+02 0.189255D+01 0.210574D+01 xx 0.682244D+02 0.101098D+02 0.112487D+02 yx -0.891904D+00 -0.132167D+00 -0.147055D+00 yy 0.542968D+02 0.804596D+01 0.895234D+01 zx 0.109427D+01 0.162154D+00 0.180421D+00 zy -0.163921D+01 -0.242906D+00 -0.270269D+00 zz 0.631553D+02 0.935865D+01 0.104129D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\C4H8O3\ESSELMAN\08-Jul- 2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\C4H8O3 trans-2-butene molozonide C1\\0,1\C,-0.0441403742, 0.0536676425,-0.149573401\O,0.1241970055,0.557584752,1.1850378856\O,1. 1804840182,-0.2803392133,1.7139595254\O,2.1439766481,-0.2268645682,0.6 553702256\C,1.3493859465,-0.5600045076,-0.4870670952\H,1.2535183176,-1 .6495429966,-0.5460227049\C,2.0314444275,-0.0035155857,-1.720364462\H, 1.4479660805,-0.248765317,-2.610594039\H,2.1291532273,1.0810481242,-1. 6503726125\H,3.0251389719,-0.4378424858,-1.8402570662\C,-1.1878394019, -0.9399175153,-0.2509792508\H,-2.135279883,-0.4623066483,0.0021891191\ H,-1.2647042711,-1.3302014638,-1.2701796034\H,-1.0255234473,-1.7780922 51,0.4288764951\H,-0.2322849339,0.9409770671,-0.7589315089\\Version=ES 64L-G16RevC.01\State=1-A\HF=-382.8607667\RMSD=2.232e-09\RMSF=2.409e-05 \ZeroPoint=0.1216359\Thermal=0.1288324\ETot=-382.7319343\HTot=-382.730 9901\GTot=-382.7703701\Dipole=-0.4451171,-0.3561357,-1.3938979\DipoleD eriv=0.3965235,0.1387751,0.0890584,0.2659583,0.3046289,0.034016,0.2704 556,0.0548543,0.3842197,-0.4932057,0.0227226,0.1552139,0.0243249,-0.28 34538,-0.1524848,-0.2318656,-0.0455948,-0.3596057,0.346046,-0.1665864, -0.1426373,-0.173011,-0.007374,0.0523602,-0.1424259,-0.0230548,-0.1956 469,-0.4981811,0.0194335,-0.1156426,0.0494111,-0.2366743,0.0059938,0.1 573027,-0.1311434,-0.3824715,0.1969894,0.091583,0.0638203,-0.0473901,0 .354255,0.0496069,-0.0504458,0.0715322,0.5507054,0.0250325,-0.0416425, -0.0058149,-0.0359924,-0.1546328,-0.0441792,0.02019,0.0190059,-0.03392 28,0.073729,-0.0235449,0.0297543,-0.0084434,0.0740845,0.0216154,0.0291 182,0.0274482,-0.0297048,0.0049457,-0.0335817,-0.0900168,-0.0415617,0. 0599099,-0.0258958,-0.0424007,-0.0226814,-0.056469,0.0596255,0.0111917 ,0.0241086,-0.0255661,-0.0962582,0.0193435,0.013884,-0.0379067,0.04957 37,-0.0861075,0.0506006,0.062642,0.0679683,0.0418289,0.007978,0.017364 2,0.0148289,0.0550415,-0.0377464,-0.108572,-0.0376911,-0.0917103,-0.01 49507,-0.013064,-0.0097914,0.0136726,0.068339,-0.0947421,0.0324658,0.0 255114,0.0730414,0.0213213,-0.0270808,0.050425,-0.0178188,0.0732844,0. 0489742,-0.0055652,0.0148667,-0.0357546,0.0422247,-0.0548322,-0.024424 3,-0.0687692,-0.1090948,0.0378196,0.0382278,-0.0430987,-0.0062039,-0.0 298056,0.0582164,-0.0067964,0.0851758,0.0137837,0.0202975,-0.0255075,- 0.0300741,-0.0150706,-0.0751039,0.0684065,-0.0505893,0.0604513,-0.0280 32\Polar=67.1190252,0.2727942,54.0137161,-2.399759,0.5718906,64.543773 9\Quadrupole=0.3894656,0.3460676,-0.7355332,0.0360111,-0.8302408,-0.92 60591\PG=C01 [X(C4H8O3)]\NImag=0\\0.47164824,-0.01301767,0.55477942,0. 05244228,-0.10295170,0.44816591,-0.07014081,0.01484378,-0.00835377,0.1 9901887,0.01334015,-0.09868792,-0.03861527,-0.09529318,0.19057509,0.00 264478,-0.05140071,-0.13200393,0.01654039,0.06828672,0.28667160,-0.021 06099,0.00197086,-0.04136035,-0.05207014,0.04772267,-0.03914281,0.1566 5488,0.00114721,0.00902541,0.01936753,0.05477521,-0.09068938,0.0473881 4,-0.04592012,0.11166653,-0.02800592,0.03061135,-0.03855488,-0.0059281 2,0.02549185,-0.08727512,-0.00327432,-0.08825444,0.33775216,-0.0390570 5,-0.00188243,-0.01466432,-0.07542598,0.03028276,0.00069225,-0.0861747 7,-0.02467312,0.02193097,0.33161413,0.00265236,0.00663482,0.00586810,0 .03137655,0.00763174,-0.02219908,-0.01757669,-0.03909044,0.03763411,0. 03182214,0.10248053,-0.02724075,0.00441431,-0.01072830,0.02878714,-0.0 2968401,0.00808088,0.07033177,0.03363461,-0.13088254,0.01732622,0.0298 9570,0.28602825,-0.10786836,0.01895329,0.00987254,0.00205602,0.0071573 5,0.02507844,0.00689123,0.01035095,0.02243741,-0.13024786,-0.02980279, -0.05979194,0.42342564,0.02551007,-0.09298571,-0.00514573,0.00887102,- 0.00931300,-0.01683269,0.01103683,0.00363678,0.00415266,-0.03305218,-0 .08008472,-0.02834956,0.03084259,0.59098372,0.00974052,0.00076916,-0.0 6540570,0.01357031,-0.01399030,-0.03134965,0.01673479,-0.01251983,-0.0 6992583,-0.03136329,-0.02691217,-0.10045556,-0.06198143,0.00426762,0.4 7537874,-0.00280068,0.02866558,0.00256558,-0.00317595,0.00112179,-0.00 062315,0.00189047,0.00064041,0.00112369,-0.00855824,-0.02579993,-0.013 41176,-0.04734601,-0.01386151,0.00424166,0.06200528,0.00052055,-0.0140 2172,0.00044877,0.00158420,-0.00108596,0.00067779,-0.00029465,0.001842 31,0.00076733,-0.00845591,-0.00341326,-0.01035362,-0.01397306,-0.29707 701,-0.00555079,0.02202075,0.32030865,0.00156395,-0.00709952,0.0015065 6,0.00129433,-0.00042973,0.00001123,-0.00149470,0.00093814,0.00357014, -0.01365143,-0.03285348,-0.01490655,0.00447720,-0.00172533,-0.05019837 ,0.00195900,0.01210809,0.06013601,-0.01202217,-0.01140582,0.02136200,- 0.00146521,0.00098526,0.00595799,-0.00245190,0.00203018,-0.00901713,0. 01278472,0.00600966,-0.01570924,-0.10788818,-0.02287128,0.05032764,-0. 00030689,-0.00050733,0.00326820,0.54996754,0.00312749,0.00529621,-0.01 018942,0.00084171,-0.00089709,-0.00271871,0.00271041,-0.00008586,-0.00 625556,0.00460224,0.00514221,-0.00227489,-0.02475028,-0.10350741,0.040 37288,-0.01464358,-0.01025404,0.02874427,-0.01720905,0.56365298,0.0072 4273,-0.00086749,-0.00505183,-0.00085306,0.00032884,0.00158668,-0.0034 7237,0.00125805,-0.00599742,0.01235882,0.00753337,-0.04006175,0.041352 18,0.03557499,-0.14203347,0.00109501,0.00062761,0.00179339,0.03452688, 0.03159063,0.50513235,0.00049605,0.00062300,0.00006209,0.00016379,-0.0 0020153,-0.00060691,0.00017889,-0.00022539,0.00210685,-0.00145468,-0.0 0095168,0.00275878,0.00850826,0.00492121,0.01224268,0.00053224,0.00014 020,-0.00076046,-0.12229964,-0.03288017,-0.11534594,0.13078462,-0.0001 3284,0.00053956,-0.00023165,0.00005526,-0.00003992,-0.00011383,0.00002 772,0.00042855,0.00157047,-0.00163253,-0.00033517,0.00130144,0.0085675 3,0.00179029,0.00921785,0.00035780,0.00007299,-0.00067708,-0.03299449, -0.06014133,-0.04800133,0.03634171,0.06063316,-0.00083381,-0.00017486, -0.00022000,0.00028338,0.00005091,0.00116324,-0.00120662,0.00072954,-0 .00214873,0.00473189,0.00196253,-0.00373185,-0.01652888,-0.00860415,-0 .02004149,0.00003328,0.00063092,0.00091444,-0.11351383,-0.04705006,-0. 21870724,0.12465072,0.05174867,0.23967380,0.00123336,-0.00166331,-0.00 021040,-0.00022516,0.00019789,-0.00028763,0.00033441,-0.00002258,-0.00 041359,0.00063191,0.00136995,-0.00043510,-0.00353559,-0.01712701,-0.00 173216,-0.00050798,-0.00073351,0.00299657,-0.05011269,-0.02028218,-0.0 0053209,-0.00196893,-0.01719608,-0.00001140,0.05037272,0.00104541,0.00 062242,-0.00022161,-0.00027497,0.00023648,0.00013374,0.00022656,0.0002 7251,-0.00006784,0.00051196,0.00121345,-0.00071078,-0.00210917,-0.0145 3263,0.00005070,-0.00116674,0.00080533,0.00208504,-0.02146645,-0.30746 070,-0.01883031,-0.00018344,-0.00504376,-0.00055006,0.02527164,0.33428 398,-0.00122803,0.00049066,0.00101049,-0.00007403,-0.00009838,-0.00005 587,-0.00024914,-0.00059877,0.00028205,-0.00012966,-0.00012127,0.00219 325,0.00344158,0.03058502,0.00049698,0.00227142,0.00157298,-0.00442283 ,-0.00135437,-0.02171210,-0.04841663,-0.00070560,-0.02630476,-0.000850 77,-0.00130593,0.01936749,0.05055478,0.00078478,-0.00159496,0.00115859 ,-0.00017244,-0.00025058,0.00079088,-0.00053739,0.00028560,0.00045667, 0.00119461,-0.00006820,-0.00109169,-0.01371193,0.00599244,0.00165919,0 .00031556,-0.00044059,-0.00011216,-0.26518592,0.09651979,0.02523431,-0 .01499461,0.00653239,0.00174403,0.00432704,-0.00122358,-0.00076085,0.2 8801794,0.00085623,-0.00071588,0.00257598,-0.00083235,0.00048888,0.000 75994,-0.00004513,0.00002814,-0.00041626,0.00054554,0.00032122,-0.0005 4545,-0.01388116,0.00512020,0.00050429,-0.00009160,0.00059729,-0.00086 343,0.09769213,-0.09261520,-0.01029501,-0.00756755,0.00243819,0.001564 94,0.02947902,-0.01120824,-0.00263549,-0.10573257,0.09496314,0.0002165 0,0.00345463,-0.00273011,0.00037268,-0.00035857,-0.00151626,0.00039529 ,-0.00049704,0.00015620,-0.00018434,-0.00005009,0.00218371,0.02734051, -0.01278786,-0.00469625,-0.00078264,-0.00002523,0.00099215,0.02318570, -0.00982725,-0.04888678,-0.02433605,0.01165569,0.00368851,0.00224992,- 0.00103475,-0.00120187,-0.02921656,0.00983581,0.05231376,-0.14391481,- 0.05372860,0.00030392,-0.00029533,-0.00472670,-0.00665183,0.00034220,- 0.00034431,0.00057218,-0.00449954,0.00042236,0.00026430,-0.02637025,-0 .01698095,-0.00073656,0.00099116,-0.00203412,-0.00040855,-0.00166627,0 .00077188,-0.00034801,0.00009375,0.00010884,0.00013813,-0.00016360,-0. 00003678,-0.00005149,-0.00018018,-0.00018858,0.00058830,0.51913330,-0. 05371052,-0.12888357,0.00865819,-0.01151239,-0.00957353,-0.01615419,0. 00091112,0.00035573,0.00018191,0.00354304,-0.00155003,0.00087090,0.007 15528,0.01001375,0.00203125,0.00171715,0.00103139,-0.00023331,0.001064 34,-0.00093407,0.00019364,-0.00000209,-0.00000307,-0.00019556,0.000019 69,0.00024509,0.00000247,0.00027637,0.00019348,-0.00056459,-0.05547358 ,0.52650630,0.00657645,0.01172716,-0.07481060,-0.02952039,-0.03194875, -0.01799306,-0.00003462,-0.00099592,0.00114465,0.00118609,-0.00048188, 0.00020677,0.00333362,0.00604931,0.00204230,0.00008814,0.00001982,0.00 096159,0.00081724,0.00037321,0.00034174,0.00002883,0.00006735,-0.00024 595,-0.00014035,-0.00031379,-0.00003625,0.00008782,-0.00033529,-0.0003 3999,-0.00786849,-0.01006756,0.56610166,-0.02279792,0.01156015,0.00570 255,0.00227492,0.00039217,0.00073996,-0.00032499,0.00013744,-0.0001498 5,-0.00088296,0.00019634,-0.00017994,-0.00127685,-0.00369019,-0.000195 68,0.00020665,-0.00038243,-0.00016523,-0.00064457,0.00027259,-0.000293 57,0.00003717,0.00002229,0.00004335,-0.00003233,-0.00005157,0.00002346 ,-0.00013528,-0.00006739,0.00026551,-0.24376055,0.10187958,0.05265869, 0.26630041,-0.02245122,0.01021238,0.00586493,0.00128180,0.00100840,0.0 0156130,0.00023908,0.00004852,0.00015396,-0.00139978,0.00083586,-0.000 27963,-0.00180377,-0.00388907,-0.00143266,-0.00017145,0.00052671,0.000 00561,-0.00030089,0.00038424,-0.00000252,0.00001331,-0.00001404,0.0000 6538,0.00003262,0.00002896,-0.00006288,-0.00008752,-0.00003968,0.00018 078,0.10425702,-0.10164622,-0.02741808,-0.10989816,0.10752502,-0.00271 663,0.00049081,-0.00114096,-0.00004977,0.00076293,0.00108648,-0.000466 96,-0.00000060,-0.00027454,0.00035695,0.00007291,-0.00022372,-0.000504 36,-0.00032028,0.00125904,-0.00003850,0.00000297,-0.00008275,-0.000349 34,-0.00004526,-0.00011256,-0.00001832,-0.00004607,0.00006547,0.000021 72,0.00000785,0.00006058,-0.00003740,-0.00002444,0.00005185,0.05419271 ,-0.02640370,-0.06146983,-0.05891182,0.03020345,0.06165196,-0.00025394 ,-0.00453781,-0.02358893,-0.00431914,-0.00556460,-0.00274717,0.0005985 0,-0.00003877,0.00006703,0.00043943,0.00023641,0.00083695,0.00039696,- 0.00034470,-0.00065690,-0.00011344,0.00057447,0.00003277,-0.00017665,0 .00009265,-0.00006158,-0.00008557,-0.00007215,0.00021144,0.00006442,0. 00003895,0.00000997,0.00000084,-0.00001862,0.00005443,-0.04864646,-0.0 0671368,-0.01451741,0.00344630,0.00926846,0.02666264,0.04944839,0.0016 5315,-0.00585804,-0.01990213,-0.00384940,-0.00294382,-0.00233196,0.000 05378,-0.00047740,0.00021877,-0.00041075,0.00022865,0.00033807,0.00026 170,0.00023837,-0.00024906,-0.00000435,0.00021359,0.00022592,-0.000067 53,0.00002034,-0.00010539,-0.00008873,0.00002171,0.00020174,0.00002252 ,-0.00003065,0.00001362,0.00002863,-0.00000531,0.00008183,-0.00708757, -0.07896673,-0.08406639,-0.00165311,-0.00575691,-0.01298658,0.00886342 ,0.08241921,0.00030771,0.00072173,-0.00245639,-0.00106726,-0.00072053, 0.00080341,0.00100011,-0.00049876,0.00039673,-0.00012541,0.00053467,0. 00037544,0.00009963,-0.00084932,0.00014017,-0.00035637,0.00038998,-0.0 0003213,-0.00014554,0.00006632,0.00000734,-0.00000291,-0.00003310,0.00 017533,0.00004507,0.00004117,-0.00000368,-0.00002108,-0.00000085,0.000 06240,-0.01565165,-0.08445015,-0.27006767,-0.00021040,-0.00178887,-0.0 0641185,0.01756801,0.09467139,0.29416186,0.00294764,-0.02127734,0.0190 9270,0.00165648,0.00230570,-0.00026876,0.00029476,0.00020659,-0.000168 71,-0.00034969,0.00024156,0.00024878,0.00186577,-0.00155916,0.00016297 ,-0.00020071,0.00056922,0.00015201,0.00001507,-0.00008303,0.00006072,0 .00001259,-0.00000939,-0.00003902,-0.00000262,0.00018975,-0.00002054,- 0.00000607,0.00007914,-0.00000954,-0.05480739,0.03339179,-0.02729133,- 0.00339370,0.02021771,-0.01850286,-0.00160368,0.00162930,-0.00089582,0 .05723220,0.00212364,-0.02049962,0.01535562,0.00184845,0.00191130,-0.0 0014428,-0.00040389,0.00060040,-0.00014092,-0.00032430,0.00022654,-0.0 0018345,0.00148862,0.00004984,-0.00097268,-0.00044407,0.00074421,0.000 07458,0.00008245,0.00024502,0.00002766,0.00000274,-0.00003795,0.000001 77,0.00018054,0.00009591,-0.00009456,-0.00001706,0.00008050,0.00002488 ,0.03213383,-0.19994235,0.12546119,0.00160275,-0.01034894,0.00833924,- 0.00193488,0.01067296,-0.00761287,-0.03255561,0.21776193,-0.00005002,- 0.00255200,0.00061727,0.00111428,0.00017660,0.00090998,-0.00034054,-0. 00020995,0.00037438,-0.00013956,-0.00028787,-0.00039979,0.00003549,0.0 0096840,0.00044435,0.00050749,-0.00041425,-0.00016752,-0.00003000,-0.0 0030745,-0.00019192,-0.00003525,0.00002767,0.00006902,-0.00004186,-0.0 0004832,0.00010657,0.00005004,0.00003299,0.00001334,-0.02499082,0.1270 6729,-0.15017492,0.00063608,-0.00723835,0.00554633,-0.00441254,0.02308 835,-0.01739168,0.02832712,-0.13939011,0.15932093,-0.05719332,0.032491 29,-0.02438451,0.00212008,0.00253085,-0.00211642,-0.00456515,0.0016507 0,-0.00173714,-0.00001402,-0.00012803,-0.00269352,-0.00489886,0.022312 83,-0.01201373,-0.00293146,0.00141221,0.00084851,0.00145275,0.00090953 ,-0.00096403,-0.00000394,0.00002393,0.00029732,-0.00041495,-0.00077157 ,0.00013319,0.00028307,-0.00022713,-0.00013972,0.00374397,-0.02254609, 0.01459572,0.00098371,0.00080279,0.00036193,0.00080405,0.00064892,-0.0 0054409,-0.00366064,-0.00378321,-0.00062990,0.06429469,0.03733598,-0.2 2545777,0.11911838,-0.00371569,0.01137871,-0.00691218,-0.00065854,0.00 243822,-0.00564741,0.00052331,-0.00024142,0.00192638,0.00154294,-0.010 44339,0.00441372,0.00165977,-0.00029048,-0.00029976,-0.00104118,0.0011 5469,0.00096727,0.00005841,-0.00030923,-0.00038171,0.00045081,0.000471 85,-0.00040403,-0.00022017,0.00035327,-0.00008825,0.00290725,-0.016846 18,0.01192961,-0.00032047,0.00112477,-0.00005324,0.00015085,0.00022403 ,-0.00047079,-0.00334623,-0.00155973,-0.00091300,-0.03532704,0.2380026 8,-0.02065977,0.11236649,-0.11819752,-0.01611611,0.02074769,-0.0301196 1,0.00258047,0.00025931,-0.00861726,0.00167483,-0.00059555,0.00232176, 0.00133800,-0.00698306,0.00434475,0.00132714,-0.00090238,-0.00007535,0 .00067381,-0.00076663,0.00059809,-0.00003851,-0.00018133,0.00019622,-0 .00020277,0.00009149,0.00028320,0.00005822,-0.00015774,-0.00009066,0.0 0064786,-0.00093659,0.00433957,0.00003689,0.00018757,-0.00000551,0.000 54130,0.00080182,0.00024072,-0.00084773,-0.00074609,0.00092365,0.02898 638,-0.12318500,0.14385795\\-0.00000214,0.00004241,0.00005508,0.000046 16,-0.00004042,-0.00005218,-0.00005544,-0.00000214,0.00002727,0.000062 57,0.00002321,-0.00002592,-0.00002252,0.00000207,0.00003620,-0.0000005 1,-0.00001994,-0.00001184,0.00000496,0.00000299,-0.00001973,-0.0000051 5,-0.00000235,0.00001369,0.00000090,0.00000168,0.00000578,-0.00000645, -0.00000160,0.00000417,-0.00000748,-0.00002567,-0.00004026,-0.00000387 ,0.00000692,0.00000641,-0.00000244,0.00000593,0.00000605,-0.00000111,0 .00000253,0.00000589,-0.00000749,0.00000436,-0.00001062\\\@ The archive entry for this job was punched. The hours that make us happy make us wise. -- John Masefield Job cpu time: 0 days 0 hours 25 minutes 8.6 seconds. Elapsed time: 0 days 0 hours 1 minutes 35.4 seconds. File lengths (MBytes): RWF= 84 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Tue Jul 8 14:49:56 2025.