Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/508345/Gau-3765.inp" -scrdir="/scratch/webmo-13362/508345/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 3766. 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 23-Jul-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=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=1,6=6,7=1,11=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-2butene molozonide C1 ---------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 H 3 B7 2 A6 1 D5 0 O 3 B8 2 A7 1 D6 0 O 9 B9 3 A8 2 D7 0 O 10 B10 9 A9 3 D8 0 H 2 B11 3 A10 4 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.52177 B2 1.53941 B3 1.53131 B4 1.09639 B5 1.09798 B6 1.09586 B7 1.09814 B8 1.42633 B9 1.59672 B10 1.48134 B11 1.09468 B12 1.09796 B13 1.0928 B14 1.09243 A1 115.16911 A2 113.93733 A3 110.06179 A4 111.29546 A5 109.58588 A6 110.94665 A7 103.62245 A8 105.07842 A9 99.51978 A10 112.12897 A11 109.72254 A12 110.31323 A13 110.95017 D1 -163.25357 D2 -49.8917 D3 71.33122 D4 -168.90234 D5 -36.51098 D6 76.21927 D7 17.42504 D8 16.12118 D9 -33.44716 D10 69.56185 D11 -170.9694 D12 -50.0751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5218 estimate D2E/DX2 ! ! R2 R(1,13) 1.098 estimate D2E/DX2 ! ! R3 R(1,14) 1.0928 estimate D2E/DX2 ! ! R4 R(1,15) 1.0924 estimate D2E/DX2 ! ! R5 R(2,3) 1.5394 estimate D2E/DX2 ! ! R6 R(2,11) 1.4404 estimate D2E/DX2 ! ! R7 R(2,12) 1.0947 estimate D2E/DX2 ! ! R8 R(3,4) 1.5313 estimate D2E/DX2 ! ! R9 R(3,8) 1.0981 estimate D2E/DX2 ! ! R10 R(3,9) 1.4263 estimate D2E/DX2 ! ! R11 R(4,5) 1.0964 estimate D2E/DX2 ! ! R12 R(4,6) 1.098 estimate D2E/DX2 ! ! R13 R(4,7) 1.0959 estimate D2E/DX2 ! ! R14 R(9,10) 1.5967 estimate D2E/DX2 ! ! R15 R(10,11) 1.4813 estimate D2E/DX2 ! ! A1 A(2,1,13) 109.7225 estimate D2E/DX2 ! ! A2 A(2,1,14) 110.3132 estimate D2E/DX2 ! ! A3 A(2,1,15) 110.9502 estimate D2E/DX2 ! ! A4 A(13,1,14) 108.4899 estimate D2E/DX2 ! ! A5 A(13,1,15) 108.304 estimate D2E/DX2 ! ! A6 A(14,1,15) 108.9998 estimate D2E/DX2 ! ! A7 A(1,2,3) 115.1691 estimate D2E/DX2 ! ! A8 A(1,2,11) 114.8891 estimate D2E/DX2 ! ! A9 A(1,2,12) 112.1188 estimate D2E/DX2 ! ! A10 A(3,2,11) 97.9997 estimate D2E/DX2 ! ! A11 A(3,2,12) 112.129 estimate D2E/DX2 ! ! A12 A(11,2,12) 103.1861 estimate D2E/DX2 ! ! A13 A(2,3,4) 113.9373 estimate D2E/DX2 ! ! A14 A(2,3,8) 110.9466 estimate D2E/DX2 ! ! A15 A(2,3,9) 103.6224 estimate D2E/DX2 ! ! A16 A(4,3,8) 111.4435 estimate D2E/DX2 ! ! A17 A(4,3,9) 110.8325 estimate D2E/DX2 ! ! A18 A(8,3,9) 105.4565 estimate D2E/DX2 ! ! A19 A(3,4,5) 110.0618 estimate D2E/DX2 ! ! A20 A(3,4,6) 111.2955 estimate D2E/DX2 ! ! A21 A(3,4,7) 109.5859 estimate D2E/DX2 ! ! A22 A(5,4,6) 109.2134 estimate D2E/DX2 ! ! A23 A(5,4,7) 108.3123 estimate D2E/DX2 ! ! A24 A(6,4,7) 108.304 estimate D2E/DX2 ! ! A25 A(3,9,10) 105.0784 estimate D2E/DX2 ! ! A26 A(9,10,11) 99.5198 estimate D2E/DX2 ! ! A27 A(2,11,10) 100.8542 estimate D2E/DX2 ! ! D1 D(13,1,2,3) 69.5618 estimate D2E/DX2 ! ! D2 D(13,1,2,11) -177.6377 estimate D2E/DX2 ! ! D3 D(13,1,2,12) -60.2495 estimate D2E/DX2 ! ! D4 D(14,1,2,3) -170.9694 estimate D2E/DX2 ! ! D5 D(14,1,2,11) -58.1689 estimate D2E/DX2 ! ! D6 D(14,1,2,12) 59.2192 estimate D2E/DX2 ! ! D7 D(15,1,2,3) -50.0751 estimate D2E/DX2 ! ! D8 D(15,1,2,11) 62.7254 estimate D2E/DX2 ! ! D9 D(15,1,2,12) -179.8865 estimate D2E/DX2 ! ! D10 D(1,2,3,4) -163.2536 estimate D2E/DX2 ! ! D11 D(1,2,3,8) -36.511 estimate D2E/DX2 ! ! D12 D(1,2,3,9) 76.2193 estimate D2E/DX2 ! ! D13 D(11,2,3,4) 74.3604 estimate D2E/DX2 ! ! D14 D(11,2,3,8) -158.897 estimate D2E/DX2 ! ! D15 D(11,2,3,9) -46.1667 estimate D2E/DX2 ! ! D16 D(12,2,3,4) -33.4472 estimate D2E/DX2 ! ! D17 D(12,2,3,8) 93.2954 estimate D2E/DX2 ! ! D18 D(12,2,3,9) -153.9743 estimate D2E/DX2 ! ! D19 D(1,2,11,10) -65.505 estimate D2E/DX2 ! ! D20 D(3,2,11,10) 57.0863 estimate D2E/DX2 ! ! D21 D(12,2,11,10) 172.1498 estimate D2E/DX2 ! ! D22 D(2,3,4,5) -49.8917 estimate D2E/DX2 ! ! D23 D(2,3,4,6) 71.3312 estimate D2E/DX2 ! ! D24 D(2,3,4,7) -168.9023 estimate D2E/DX2 ! ! D25 D(8,3,4,5) -176.375 estimate D2E/DX2 ! ! D26 D(8,3,4,6) -55.1521 estimate D2E/DX2 ! ! D27 D(8,3,4,7) 64.6144 estimate D2E/DX2 ! ! D28 D(9,3,4,5) 66.5079 estimate D2E/DX2 ! ! D29 D(9,3,4,6) -172.2692 estimate D2E/DX2 ! ! D30 D(9,3,4,7) -52.5027 estimate D2E/DX2 ! ! D31 D(2,3,9,10) 17.425 estimate D2E/DX2 ! ! D32 D(4,3,9,10) -105.1836 estimate D2E/DX2 ! ! D33 D(8,3,9,10) 134.0827 estimate D2E/DX2 ! ! D34 D(3,9,10,11) 16.1212 estimate D2E/DX2 ! ! D35 D(9,10,11,2) -45.7417 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 6 0 0.000000 0.000000 1.521772 3 6 0 1.393256 0.000000 2.176471 4 6 0 1.385582 -0.403277 3.653705 5 1 0 0.628711 0.174373 4.197333 6 1 0 1.177360 -1.474651 3.773502 7 1 0 2.364888 -0.191275 4.097469 8 1 0 2.099128 -0.610187 1.597404 9 8 0 1.837728 1.346306 2.020487 10 8 0 0.517680 2.184833 1.698192 11 8 0 -0.506334 1.204492 2.127967 12 1 0 -0.649302 -0.779002 1.933951 13 1 0 0.360913 -0.968491 -0.370525 14 1 0 -1.012132 0.160860 -0.379367 15 1 0 0.654756 0.782389 -0.390606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521772 0.000000 3 C 2.584219 1.539413 0.000000 4 C 3.928362 2.574414 1.531311 0.000000 5 H 4.247740 2.753963 2.167676 1.096387 0.000000 6 H 4.219015 2.937866 2.184425 1.097976 1.788835 7 H 4.734822 3.501928 2.161224 1.095861 1.777071 8 H 2.707464 2.187324 1.098135 2.186398 3.088251 9 O 3.045021 2.332060 1.426334 2.435750 2.752056 10 O 2.815199 2.252246 2.401849 3.357915 3.209359 11 O 2.497082 1.440363 2.249799 2.914128 2.575218 12 H 2.183713 1.094682 2.199478 2.690628 2.768599 13 H 1.097962 2.156158 2.913914 4.190923 4.716268 14 H 1.092798 2.159773 3.513414 4.725776 4.861969 15 H 1.092434 2.167493 2.783415 4.277425 4.628126 6 7 8 9 10 6 H 0.000000 7 H 1.778267 0.000000 8 H 2.516417 2.548812 0.000000 9 O 3.386288 2.637406 2.018711 0.000000 10 O 4.258393 3.848973 3.212984 1.596724 0.000000 11 O 3.566569 3.751136 3.219159 2.350807 1.481344 12 H 2.684133 3.756538 2.774099 3.272575 3.194017 13 H 4.253908 4.958120 2.650003 3.640907 3.774601 14 H 4.971428 5.618748 3.765910 3.909768 3.279183 15 H 4.765201 4.900550 2.824475 2.744230 2.519666 11 12 13 14 15 11 O 0.000000 12 H 1.998082 0.000000 13 H 3.422927 2.523301 0.000000 14 H 2.762558 2.523178 1.777854 0.000000 15 H 2.805265 3.089025 1.775479 1.779028 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 -1.806300 -0.949026 -0.389931 2 6 0 -0.523338 -0.694004 0.387735 3 6 0 0.728072 -0.451167 -0.475281 4 6 0 2.047414 -0.600044 0.287664 5 1 0 2.014348 -0.014459 1.213980 6 1 0 2.250517 -1.651115 0.531695 7 1 0 2.872287 -0.224088 -0.328089 8 1 0 0.711933 -1.079490 -1.375753 9 8 0 0.560037 0.886180 -0.941859 10 8 0 -0.536110 1.528819 0.025097 11 8 0 -0.498781 0.541072 1.128430 12 1 0 -0.351561 -1.451339 1.159269 13 1 0 -1.750694 -1.926934 -0.886039 14 1 0 -2.665277 -0.951468 0.285613 15 1 0 -1.957805 -0.184231 -1.155141 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6820030 2.6021012 2.1654469 Standard basis: 6-31G(d) (6D, 7F) There are 121 symmetry adapted cartesian basis functions of A symmetry. There are 121 symmetry adapted basis functions of A symmetry. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 338.4955122408 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= 121 RedAO= T EigKep= 2.80D-03 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -382.724945228 A.U. after 14 cycles NFock= 14 Conv=0.65D-08 -V/T= 2.0094 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.25878 -19.22812 -19.20416 -10.26448 -10.25536 Alpha occ. eigenvalues -- -10.19270 -10.18575 -1.14094 -1.00291 -0.89622 Alpha occ. eigenvalues -- -0.76092 -0.74022 -0.64251 -0.60778 -0.51922 Alpha occ. eigenvalues -- -0.49250 -0.47608 -0.46276 -0.42317 -0.41420 Alpha occ. eigenvalues -- -0.40149 -0.39209 -0.38229 -0.37083 -0.35640 Alpha occ. eigenvalues -- -0.34242 -0.29295 -0.25211 Alpha virt. eigenvalues -- -0.05159 0.00066 0.08667 0.11787 0.12141 Alpha virt. eigenvalues -- 0.12667 0.14261 0.15408 0.16302 0.16493 Alpha virt. eigenvalues -- 0.18921 0.21554 0.23041 0.25117 0.27928 Alpha virt. eigenvalues -- 0.48213 0.49749 0.53693 0.55370 0.56060 Alpha virt. eigenvalues -- 0.58587 0.60751 0.61279 0.70876 0.72062 Alpha virt. eigenvalues -- 0.75212 0.76470 0.80934 0.83543 0.85641 Alpha virt. eigenvalues -- 0.87116 0.87264 0.87961 0.89009 0.90123 Alpha virt. eigenvalues -- 0.91421 0.93097 0.95530 0.96642 0.99203 Alpha virt. eigenvalues -- 1.02546 1.05596 1.11498 1.14991 1.17752 Alpha virt. eigenvalues -- 1.22227 1.28199 1.38504 1.39693 1.41749 Alpha virt. eigenvalues -- 1.50210 1.52765 1.55062 1.58116 1.67612 Alpha virt. eigenvalues -- 1.69194 1.73039 1.76047 1.79192 1.84804 Alpha virt. eigenvalues -- 1.88611 1.89932 1.93085 1.93970 2.04883 Alpha virt. eigenvalues -- 2.07629 2.08917 2.14632 2.18222 2.19121 Alpha virt. eigenvalues -- 2.20571 2.22561 2.23899 2.31115 2.34245 Alpha virt. eigenvalues -- 2.42885 2.44245 2.52152 2.59799 2.60690 Alpha virt. eigenvalues -- 2.68054 2.74398 2.81799 2.84999 3.05896 Alpha virt. eigenvalues -- 3.09028 3.47940 3.80172 4.02080 4.18155 Alpha virt. eigenvalues -- 4.30458 4.46756 4.61037 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.143700 0.351449 -0.047387 0.004644 0.000327 -0.000056 2 C 0.351449 4.888330 0.326072 -0.031256 -0.008642 -0.002128 3 C -0.047387 0.326072 4.867936 0.348882 -0.028472 -0.022166 4 C 0.004644 -0.031256 0.348882 5.183904 0.368194 0.339654 5 H 0.000327 -0.008642 -0.028472 0.368194 0.527245 -0.024398 6 H -0.000056 -0.002128 -0.022166 0.339654 -0.024398 0.589427 7 H -0.000132 0.004145 -0.026299 0.369749 -0.025847 -0.027521 8 H -0.002756 -0.036435 0.368916 -0.061835 0.004823 0.002000 9 O -0.005206 -0.034491 0.198243 -0.052123 -0.000460 0.003425 10 O -0.002260 -0.048632 -0.028470 0.000487 0.000495 -0.000036 11 O -0.039140 0.197485 -0.056790 -0.008525 0.009797 0.000605 12 H -0.044215 0.369450 -0.037930 -0.002959 0.000575 0.001636 13 H 0.355117 -0.024139 -0.001222 -0.000129 -0.000012 0.000002 14 H 0.366805 -0.025953 0.004299 -0.000147 0.000001 -0.000002 15 H 0.379167 -0.028602 -0.007028 0.000257 -0.000004 -0.000009 7 8 9 10 11 12 1 C -0.000132 -0.002756 -0.005206 -0.002260 -0.039140 -0.044215 2 C 0.004145 -0.036435 -0.034491 -0.048632 0.197485 0.369450 3 C -0.026299 0.368916 0.198243 -0.028470 -0.056790 -0.037930 4 C 0.369749 -0.061835 -0.052123 0.000487 -0.008525 -0.002959 5 H -0.025847 0.004823 -0.000460 0.000495 0.009797 0.000575 6 H -0.027521 0.002000 0.003425 -0.000036 0.000605 0.001636 7 H 0.543357 -0.001960 0.000191 -0.000212 0.000083 0.000044 8 H -0.001960 0.600837 -0.037280 0.003889 0.003494 0.002591 9 O 0.000191 -0.037280 8.202665 0.054660 -0.033713 0.002673 10 O -0.000212 0.003889 0.054660 8.003606 0.073934 0.004662 11 O 0.000083 0.003494 -0.033713 0.073934 8.140187 -0.030007 12 H 0.000044 0.002591 0.002673 0.004662 -0.030007 0.571089 13 H -0.000002 0.001506 0.000007 0.000276 0.002554 -0.001203 14 H 0.000002 0.000051 0.000091 -0.000277 0.000947 -0.002433 15 H 0.000003 -0.000241 0.003752 0.007118 -0.004131 0.004164 13 14 15 1 C 0.355117 0.366805 0.379167 2 C -0.024139 -0.025953 -0.028602 3 C -0.001222 0.004299 -0.007028 4 C -0.000129 -0.000147 0.000257 5 H -0.000012 0.000001 -0.000004 6 H 0.000002 -0.000002 -0.000009 7 H -0.000002 0.000002 0.000003 8 H 0.001506 0.000051 -0.000241 9 O 0.000007 0.000091 0.003752 10 O 0.000276 -0.000277 0.007118 11 O 0.002554 0.000947 -0.004131 12 H -0.001203 -0.002433 0.004164 13 H 0.570314 -0.026044 -0.027588 14 H -0.026044 0.541406 -0.025265 15 H -0.027588 -0.025265 0.507549 Mulliken charges: 1 1 C -0.460055 2 C 0.103347 3 C 0.141416 4 C -0.458797 5 H 0.176381 6 H 0.139566 7 H 0.164398 8 H 0.152399 9 O -0.302435 10 O -0.069243 11 O -0.256781 12 H 0.161863 13 H 0.150563 14 H 0.166520 15 H 0.190856 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.047884 2 C 0.265211 3 C 0.293816 4 C 0.021548 9 O -0.302435 10 O -0.069243 11 O -0.256781 Electronic spatial extent (au): = 686.7584 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0007 Y= -3.3932 Z= -0.0785 Tot= 3.3942 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.7356 YY= -42.4789 ZZ= -42.6773 XY= 0.1425 XZ= 0.4792 YZ= 0.1520 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8950 YY= -0.8483 ZZ= -1.0467 XY= 0.1425 XZ= 0.4792 YZ= 0.1520 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.3356 YYY= 6.1235 ZZZ= 0.2886 XYY= -1.6643 XXY= 2.0342 XXZ= -0.2818 XZZ= -0.4816 YZZ= 0.1531 YYZ= 1.0110 XYZ= 1.6046 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -449.4036 YYYY= -248.2385 ZZZZ= -156.9686 XXXY= 0.1512 XXXZ= -9.7781 YYYX= -3.7300 YYYZ= -0.7558 ZZZX= -3.1673 ZZZY= -0.6348 XXYY= -119.0298 XXZZ= -100.8357 YYZZ= -66.0176 XXYZ= -0.5550 YYXZ= -0.1034 ZZXY= -0.6862 N-N= 3.384955122408D+02 E-N=-1.572486577579D+03 KE= 3.791763183935D+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 0.000823401 -0.000523790 0.000081883 2 6 -0.003111184 0.004687083 0.009140297 3 6 0.004927771 -0.000510764 0.000102234 4 6 0.000158355 0.001393633 -0.000878304 5 1 0.001305928 -0.001310314 -0.000991998 6 1 0.000099078 0.000693730 -0.000640367 7 1 -0.000992036 -0.000522770 -0.000289956 8 1 -0.000145663 -0.000603219 -0.000389473 9 8 -0.015631064 0.018028251 -0.006705643 10 8 0.001821645 -0.044253652 0.023097373 11 8 0.012429929 0.023629529 -0.023990047 12 1 0.000850134 -0.001580861 0.000274880 13 1 -0.001103175 0.000767537 0.000895843 14 1 -0.000865094 0.000190536 -0.000318751 15 1 -0.000568024 -0.000084928 0.000612029 ------------------------------------------------------------------- Cartesian Forces: Max 0.044253652 RMS 0.010062046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030399431 RMS 0.005212001 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 --- 0.00352 0.00478 0.00702 0.01782 0.03558 Eigenvalues --- 0.03911 0.05068 0.05534 0.05648 0.05741 Eigenvalues --- 0.05791 0.07325 0.07917 0.08251 0.11605 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16487 0.17057 0.21479 0.23542 Eigenvalues --- 0.27436 0.29303 0.30197 0.32822 0.33889 Eigenvalues --- 0.33907 0.33908 0.34085 0.34144 0.34277 Eigenvalues --- 0.34491 0.34533 0.37360 0.40286 RFO step: Lambda=-1.02267873D-02 EMin= 3.51767335D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04002798 RMS(Int)= 0.00278076 Iteration 2 RMS(Cart)= 0.00223618 RMS(Int)= 0.00106501 Iteration 3 RMS(Cart)= 0.00000546 RMS(Int)= 0.00106499 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00106499 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87573 -0.00127 0.00000 -0.00407 -0.00407 2.87166 R2 2.07485 -0.00134 0.00000 -0.00384 -0.00384 2.07101 R3 2.06509 0.00094 0.00000 0.00265 0.00265 2.06774 R4 2.06440 -0.00062 0.00000 -0.00174 -0.00174 2.06266 R5 2.90907 0.00238 0.00000 0.01387 0.01270 2.92177 R6 2.72189 -0.00590 0.00000 -0.01054 -0.01161 2.71029 R7 2.06865 0.00072 0.00000 0.00205 0.00205 2.07070 R8 2.89376 -0.00277 0.00000 -0.00914 -0.00914 2.88462 R9 2.07518 0.00045 0.00000 0.00128 0.00128 2.07646 R10 2.69538 -0.00046 0.00000 -0.00385 -0.00396 2.69142 R11 2.07187 -0.00208 0.00000 -0.00594 -0.00594 2.06594 R12 2.07487 -0.00077 0.00000 -0.00219 -0.00219 2.07268 R13 2.07088 -0.00110 0.00000 -0.00314 -0.00314 2.06774 R14 3.01737 -0.02247 0.00000 -0.09893 -0.09755 2.91982 R15 2.79933 -0.03040 0.00000 -0.08506 -0.08412 2.71522 A1 1.91502 -0.00055 0.00000 -0.00288 -0.00288 1.91214 A2 1.92533 0.00006 0.00000 -0.00071 -0.00071 1.92462 A3 1.93645 -0.00041 0.00000 -0.00171 -0.00171 1.93473 A4 1.89351 0.00004 0.00000 -0.00117 -0.00117 1.89233 A5 1.89026 0.00078 0.00000 0.00666 0.00666 1.89692 A6 1.90240 0.00010 0.00000 -0.00004 -0.00004 1.90236 A7 2.01008 -0.00205 0.00000 -0.01018 -0.00823 2.00185 A8 2.00519 -0.00319 0.00000 -0.02804 -0.02726 1.97793 A9 1.95684 -0.00032 0.00000 -0.01165 -0.01263 1.94421 A10 1.71042 0.00244 0.00000 0.04424 0.04101 1.75143 A11 1.95702 0.00187 0.00000 -0.00151 -0.00188 1.95514 A12 1.80094 0.00188 0.00000 0.01513 0.01602 1.81695 A13 1.98858 0.00192 0.00000 -0.00061 -0.00009 1.98849 A14 1.93638 0.00017 0.00000 -0.00506 -0.00453 1.93186 A15 1.80855 -0.00356 0.00000 0.00539 0.00360 1.81215 A16 1.94506 -0.00132 0.00000 -0.00632 -0.00688 1.93818 A17 1.93439 0.00093 0.00000 -0.00144 -0.00122 1.93317 A18 1.84056 0.00177 0.00000 0.00976 0.01076 1.85132 A19 1.92094 0.00028 0.00000 0.00213 0.00212 1.92306 A20 1.94247 -0.00102 0.00000 -0.00719 -0.00719 1.93528 A21 1.91263 0.00053 0.00000 0.00385 0.00385 1.91648 A22 1.90613 0.00019 0.00000 -0.00029 -0.00029 1.90584 A23 1.89041 -0.00006 0.00000 0.00208 0.00206 1.89247 A24 1.89026 0.00010 0.00000 -0.00039 -0.00038 1.88988 A25 1.83396 -0.00672 0.00000 -0.00828 -0.01053 1.82344 A26 1.73695 0.01815 0.00000 0.09393 0.09370 1.83065 A27 1.76024 -0.00402 0.00000 0.02011 0.01490 1.77513 D1 1.21408 0.00063 0.00000 -0.00849 -0.00737 1.20672 D2 -3.10036 0.00014 0.00000 0.02251 0.02116 -3.07920 D3 -1.05155 0.00013 0.00000 0.01413 0.01436 -1.03720 D4 -2.98398 0.00038 0.00000 -0.01217 -0.01105 -2.99503 D5 -1.01524 -0.00012 0.00000 0.01882 0.01748 -0.99776 D6 1.03357 -0.00012 0.00000 0.01045 0.01067 1.04424 D7 -0.87398 0.00027 0.00000 -0.01382 -0.01270 -0.88668 D8 1.09476 -0.00022 0.00000 0.01717 0.01583 1.11059 D9 -3.13961 -0.00023 0.00000 0.00880 0.00902 -3.13059 D10 -2.84931 0.00009 0.00000 0.06657 0.06655 -2.78277 D11 -0.63724 -0.00002 0.00000 0.05323 0.05340 -0.58384 D12 1.33028 0.00025 0.00000 0.06511 0.06572 1.39599 D13 1.29783 0.00329 0.00000 0.07634 0.07667 1.37451 D14 -2.77328 0.00319 0.00000 0.06300 0.06352 -2.70976 D15 -0.80576 0.00345 0.00000 0.07488 0.07584 -0.72992 D16 -0.58376 -0.00048 0.00000 0.03900 0.03942 -0.54434 D17 1.62831 -0.00059 0.00000 0.02566 0.02627 1.65458 D18 -2.68736 -0.00032 0.00000 0.03754 0.03859 -2.64877 D19 -1.14328 -0.00530 0.00000 -0.13957 -0.13912 -1.28240 D20 0.99634 -0.00768 0.00000 -0.13639 -0.13597 0.86038 D21 3.00458 -0.00440 0.00000 -0.11964 -0.11906 2.88552 D22 -0.87077 0.00133 0.00000 -0.00306 -0.00220 -0.87297 D23 1.24496 0.00108 0.00000 -0.00675 -0.00589 1.23907 D24 -2.94790 0.00091 0.00000 -0.00927 -0.00842 -2.95632 D25 -3.07832 0.00064 0.00000 0.00968 0.00976 -3.06857 D26 -0.96259 0.00040 0.00000 0.00598 0.00606 -0.95652 D27 1.12773 0.00022 0.00000 0.00347 0.00354 1.13127 D28 1.16078 -0.00132 0.00000 0.00241 0.00148 1.16226 D29 -3.00666 -0.00156 0.00000 -0.00129 -0.00222 -3.00888 D30 -0.91635 -0.00174 0.00000 -0.00380 -0.00474 -0.92109 D31 0.30412 0.00033 0.00000 -0.00001 -0.00063 0.30350 D32 -1.83580 -0.00029 0.00000 -0.00178 -0.00205 -1.83785 D33 2.34018 -0.00029 0.00000 0.00067 0.00035 2.34054 D34 0.28137 -0.00109 0.00000 -0.06245 -0.06417 0.21720 D35 -0.79834 0.00246 0.00000 0.10989 0.11235 -0.68599 Item Value Threshold Converged? Maximum Force 0.030399 0.000450 NO RMS Force 0.005212 0.000300 NO Maximum Displacement 0.153117 0.001800 NO RMS Displacement 0.039939 0.001200 NO Predicted change in Energy=-5.896678D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001545 -0.022580 0.005629 2 6 0 -0.007352 0.030065 1.524308 3 6 0 1.393309 0.026782 2.179041 4 6 0 1.392534 -0.413040 3.640779 5 1 0 0.635508 0.141909 4.201253 6 1 0 1.188665 -1.487390 3.725709 7 1 0 2.370549 -0.212794 4.088727 8 1 0 2.097342 -0.573799 1.586562 9 8 0 1.828625 1.377490 2.058442 10 8 0 0.537291 2.175095 1.769261 11 8 0 -0.533198 1.257799 2.046941 12 1 0 -0.660371 -0.741576 1.947208 13 1 0 0.353521 -1.006277 -0.325302 14 1 0 -1.008688 0.132620 -0.385029 15 1 0 0.662953 0.742065 -0.405773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519617 0.000000 3 C 2.581310 1.546136 0.000000 4 C 3.911729 2.575941 1.526474 0.000000 5 H 4.246437 2.755324 2.162605 1.093246 0.000000 6 H 4.170601 2.929043 2.174116 1.096816 1.785144 7 H 4.724411 3.505658 2.158541 1.094199 1.774498 8 H 2.682453 2.190493 1.098813 2.177706 3.079903 9 O 3.084227 2.339158 1.424239 2.428984 2.746238 10 O 2.868310 2.226610 2.348603 3.306428 3.171447 11 O 2.468254 1.434221 2.290040 3.006736 2.692980 12 H 2.173664 1.095768 2.204931 2.681517 2.746009 13 H 1.095929 2.150649 2.901741 4.142617 4.678413 14 H 1.094198 2.158415 3.515002 4.719188 4.872109 15 H 1.091510 2.163670 2.779625 4.270965 4.646034 6 7 8 9 10 6 H 0.000000 7 H 1.775734 0.000000 8 H 2.497257 2.542794 0.000000 9 O 3.375925 2.635288 2.025440 0.000000 10 O 4.203068 3.800365 3.165999 1.545102 0.000000 11 O 3.649539 3.842301 3.238277 2.364881 1.436832 12 H 2.671748 3.748625 2.786250 3.270766 3.158010 13 H 4.164087 4.917486 2.623580 3.679743 3.813410 14 H 4.934668 5.617210 3.746146 3.945959 3.347046 15 H 4.723980 4.901855 2.785385 2.799091 2.607708 11 12 13 14 15 11 O 0.000000 12 H 2.005896 0.000000 13 H 3.397035 2.502468 0.000000 14 H 2.721506 2.514929 1.776588 0.000000 15 H 2.777151 3.080405 1.777336 1.779392 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 -1.807423 -0.953751 -0.408027 2 6 0 -0.551486 -0.657695 0.394601 3 6 0 0.725823 -0.460069 -0.453905 4 6 0 2.023522 -0.657509 0.325273 5 1 0 2.001957 -0.072280 1.248435 6 1 0 2.174099 -1.715464 0.572379 7 1 0 2.872683 -0.321588 -0.277515 8 1 0 0.700925 -1.098991 -1.347520 9 8 0 0.618170 0.879980 -0.924158 10 8 0 -0.433917 1.530790 0.001532 11 8 0 -0.600616 0.599569 1.082977 12 1 0 -0.404570 -1.393689 1.192996 13 1 0 -1.730749 -1.951670 -0.854502 14 1 0 -2.686912 -0.932666 0.242607 15 1 0 -1.939149 -0.222219 -1.207342 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6836677 2.6238696 2.1487768 Standard basis: 6-31G(d) (6D, 7F) There are 121 symmetry adapted cartesian basis functions of A symmetry. There are 121 symmetry adapted basis functions of A symmetry. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 339.7625731760 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= 121 RedAO= T EigKep= 2.85D-03 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 Initial guess from the checkpoint file: "/scratch/webmo-13362/508345/Gau-3766.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999804 0.008564 0.013570 0.011620 Ang= 2.27 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -382.730818294 A.U. after 13 cycles NFock= 13 Conv=0.87D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000178908 -0.001107562 -0.000926470 2 6 -0.003652628 -0.000470771 0.001943605 3 6 0.001729851 -0.002910120 0.000910117 4 6 0.000257321 -0.000283699 -0.000632299 5 1 -0.000434209 0.000023866 0.000373715 6 1 -0.000216067 0.000045685 0.000105265 7 1 -0.000082051 -0.000159674 0.000161143 8 1 -0.001013271 0.000072049 -0.000465744 9 8 -0.015387244 0.008433240 -0.001821867 10 8 0.005605842 -0.007380303 0.003069062 11 8 0.011600259 0.003092093 -0.002463330 12 1 0.001212404 -0.000232174 0.000733579 13 1 -0.000124484 0.000072013 -0.000677124 14 1 0.000061072 0.000129778 -0.000003660 15 1 0.000264296 0.000675581 -0.000305993 ------------------------------------------------------------------- Cartesian Forces: Max 0.015387244 RMS 0.003632831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012520854 RMS 0.001987037 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= -5.87D-03 DEPred=-5.90D-03 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 3.62D-01 DXNew= 5.0454D-01 1.0868D+00 Trust test= 9.96D-01 RLast= 3.62D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00352 0.00478 0.00682 0.01912 0.03714 Eigenvalues --- 0.03961 0.05050 0.05572 0.05657 0.05711 Eigenvalues --- 0.05813 0.06877 0.07636 0.08331 0.12366 Eigenvalues --- 0.15580 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16025 0.16074 0.17180 0.17643 0.23871 Eigenvalues --- 0.28092 0.29346 0.30164 0.32682 0.33897 Eigenvalues --- 0.33907 0.33928 0.34137 0.34170 0.34299 Eigenvalues --- 0.34493 0.34619 0.37450 0.40425 RFO step: Lambda=-1.91809466D-03 EMin= 3.51760484D-03 Quartic linear search produced a step of 0.16390. Iteration 1 RMS(Cart)= 0.02316433 RMS(Int)= 0.00059210 Iteration 2 RMS(Cart)= 0.00048362 RMS(Int)= 0.00028930 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00028930 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87166 0.00192 -0.00067 0.00719 0.00652 2.87818 R2 2.07101 0.00010 -0.00063 0.00017 -0.00046 2.07055 R3 2.06774 -0.00004 0.00043 -0.00001 0.00043 2.06816 R4 2.06266 0.00075 -0.00029 0.00243 0.00215 2.06480 R5 2.92177 -0.00312 0.00208 -0.00579 -0.00403 2.91775 R6 2.71029 -0.00200 -0.00190 -0.00528 -0.00715 2.70314 R7 2.07070 -0.00028 0.00034 -0.00084 -0.00051 2.07020 R8 2.88462 0.00011 -0.00150 0.00006 -0.00143 2.88318 R9 2.07646 -0.00044 0.00021 -0.00144 -0.00123 2.07523 R10 2.69142 0.00186 -0.00065 0.00885 0.00822 2.69964 R11 2.06594 0.00050 -0.00097 0.00145 0.00048 2.06642 R12 2.07268 0.00000 -0.00036 -0.00008 -0.00044 2.07224 R13 2.06774 -0.00004 -0.00051 -0.00026 -0.00077 2.06696 R14 2.91982 -0.01252 -0.01599 -0.07004 -0.08577 2.83405 R15 2.71522 -0.00588 -0.01379 -0.03047 -0.04423 2.67099 A1 1.91214 0.00108 -0.00047 0.00917 0.00869 1.92083 A2 1.92462 -0.00020 -0.00012 -0.00248 -0.00260 1.92202 A3 1.93473 -0.00016 -0.00028 -0.00171 -0.00200 1.93273 A4 1.89233 -0.00035 -0.00019 -0.00155 -0.00174 1.89059 A5 1.89692 -0.00028 0.00109 0.00011 0.00119 1.89811 A6 1.90236 -0.00010 -0.00001 -0.00356 -0.00358 1.89878 A7 2.00185 0.00225 -0.00135 0.00340 0.00214 2.00399 A8 1.97793 -0.00017 -0.00447 -0.00256 -0.00652 1.97141 A9 1.94421 -0.00034 -0.00207 0.01075 0.00848 1.95269 A10 1.75143 -0.00307 0.00672 -0.02000 -0.01413 1.73730 A11 1.95514 -0.00088 -0.00031 -0.00814 -0.00823 1.94691 A12 1.81695 0.00196 0.00263 0.01452 0.01709 1.83405 A13 1.98849 0.00091 -0.00001 -0.00709 -0.00709 1.98140 A14 1.93186 -0.00017 -0.00074 -0.00321 -0.00360 1.92825 A15 1.81215 -0.00258 0.00059 -0.00774 -0.00788 1.80427 A16 1.93818 -0.00029 -0.00113 0.00459 0.00323 1.94141 A17 1.93317 0.00061 -0.00020 0.00365 0.00389 1.93706 A18 1.85132 0.00145 0.00176 0.01037 0.01214 1.86347 A19 1.92306 0.00018 0.00035 0.00111 0.00145 1.92451 A20 1.93528 -0.00001 -0.00118 -0.00088 -0.00206 1.93323 A21 1.91648 0.00033 0.00063 0.00337 0.00399 1.92047 A22 1.90584 -0.00026 -0.00005 -0.00347 -0.00352 1.90232 A23 1.89247 -0.00014 0.00034 0.00021 0.00054 1.89301 A24 1.88988 -0.00012 -0.00006 -0.00038 -0.00044 1.88944 A25 1.82344 0.00328 -0.00173 0.02250 0.01989 1.84333 A26 1.83065 -0.00167 0.01536 -0.01857 -0.00380 1.82685 A27 1.77513 0.00346 0.00244 0.01540 0.01721 1.79234 D1 1.20672 0.00103 -0.00121 0.00758 0.00668 1.21340 D2 -3.07920 -0.00153 0.00347 -0.01779 -0.01462 -3.09382 D3 -1.03720 0.00062 0.00235 0.00636 0.00870 -1.02849 D4 -2.99503 0.00115 -0.00181 0.00986 0.00835 -2.98668 D5 -0.99776 -0.00141 0.00286 -0.01551 -0.01295 -1.01071 D6 1.04424 0.00073 0.00175 0.00863 0.01037 1.05462 D7 -0.88668 0.00079 -0.00208 0.00262 0.00084 -0.88583 D8 1.11059 -0.00178 0.00259 -0.02276 -0.02046 1.09013 D9 -3.13059 0.00037 0.00148 0.00139 0.00286 -3.12772 D10 -2.78277 0.00005 0.01091 0.02325 0.03414 -2.74863 D11 -0.58384 0.00025 0.00875 0.02121 0.03000 -0.55384 D12 1.39599 0.00052 0.01077 0.02778 0.03837 1.43436 D13 1.37451 0.00115 0.01257 0.03773 0.05009 1.42460 D14 -2.70976 0.00134 0.01041 0.03570 0.04596 -2.66380 D15 -0.72992 0.00161 0.01243 0.04226 0.05432 -0.67560 D16 -0.54434 0.00076 0.00646 0.03401 0.04050 -0.50384 D17 1.65458 0.00095 0.00431 0.03197 0.03636 1.69094 D18 -2.64877 0.00122 0.00633 0.03854 0.04473 -2.60404 D19 -1.28240 0.00052 -0.02280 0.02438 0.00126 -1.28113 D20 0.86038 0.00119 -0.02229 0.01457 -0.00806 0.85231 D21 2.88552 -0.00025 -0.01951 0.00313 -0.01677 2.86875 D22 -0.87297 0.00094 -0.00036 -0.00043 -0.00048 -0.87345 D23 1.23907 0.00073 -0.00097 -0.00462 -0.00528 1.23379 D24 -2.95632 0.00079 -0.00138 -0.00348 -0.00456 -2.96088 D25 -3.06857 0.00068 0.00160 0.00575 0.00734 -3.06122 D26 -0.95652 0.00047 0.00099 0.00155 0.00254 -0.95399 D27 1.13127 0.00053 0.00058 0.00270 0.00326 1.13453 D28 1.16226 -0.00133 0.00024 -0.01233 -0.01238 1.14988 D29 -3.00888 -0.00154 -0.00036 -0.01653 -0.01719 -3.02607 D30 -0.92109 -0.00148 -0.00078 -0.01539 -0.01646 -0.93755 D31 0.30350 0.00056 -0.00010 -0.05255 -0.05319 0.25031 D32 -1.83785 0.00071 -0.00034 -0.04132 -0.04201 -1.87986 D33 2.34054 -0.00017 0.00006 -0.05524 -0.05571 2.28483 D34 0.21720 -0.00024 -0.01052 0.06182 0.05104 0.26823 D35 -0.68599 -0.00124 0.01841 -0.05129 -0.03235 -0.71834 Item Value Threshold Converged? Maximum Force 0.012521 0.000450 NO RMS Force 0.001987 0.000300 NO Maximum Displacement 0.061336 0.001800 NO RMS Displacement 0.023153 0.001200 NO Predicted change in Energy=-1.113969D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000344 -0.035685 0.008989 2 6 0 -0.005012 0.037298 1.530299 3 6 0 1.394138 0.042538 2.183216 4 6 0 1.390099 -0.424172 3.635790 5 1 0 0.623560 0.110658 4.203344 6 1 0 1.193517 -1.501219 3.697556 7 1 0 2.362637 -0.226430 4.095620 8 1 0 2.101920 -0.541341 1.579817 9 8 0 1.799110 1.409073 2.086034 10 8 0 0.555608 2.175426 1.746109 11 8 0 -0.503320 1.282535 2.027518 12 1 0 -0.653107 -0.726568 1.973697 13 1 0 0.342886 -1.023261 -0.318761 14 1 0 -1.011370 0.123325 -0.378706 15 1 0 0.661912 0.724192 -0.412767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523066 0.000000 3 C 2.584175 1.544004 0.000000 4 C 3.903580 2.567564 1.525715 0.000000 5 H 4.243028 2.746936 2.163180 1.093501 0.000000 6 H 4.144710 2.915564 2.171787 1.096581 1.782925 7 H 4.724470 3.500884 2.160469 1.093790 1.774718 8 H 2.672583 2.185506 1.098163 2.178863 3.081160 9 O 3.104751 2.333552 1.428588 2.435123 2.747873 10 O 2.866301 2.220914 2.333111 3.320419 3.210279 11 O 2.462752 1.430438 2.272043 3.014038 2.716132 12 H 2.182543 1.095500 2.196961 2.651168 2.702250 13 H 1.095688 2.159825 2.915639 4.134494 4.670545 14 H 1.094425 2.159735 3.515173 4.709882 4.865012 15 H 1.092646 2.166129 2.782074 4.270809 4.656863 6 7 8 9 10 6 H 0.000000 7 H 1.774932 0.000000 8 H 2.496273 2.548806 0.000000 9 O 3.381353 2.651580 2.037662 0.000000 10 O 4.211032 3.815033 3.130424 1.499714 0.000000 11 O 3.663000 3.842882 3.211578 2.306647 1.413426 12 H 2.642309 3.721211 2.789198 3.253760 3.151882 13 H 4.133137 4.919461 2.632688 3.717509 3.813206 14 H 4.910864 5.614788 3.737668 3.953086 3.343856 15 H 4.704233 4.911385 2.765065 2.829538 2.603483 11 12 13 14 15 11 O 0.000000 12 H 2.015398 0.000000 13 H 3.396731 2.517020 0.000000 14 H 2.718785 2.526750 1.775461 0.000000 15 H 2.761250 3.086938 1.778822 1.778222 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 -1.801856 -0.972608 -0.405013 2 6 0 -0.541282 -0.663541 0.391958 3 6 0 0.726642 -0.441996 -0.460825 4 6 0 2.024824 -0.674854 0.306186 5 1 0 2.011555 -0.122438 1.249798 6 1 0 2.164726 -1.741459 0.518956 7 1 0 2.877032 -0.328865 -0.285768 8 1 0 0.688187 -1.053097 -1.372438 9 8 0 0.613549 0.921071 -0.873283 10 8 0 -0.447367 1.520646 0.000851 11 8 0 -0.600213 0.599103 1.061591 12 1 0 -0.369181 -1.399187 1.185260 13 1 0 -1.726069 -1.967839 -0.857013 14 1 0 -2.676160 -0.959314 0.253151 15 1 0 -1.947805 -0.236352 -1.199053 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7079020 2.6598104 2.1384863 Standard basis: 6-31G(d) (6D, 7F) There are 121 symmetry adapted cartesian basis functions of A symmetry. There are 121 symmetry adapted basis functions of A symmetry. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 341.2758066413 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= 121 RedAO= T EigKep= 2.73D-03 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 Initial guess from the checkpoint file: "/scratch/webmo-13362/508345/Gau-3766.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999979 -0.006023 -0.001056 -0.002262 Ang= -0.75 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -382.731868063 A.U. after 12 cycles NFock= 12 Conv=0.90D-08 -V/T= 2.0087 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 -0.000427879 -0.000856960 0.000030411 2 6 0.000370263 -0.000172422 -0.001049927 3 6 0.000666936 -0.004114890 -0.001267872 4 6 0.000856815 0.000438136 -0.000307889 5 1 -0.000306623 0.000298036 0.000176057 6 1 0.000056080 -0.000171965 -0.000126980 7 1 0.000169638 -0.000028818 0.000381145 8 1 0.000132984 0.000617880 0.000105736 9 8 0.000022924 0.001791586 0.002217433 10 8 0.004876432 0.003192709 -0.002735425 11 8 -0.006667387 -0.002307392 0.002588197 12 1 -0.000043921 0.001186195 0.000195141 13 1 0.000176216 -0.000029318 -0.000254156 14 1 0.000061457 0.000068736 0.000028893 15 1 0.000056066 0.000088486 0.000019235 ------------------------------------------------------------------- Cartesian Forces: Max 0.006667387 RMS 0.001704016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005752143 RMS 0.000831376 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= -1.05D-03 DEPred=-1.11D-03 R= 9.42D-01 TightC=F SS= 1.41D+00 RLast= 2.03D-01 DXNew= 8.4853D-01 6.0773D-01 Trust test= 9.42D-01 RLast= 2.03D-01 DXMaxT set to 6.08D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00352 0.00478 0.00579 0.01959 0.03696 Eigenvalues --- 0.04040 0.05098 0.05580 0.05668 0.05680 Eigenvalues --- 0.05771 0.06858 0.07686 0.08368 0.12571 Eigenvalues --- 0.15701 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16026 0.16438 0.17299 0.17957 0.24162 Eigenvalues --- 0.29016 0.29479 0.30492 0.33835 0.33905 Eigenvalues --- 0.33910 0.34016 0.34137 0.34209 0.34493 Eigenvalues --- 0.34543 0.35381 0.37500 0.41791 RFO step: Lambda=-4.36671060D-04 EMin= 3.52045388D-03 Quartic linear search produced a step of -0.05339. Iteration 1 RMS(Cart)= 0.02785011 RMS(Int)= 0.00060664 Iteration 2 RMS(Cart)= 0.00055169 RMS(Int)= 0.00020642 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00020642 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87818 0.00021 -0.00035 0.00167 0.00132 2.87950 R2 2.07055 0.00016 0.00002 0.00031 0.00034 2.07089 R3 2.06816 -0.00006 -0.00002 -0.00006 -0.00008 2.06808 R4 2.06480 0.00009 -0.00011 0.00057 0.00046 2.06526 R5 2.91775 0.00162 0.00022 0.00668 0.00673 2.92447 R6 2.70314 0.00177 0.00038 0.00279 0.00325 2.70639 R7 2.07020 -0.00072 0.00003 -0.00199 -0.00196 2.06823 R8 2.88318 -0.00005 0.00008 -0.00048 -0.00040 2.88278 R9 2.07523 -0.00030 0.00007 -0.00100 -0.00094 2.07429 R10 2.69964 0.00180 -0.00044 0.00618 0.00561 2.70525 R11 2.06642 0.00045 -0.00003 0.00124 0.00121 2.06763 R12 2.07224 0.00015 0.00002 0.00032 0.00034 2.07258 R13 2.06696 0.00031 0.00004 0.00066 0.00070 2.06767 R14 2.83405 0.00015 0.00458 -0.01622 -0.01157 2.82248 R15 2.67099 0.00575 0.00236 0.00551 0.00802 2.67901 A1 1.92083 0.00036 -0.00046 0.00384 0.00338 1.92421 A2 1.92202 -0.00004 0.00014 -0.00058 -0.00044 1.92158 A3 1.93273 -0.00017 0.00011 -0.00182 -0.00172 1.93101 A4 1.89059 -0.00004 0.00009 0.00041 0.00050 1.89109 A5 1.89811 -0.00012 -0.00006 -0.00062 -0.00069 1.89742 A6 1.89878 0.00002 0.00019 -0.00123 -0.00104 1.89774 A7 2.00399 -0.00043 -0.00011 0.00121 0.00111 2.00509 A8 1.97141 0.00020 0.00035 0.00152 0.00205 1.97346 A9 1.95269 0.00019 -0.00045 -0.00044 -0.00100 1.95169 A10 1.73730 0.00069 0.00075 0.00798 0.00835 1.74564 A11 1.94691 0.00008 0.00044 -0.00308 -0.00247 1.94444 A12 1.83405 -0.00070 -0.00091 -0.00711 -0.00795 1.82610 A13 1.98140 0.00017 0.00038 -0.00175 -0.00113 1.98027 A14 1.92825 0.00036 0.00019 0.00591 0.00620 1.93445 A15 1.80427 0.00008 0.00042 0.00336 0.00314 1.80742 A16 1.94141 -0.00009 -0.00017 -0.00016 -0.00048 1.94093 A17 1.93706 -0.00053 -0.00021 -0.00681 -0.00673 1.93033 A18 1.86347 0.00002 -0.00065 -0.00036 -0.00091 1.86256 A19 1.92451 -0.00016 -0.00008 -0.00069 -0.00077 1.92374 A20 1.93323 -0.00024 0.00011 -0.00192 -0.00181 1.93142 A21 1.92047 0.00047 -0.00021 0.00356 0.00335 1.92382 A22 1.90232 0.00016 0.00019 -0.00006 0.00013 1.90245 A23 1.89301 -0.00013 -0.00003 -0.00037 -0.00040 1.89261 A24 1.88944 -0.00010 0.00002 -0.00053 -0.00050 1.88894 A25 1.84333 0.00060 -0.00106 0.00648 0.00431 1.84764 A26 1.82685 -0.00012 0.00020 -0.00457 -0.00498 1.82187 A27 1.79234 -0.00133 -0.00092 -0.00578 -0.00701 1.78533 D1 1.21340 -0.00036 -0.00036 -0.00928 -0.00948 1.20392 D2 -3.09382 0.00037 0.00078 0.00280 0.00342 -3.09040 D3 -1.02849 -0.00026 -0.00046 -0.00560 -0.00607 -1.03456 D4 -2.98668 -0.00021 -0.00045 -0.00674 -0.00702 -2.99370 D5 -1.01071 0.00052 0.00069 0.00535 0.00588 -1.00483 D6 1.05462 -0.00011 -0.00055 -0.00305 -0.00361 1.05101 D7 -0.88583 -0.00033 -0.00005 -0.00983 -0.00971 -0.89555 D8 1.09013 0.00041 0.00109 0.00225 0.00319 1.09332 D9 -3.12772 -0.00022 -0.00015 -0.00615 -0.00630 -3.13403 D10 -2.74863 -0.00002 -0.00182 0.05248 0.05065 -2.69798 D11 -0.55384 0.00027 -0.00160 0.05567 0.05413 -0.49971 D12 1.43436 0.00049 -0.00205 0.05950 0.05738 1.49174 D13 1.42460 -0.00049 -0.00267 0.04498 0.04226 1.46686 D14 -2.66380 -0.00020 -0.00245 0.04817 0.04574 -2.61806 D15 -0.67560 0.00002 -0.00290 0.05200 0.04900 -0.62660 D16 -0.50384 -0.00006 -0.00216 0.05011 0.04797 -0.45587 D17 1.69094 0.00023 -0.00194 0.05331 0.05146 1.74240 D18 -2.60404 0.00044 -0.00239 0.05714 0.05471 -2.54933 D19 -1.28113 -0.00029 -0.00007 -0.01533 -0.01558 -1.29671 D20 0.85231 -0.00029 0.00043 -0.00835 -0.00818 0.84414 D21 2.86875 -0.00017 0.00090 -0.01090 -0.01023 2.85852 D22 -0.87345 0.00028 0.00003 0.00630 0.00654 -0.86692 D23 1.23379 0.00022 0.00028 0.00451 0.00501 1.23880 D24 -2.96088 0.00024 0.00024 0.00494 0.00539 -2.95549 D25 -3.06122 -0.00026 -0.00039 -0.00014 -0.00052 -3.06174 D26 -0.95399 -0.00031 -0.00014 -0.00192 -0.00204 -0.95603 D27 1.13453 -0.00029 -0.00017 -0.00150 -0.00166 1.13287 D28 1.14988 0.00012 0.00066 0.00486 0.00529 1.15517 D29 -3.02607 0.00007 0.00092 0.00308 0.00377 -3.02230 D30 -0.93755 0.00009 0.00088 0.00350 0.00415 -0.93340 D31 0.25031 -0.00100 0.00284 -0.07361 -0.07077 0.17954 D32 -1.87986 -0.00097 0.00224 -0.07000 -0.06781 -1.94767 D33 2.28483 -0.00056 0.00297 -0.06559 -0.06273 2.22210 D34 0.26823 0.00096 -0.00272 0.07140 0.06870 0.33693 D35 -0.71834 -0.00031 0.00173 -0.03756 -0.03565 -0.75399 Item Value Threshold Converged? Maximum Force 0.005752 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.088708 0.001800 NO RMS Displacement 0.027863 0.001200 NO Predicted change in Energy=-2.249851D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003542 -0.051784 0.012750 2 6 0 -0.006741 0.056267 1.532677 3 6 0 1.395088 0.058457 2.188291 4 6 0 1.392309 -0.441532 3.629526 5 1 0 0.615356 0.069807 4.205738 6 1 0 1.209319 -1.522375 3.663835 7 1 0 2.359695 -0.243059 4.100656 8 1 0 2.113644 -0.500878 1.575352 9 8 0 1.789279 1.433558 2.132976 10 8 0 0.570930 2.191090 1.717533 11 8 0 -0.504594 1.313337 2.004901 12 1 0 -0.661549 -0.690612 1.992291 13 1 0 0.335576 -1.047065 -0.296023 14 1 0 -1.013986 0.104385 -0.377493 15 1 0 0.661450 0.696773 -0.425255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523766 0.000000 3 C 2.588686 1.547565 0.000000 4 C 3.896328 2.569420 1.525502 0.000000 5 H 4.240161 2.744530 2.162915 1.094141 0.000000 6 H 4.118749 2.917661 2.170431 1.096760 1.783674 7 H 4.725722 3.504872 2.162989 1.094163 1.775287 8 H 2.669435 2.192775 1.097667 2.177953 3.080500 9 O 3.148938 2.341576 1.431555 2.431710 2.744860 10 O 2.875202 2.219312 2.334303 3.355754 3.270012 11 O 2.466430 1.432159 2.284107 3.052411 2.764840 12 H 2.181663 1.094462 2.197561 2.638354 2.666097 13 H 1.095867 2.163022 2.918315 4.110144 4.646669 14 H 1.094383 2.160002 3.519800 4.705792 4.864356 15 H 1.092887 2.165693 2.788600 4.274475 4.673468 6 7 8 9 10 6 H 0.000000 7 H 1.775057 0.000000 8 H 2.494599 2.550328 0.000000 9 O 3.378968 2.647298 2.039167 0.000000 10 O 4.240926 3.847602 3.105942 1.493594 0.000000 11 O 3.705512 3.875398 3.214197 2.300590 1.417668 12 H 2.643111 3.711257 2.812745 3.246298 3.146221 13 H 4.082869 4.906554 2.638539 3.763878 3.820399 14 H 4.890988 5.617496 3.736578 3.990921 3.354911 15 H 4.684595 4.924549 2.746936 2.891262 2.613947 11 12 13 14 15 11 O 0.000000 12 H 2.010126 0.000000 13 H 3.401711 2.521447 0.000000 14 H 2.719714 2.524303 1.775891 0.000000 15 H 2.765044 3.085400 1.778726 1.777721 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 -1.787247 -1.006487 -0.415058 2 6 0 -0.539498 -0.659779 0.387924 3 6 0 0.735222 -0.426313 -0.457971 4 6 0 2.028472 -0.689845 0.307021 5 1 0 2.012954 -0.166476 1.267743 6 1 0 2.159424 -1.763710 0.487435 7 1 0 2.887803 -0.332122 -0.268110 8 1 0 0.698521 -1.007998 -1.388115 9 8 0 0.642652 0.952736 -0.830802 10 8 0 -0.474961 1.520940 -0.019070 11 8 0 -0.633089 0.605681 1.051949 12 1 0 -0.359299 -1.380828 1.191332 13 1 0 -1.687361 -2.003103 -0.859697 14 1 0 -2.666124 -1.006635 0.237054 15 1 0 -1.944423 -0.279440 -1.215745 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6873666 2.6622770 2.1093085 Standard basis: 6-31G(d) (6D, 7F) There are 121 symmetry adapted cartesian basis functions of A symmetry. There are 121 symmetry adapted basis functions of A symmetry. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 340.6817747447 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= 121 RedAO= T EigKep= 2.66D-03 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 Initial guess from the checkpoint file: "/scratch/webmo-13362/508345/Gau-3766.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999979 -0.002235 0.004938 -0.003660 Ang= -0.75 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -382.732242633 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000258174 -0.000012624 0.000408980 2 6 0.000451062 0.000043123 -0.000517155 3 6 -0.000110902 -0.002595385 -0.001586508 4 6 0.000640687 0.000672012 -0.000100143 5 1 -0.000068991 0.000196371 0.000044130 6 1 0.000073729 -0.000023046 -0.000101952 7 1 -0.000001387 -0.000028164 0.000159104 8 1 -0.000494161 -0.000326663 -0.000315368 9 8 -0.000195277 0.002164162 0.002755195 10 8 0.003477581 0.001717973 -0.002325110 11 8 -0.003555277 -0.002071086 0.001411622 12 1 -0.000162475 0.000151124 0.000174388 13 1 0.000158797 0.000054963 0.000089972 14 1 0.000015215 -0.000003210 -0.000003493 15 1 0.000029572 0.000060449 -0.000093665 ------------------------------------------------------------------- Cartesian Forces: Max 0.003555277 RMS 0.001185073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003692990 RMS 0.000569163 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= -3.75D-04 DEPred=-2.25D-04 R= 1.66D+00 TightC=F SS= 1.41D+00 RLast= 2.10D-01 DXNew= 1.0221D+00 6.3041D-01 Trust test= 1.66D+00 RLast= 2.10D-01 DXMaxT set to 6.30D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00126 0.00353 0.00483 0.02140 0.03721 Eigenvalues --- 0.04350 0.04856 0.05596 0.05663 0.05692 Eigenvalues --- 0.05761 0.06864 0.07848 0.08406 0.12562 Eigenvalues --- 0.15871 0.15997 0.16000 0.16000 0.16006 Eigenvalues --- 0.16117 0.16467 0.17784 0.17999 0.24065 Eigenvalues --- 0.29292 0.29894 0.30141 0.32626 0.33898 Eigenvalues --- 0.33908 0.33958 0.34124 0.34161 0.34491 Eigenvalues --- 0.34560 0.35068 0.39401 0.40546 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-1.12742963D-03. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 Iteration 1 RMS(Cart)= 0.09325190 RMS(Int)= 0.02092306 Iteration 2 RMS(Cart)= 0.01813651 RMS(Int)= 0.00456834 Iteration 3 RMS(Cart)= 0.00062067 RMS(Int)= 0.00450481 Iteration 4 RMS(Cart)= 0.00000270 RMS(Int)= 0.00450481 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00450481 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87950 -0.00041 0.00264 -0.00280 -0.00016 2.87934 R2 2.07089 -0.00003 0.00068 -0.00076 -0.00008 2.07081 R3 2.06808 -0.00001 -0.00016 0.00023 0.00007 2.06815 R4 2.06526 0.00010 0.00091 0.00127 0.00218 2.06743 R5 2.92447 0.00015 0.01346 0.00460 0.01517 2.93964 R6 2.70639 0.00032 0.00650 -0.00253 0.00619 2.71258 R7 2.06823 0.00007 -0.00392 0.00121 -0.00271 2.06552 R8 2.88278 -0.00027 -0.00081 -0.00377 -0.00458 2.87820 R9 2.07429 0.00002 -0.00187 0.00017 -0.00170 2.07259 R10 2.70525 0.00181 0.01121 0.01592 0.02406 2.72930 R11 2.06763 0.00016 0.00242 0.00082 0.00324 2.07087 R12 2.07258 0.00001 0.00068 -0.00034 0.00034 2.07292 R13 2.06767 0.00006 0.00141 -0.00013 0.00128 2.06895 R14 2.82248 -0.00023 -0.02313 -0.03746 -0.05908 2.76341 R15 2.67901 0.00369 0.01603 0.00733 0.02583 2.70483 A1 1.92421 -0.00015 0.00675 -0.00177 0.00498 1.92919 A2 1.92158 0.00004 -0.00088 0.00079 -0.00010 1.92147 A3 1.93101 0.00009 -0.00343 0.00102 -0.00242 1.92860 A4 1.89109 0.00009 0.00099 0.00177 0.00275 1.89384 A5 1.89742 -0.00002 -0.00137 -0.00077 -0.00213 1.89529 A6 1.89774 -0.00004 -0.00208 -0.00104 -0.00313 1.89461 A7 2.00509 -0.00025 0.00221 -0.00107 0.00137 2.00646 A8 1.97346 0.00002 0.00410 -0.00807 0.00042 1.97388 A9 1.95169 0.00015 -0.00200 0.00153 -0.00253 1.94916 A10 1.74564 0.00034 0.01669 0.00791 0.01690 1.76254 A11 1.94444 0.00003 -0.00494 -0.00432 -0.00565 1.93879 A12 1.82610 -0.00028 -0.01590 0.00481 -0.00991 1.81619 A13 1.98027 0.00032 -0.00226 -0.00230 0.00089 1.98116 A14 1.93445 -0.00025 0.01240 -0.00535 0.00838 1.94283 A15 1.80742 0.00041 0.00629 0.01034 0.00312 1.81054 A16 1.94093 0.00013 -0.00097 0.00128 -0.00251 1.93842 A17 1.93033 -0.00101 -0.01345 -0.02866 -0.03586 1.89446 A18 1.86256 0.00040 -0.00182 0.02653 0.02684 1.88940 A19 1.92374 -0.00013 -0.00154 -0.00171 -0.00327 1.92048 A20 1.93142 -0.00015 -0.00362 -0.00323 -0.00685 1.92456 A21 1.92382 0.00024 0.00670 0.00503 0.01174 1.93556 A22 1.90245 0.00015 0.00026 0.00191 0.00215 1.90460 A23 1.89261 -0.00007 -0.00079 -0.00125 -0.00204 1.89058 A24 1.88894 -0.00004 -0.00100 -0.00071 -0.00169 1.88725 A25 1.84764 -0.00011 0.00861 -0.00298 -0.01871 1.82892 A26 1.82187 -0.00021 -0.00997 -0.01430 -0.03865 1.78322 A27 1.78533 -0.00047 -0.01402 -0.01788 -0.03903 1.74630 D1 1.20392 -0.00019 -0.01896 -0.02280 -0.03844 1.16548 D2 -3.09040 0.00010 0.00684 -0.01892 -0.01530 -3.10570 D3 -1.03456 -0.00014 -0.01213 -0.01717 -0.02941 -1.06397 D4 -2.99370 -0.00015 -0.01404 -0.02122 -0.03194 -3.02564 D5 -1.00483 0.00014 0.01176 -0.01735 -0.00880 -1.01363 D6 1.05101 -0.00010 -0.00722 -0.01559 -0.02291 1.02810 D7 -0.89555 -0.00012 -0.01943 -0.02134 -0.03745 -0.93299 D8 1.09332 0.00016 0.00637 -0.01747 -0.01431 1.07901 D9 -3.13403 -0.00007 -0.01260 -0.01571 -0.02842 3.12074 D10 -2.69798 -0.00038 0.10129 0.07212 0.17321 -2.52477 D11 -0.49971 -0.00016 0.10826 0.06770 0.17739 -0.32232 D12 1.49174 0.00041 0.11476 0.10143 0.21404 1.70578 D13 1.46686 -0.00050 0.08452 0.07723 0.16084 1.62770 D14 -2.61806 -0.00028 0.09149 0.07281 0.16502 -2.45303 D15 -0.62660 0.00029 0.09799 0.10654 0.20167 -0.42493 D16 -0.45587 -0.00036 0.09595 0.06943 0.16577 -0.29010 D17 1.74240 -0.00015 0.10291 0.06501 0.16996 1.91236 D18 -2.54933 0.00043 0.10942 0.09875 0.20660 -2.34273 D19 -1.29671 -0.00015 -0.03116 -0.00349 -0.03871 -1.33543 D20 0.84414 -0.00023 -0.01636 -0.00376 -0.02624 0.81789 D21 2.85852 -0.00016 -0.02047 -0.00394 -0.02933 2.82919 D22 -0.86692 -0.00002 0.01307 -0.00251 0.01480 -0.85212 D23 1.23880 -0.00001 0.01002 -0.00335 0.01093 1.24972 D24 -2.95549 -0.00000 0.01078 -0.00307 0.01195 -2.94354 D25 -3.06174 -0.00004 -0.00104 0.00546 0.00483 -3.05691 D26 -0.95603 -0.00003 -0.00409 0.00463 0.00096 -0.95507 D27 1.13287 -0.00002 -0.00333 0.00491 0.00199 1.13486 D28 1.15517 0.00003 0.01059 -0.00998 -0.00406 1.15111 D29 -3.02230 0.00004 0.00753 -0.01082 -0.00793 -3.03023 D30 -0.93340 0.00005 0.00830 -0.01054 -0.00690 -0.94030 D31 0.17954 -0.00101 -0.14154 -0.16710 -0.30661 -0.12706 D32 -1.94767 -0.00111 -0.13561 -0.15566 -0.29141 -2.23908 D33 2.22210 -0.00093 -0.12546 -0.15712 -0.28377 1.93833 D34 0.33693 0.00081 0.13740 0.17295 0.30705 0.64398 D35 -0.75399 -0.00041 -0.07130 -0.10461 -0.17178 -0.92577 Item Value Threshold Converged? Maximum Force 0.003693 0.000450 NO RMS Force 0.000569 0.000300 NO Maximum Displacement 0.354590 0.001800 NO RMS Displacement 0.100124 0.001200 NO Predicted change in Energy=-7.099917D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013962 -0.102041 0.034478 2 6 0 -0.015580 0.120119 1.541877 3 6 0 1.390397 0.116340 2.207517 4 6 0 1.401194 -0.497824 3.601237 5 1 0 0.593897 -0.069975 4.206313 6 1 0 1.266173 -1.584624 3.538659 7 1 0 2.351919 -0.301191 4.107334 8 1 0 2.136480 -0.360961 1.560643 9 8 0 1.720064 1.517943 2.320617 10 8 0 0.655229 2.211448 1.597020 11 8 0 -0.493252 1.420179 1.918901 12 1 0 -0.693500 -0.569787 2.050957 13 1 0 0.322648 -1.117234 -0.204079 14 1 0 -1.023365 0.032512 -0.366469 15 1 0 0.653894 0.611467 -0.457250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523683 0.000000 3 C 2.596539 1.555591 0.000000 4 C 3.857601 2.574892 1.523079 0.000000 5 H 4.216009 2.739858 2.159702 1.095856 0.000000 6 H 4.014485 2.921674 2.163481 1.096941 1.786582 7 H 4.714363 3.516266 2.169830 1.094841 1.775922 8 H 2.649646 2.205256 1.096769 2.173338 3.076329 9 O 3.295091 2.360680 1.444286 2.409353 2.710274 10 O 2.870817 2.196972 2.302750 3.451594 3.466563 11 O 2.469398 1.435436 2.308989 3.177722 2.938487 12 H 2.178703 1.093027 2.199525 2.606970 2.559836 13 H 1.095825 2.166518 2.911630 4.003419 4.541132 14 H 1.094420 2.159881 3.529685 4.680004 4.851430 15 H 1.094039 2.164746 2.808659 4.273207 4.713468 6 7 8 9 10 6 H 0.000000 7 H 1.774664 0.000000 8 H 2.483411 2.556486 0.000000 9 O 3.363861 2.626947 2.069116 0.000000 10 O 4.307363 3.936215 2.968622 1.462332 0.000000 11 O 3.840317 3.980874 3.196295 2.251600 1.431336 12 H 2.661479 3.684482 2.879723 3.202596 3.124163 13 H 3.888031 4.834475 2.641246 3.907815 3.799301 14 H 4.806989 5.614162 3.721989 4.117443 3.379457 15 H 4.600542 4.954963 2.686182 3.110459 2.603837 11 12 13 14 15 11 O 0.000000 12 H 2.004371 0.000000 13 H 3.407522 2.533267 0.000000 14 H 2.725721 2.513071 1.777649 0.000000 15 H 2.759720 3.082520 1.778265 1.776690 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 -1.736619 -1.105643 -0.429918 2 6 0 -0.534007 -0.643422 0.383521 3 6 0 0.753282 -0.369329 -0.445711 4 6 0 2.037019 -0.743097 0.283731 5 1 0 2.029545 -0.323238 1.295938 6 1 0 2.133901 -1.833872 0.347797 7 1 0 2.913656 -0.353594 -0.243973 8 1 0 0.704109 -0.851795 -1.429433 9 8 0 0.736507 1.061432 -0.642186 10 8 0 -0.559551 1.494551 -0.121555 11 8 0 -0.733957 0.633340 1.008321 12 1 0 -0.327750 -1.318173 1.218313 13 1 0 -1.553262 -2.097962 -0.857137 14 1 0 -2.623701 -1.160814 0.208673 15 1 0 -1.938532 -0.406174 -1.246555 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6762087 2.6913444 2.0278845 Standard basis: 6-31G(d) (6D, 7F) There are 121 symmetry adapted cartesian basis functions of A symmetry. There are 121 symmetry adapted basis functions of A symmetry. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 340.0291265933 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= 121 RedAO= T EigKep= 2.36D-03 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 Initial guess from the checkpoint file: "/scratch/webmo-13362/508345/Gau-3766.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999826 -0.006671 0.013815 -0.010630 Ang= -2.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -382.733418278 A.U. after 13 cycles NFock= 13 Conv=0.97D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031556 0.001637021 0.000341642 2 6 -0.000846389 0.000162447 0.002777460 3 6 0.000883401 0.000256055 -0.000680503 4 6 0.000079213 0.000585508 0.000724441 5 1 0.000678135 -0.000256254 -0.000341690 6 1 0.000049505 0.000340595 0.000232792 7 1 -0.000077929 -0.000020561 -0.000436986 8 1 -0.000844456 -0.000648620 -0.001659623 9 8 0.000342853 -0.000981500 0.002265449 10 8 0.000237127 0.002335926 0.001458000 11 8 0.000203250 -0.000918156 -0.005333321 12 1 -0.000459821 -0.001573618 0.000236477 13 1 0.000073515 -0.000100889 0.000372846 14 1 -0.000065294 -0.000415478 -0.000031668 15 1 -0.000284668 -0.000402477 0.000074684 ------------------------------------------------------------------- Cartesian Forces: Max 0.005333321 RMS 0.001200399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002330218 RMS 0.000801656 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -1.18D-03 DEPred=-7.10D-04 R= 1.66D+00 TightC=F SS= 1.41D+00 RLast= 8.40D-01 DXNew= 1.0602D+00 2.5186D+00 Trust test= 1.66D+00 RLast= 8.40D-01 DXMaxT set to 1.06D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00064 0.00355 0.00486 0.03104 0.03786 Eigenvalues --- 0.04310 0.04941 0.05603 0.05645 0.05688 Eigenvalues --- 0.05744 0.06921 0.08366 0.09119 0.12549 Eigenvalues --- 0.15926 0.15993 0.16000 0.16001 0.16006 Eigenvalues --- 0.16128 0.16812 0.17562 0.17773 0.24235 Eigenvalues --- 0.29297 0.29664 0.30104 0.32604 0.33901 Eigenvalues --- 0.33921 0.33955 0.34139 0.34171 0.34493 Eigenvalues --- 0.34576 0.35512 0.39152 0.41906 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-1.11246399D-03. DidBck=T Rises=F RFO-DIIS coefs: 0.69403 2.30597 -2.00000 Iteration 1 RMS(Cart)= 0.07361776 RMS(Int)= 0.00648941 Iteration 2 RMS(Cart)= 0.00446976 RMS(Int)= 0.00457203 Iteration 3 RMS(Cart)= 0.00001563 RMS(Int)= 0.00457200 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00457200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87934 -0.00085 0.00269 -0.00378 -0.00109 2.87825 R2 2.07081 0.00003 0.00070 -0.00038 0.00032 2.07113 R3 2.06815 0.00002 -0.00018 0.00007 -0.00011 2.06805 R4 2.06743 -0.00047 0.00024 0.00056 0.00080 2.06824 R5 2.93964 0.00014 0.00882 0.00110 0.00652 2.94616 R6 2.71258 -0.00099 0.00461 -0.00043 0.00640 2.71898 R7 2.06552 0.00139 -0.00309 0.00361 0.00051 2.06604 R8 2.87820 -0.00009 0.00060 -0.00308 -0.00248 2.87572 R9 2.07259 0.00069 -0.00135 0.00132 -0.00003 2.07256 R10 2.72930 0.00029 0.00385 0.01187 0.01225 2.74156 R11 2.07087 -0.00079 0.00143 -0.00026 0.00116 2.07203 R12 2.07292 -0.00036 0.00057 -0.00085 -0.00028 2.07264 R13 2.06895 -0.00027 0.00102 -0.00046 0.00056 2.06951 R14 2.76341 0.00143 -0.00506 -0.02919 -0.03222 2.73119 R15 2.70483 0.00080 0.00813 0.01594 0.02699 2.73183 A1 1.92919 -0.00073 0.00523 -0.00474 0.00048 1.92967 A2 1.92147 0.00021 -0.00085 0.00170 0.00084 1.92231 A3 1.92860 0.00038 -0.00269 0.00312 0.00042 1.92902 A4 1.89384 0.00006 0.00015 0.00070 0.00083 1.89468 A5 1.89529 0.00011 -0.00072 -0.00115 -0.00186 1.89343 A6 1.89461 -0.00002 -0.00113 0.00038 -0.00077 1.89384 A7 2.00646 -0.00081 0.00179 -0.00603 -0.00343 2.00304 A8 1.97388 -0.00087 0.00398 -0.01066 -0.00168 1.97220 A9 1.94916 -0.00018 -0.00122 -0.00234 -0.00582 1.94335 A10 1.76254 0.00067 0.01152 0.00904 0.01177 1.77431 A11 1.93879 0.00064 -0.00321 -0.00079 -0.00056 1.93823 A12 1.81619 0.00077 -0.01286 0.01344 0.00170 1.81789 A13 1.98116 0.00154 -0.00253 0.00688 0.01025 1.99141 A14 1.94283 -0.00147 0.00983 -0.01439 -0.00336 1.93947 A15 1.81054 0.00049 0.00533 0.00270 -0.00593 1.80461 A16 1.93842 0.00032 -0.00020 0.00290 -0.00030 1.93812 A17 1.89446 -0.00188 -0.00248 -0.02927 -0.02495 1.86952 A18 1.88940 0.00099 -0.01003 0.03217 0.02422 1.91362 A19 1.92048 0.00015 -0.00054 -0.00084 -0.00139 1.91908 A20 1.92456 0.00038 -0.00152 -0.00074 -0.00226 1.92230 A21 1.93556 -0.00057 0.00311 0.00179 0.00490 1.94047 A22 1.90460 -0.00013 -0.00040 0.00196 0.00154 1.90613 A23 1.89058 0.00014 -0.00017 -0.00115 -0.00132 1.88926 A24 1.88725 0.00001 -0.00048 -0.00100 -0.00147 1.88578 A25 1.82892 0.00015 0.01434 -0.01534 -0.02519 1.80373 A26 1.78322 0.00002 0.00186 -0.02316 -0.03368 1.74954 A27 1.74630 0.00152 -0.00208 -0.00200 -0.01089 1.73541 D1 1.16548 0.00009 -0.00720 -0.02874 -0.03243 1.13305 D2 -3.10570 -0.00022 0.01152 -0.02878 -0.02069 -3.12639 D3 -1.06397 0.00005 -0.00313 -0.02033 -0.02357 -1.08754 D4 -3.02564 -0.00017 -0.00427 -0.02980 -0.03055 -3.05618 D5 -1.01363 -0.00048 0.01445 -0.02983 -0.01880 -1.03244 D6 1.02810 -0.00020 -0.00021 -0.02139 -0.02169 1.00641 D7 -0.93299 0.00018 -0.00797 -0.02625 -0.03069 -0.96369 D8 1.07901 -0.00013 0.01075 -0.02629 -0.01895 1.06006 D9 3.12074 0.00015 -0.00391 -0.01784 -0.02183 3.09890 D10 -2.52477 -0.00056 0.04830 0.08325 0.13137 -2.39340 D11 -0.32232 -0.00011 0.05398 0.08083 0.13643 -0.18589 D12 1.70578 0.00063 0.04927 0.11327 0.15989 1.86567 D13 1.62770 0.00048 0.03531 0.09333 0.12731 1.75500 D14 -2.45303 0.00092 0.04100 0.09091 0.13236 -2.32067 D15 -0.42493 0.00166 0.03629 0.12335 0.15582 -0.26911 D16 -0.29010 -0.00093 0.04523 0.07413 0.11990 -0.17020 D17 1.91236 -0.00049 0.05091 0.07170 0.12496 2.03731 D18 -2.34273 0.00025 0.04620 0.10415 0.14842 -2.19431 D19 -1.33543 -0.00116 -0.01931 -0.04060 -0.06386 -1.39929 D20 0.81789 -0.00215 -0.00833 -0.04755 -0.06131 0.75658 D21 2.82919 -0.00096 -0.01149 -0.04061 -0.05695 2.77224 D22 -0.85212 -0.00042 0.00855 -0.01191 0.00103 -0.85109 D23 1.24972 -0.00023 0.00668 -0.01049 0.00060 1.25033 D24 -2.94354 -0.00033 0.00713 -0.01107 0.00045 -2.94309 D25 -3.05691 0.00009 -0.00252 -0.00034 -0.00240 -3.05930 D26 -0.95507 0.00028 -0.00438 0.00108 -0.00282 -0.95789 D27 1.13486 0.00018 -0.00393 0.00049 -0.00298 1.13188 D28 1.15111 -0.00013 0.01183 -0.02322 -0.01627 1.13484 D29 -3.03023 0.00005 0.00996 -0.02180 -0.01670 -3.04693 D30 -0.94030 -0.00004 0.01041 -0.02239 -0.01686 -0.95716 D31 -0.12706 -0.00036 -0.04772 -0.15554 -0.19989 -0.32695 D32 -2.23908 -0.00149 -0.04645 -0.15074 -0.19679 -2.43587 D33 1.93833 -0.00135 -0.03864 -0.15602 -0.19570 1.74263 D34 0.64398 -0.00157 0.04345 0.13082 0.16953 0.81351 D35 -0.92577 0.00233 -0.01874 -0.05212 -0.06541 -0.99118 Item Value Threshold Converged? Maximum Force 0.002330 0.000450 NO RMS Force 0.000802 0.000300 NO Maximum Displacement 0.252318 0.001800 NO RMS Displacement 0.073576 0.001200 NO Predicted change in Energy=-6.797282D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018386 -0.142190 0.052911 2 6 0 -0.026622 0.167986 1.544076 3 6 0 1.377803 0.158386 2.220909 4 6 0 1.410085 -0.534539 3.575376 5 1 0 0.590862 -0.165786 4.203982 6 1 0 1.306837 -1.618932 3.447358 7 1 0 2.354512 -0.342714 4.095555 8 1 0 2.138014 -0.256530 1.548010 9 8 0 1.648142 1.564535 2.454138 10 8 0 0.731986 2.233424 1.558546 11 8 0 -0.482256 1.500607 1.838570 12 1 0 -0.725846 -0.478488 2.081162 13 1 0 0.319658 -1.169508 -0.124711 14 1 0 -1.025366 -0.030453 -0.360776 15 1 0 0.652814 0.540572 -0.477349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523105 0.000000 3 C 2.596132 1.559040 0.000000 4 C 3.821285 2.585314 1.521765 0.000000 5 H 4.195608 2.750962 2.157995 1.096472 0.000000 6 H 3.931825 2.931496 2.160573 1.096793 1.787940 7 H 4.691889 3.527132 2.172409 1.095137 1.775816 8 H 2.626491 2.205873 1.096753 2.171953 3.075077 9 O 3.384688 2.362921 1.450769 2.391643 2.678396 10 O 2.910934 2.200393 2.271912 3.491281 3.574137 11 O 2.470331 1.438822 2.325416 3.277083 3.086037 12 H 2.174257 1.093299 2.202380 2.607301 2.517512 13 H 1.095995 2.166483 2.895670 3.909330 4.451808 14 H 1.094363 2.159937 3.532135 4.656051 4.844329 15 H 1.094463 2.164858 2.819977 4.260740 4.734727 6 7 8 9 10 6 H 0.000000 7 H 1.773841 0.000000 8 H 2.480830 2.558180 0.000000 9 O 3.352228 2.613581 2.092204 0.000000 10 O 4.328823 3.963015 2.859528 1.445282 0.000000 11 O 3.939616 4.066825 3.168244 2.218469 1.445620 12 H 2.701648 3.683045 2.921508 3.154183 3.122958 13 H 3.733120 4.757611 2.633998 3.986267 3.818811 14 H 4.739654 5.601782 3.701560 4.197067 3.449236 15 H 4.527088 4.958571 2.635009 3.260796 2.648941 11 12 13 14 15 11 O 0.000000 12 H 2.008732 0.000000 13 H 3.409847 2.537018 0.000000 14 H 2.734271 2.500702 1.778275 0.000000 15 H 2.752005 3.079799 1.777560 1.776498 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 -1.708183 -1.169589 -0.421239 2 6 0 -0.544063 -0.619501 0.392441 3 6 0 0.753281 -0.344324 -0.427183 4 6 0 2.032214 -0.793469 0.264458 5 1 0 2.046430 -0.428716 1.298385 6 1 0 2.095594 -1.888426 0.267094 7 1 0 2.917548 -0.403613 -0.248885 8 1 0 0.681039 -0.768835 -1.435865 9 8 0 0.798165 1.103416 -0.509435 10 8 0 -0.559822 1.496872 -0.209598 11 8 0 -0.813876 0.677464 0.953950 12 1 0 -0.333548 -1.248599 1.261476 13 1 0 -1.466278 -2.162835 -0.816398 14 1 0 -2.600801 -1.252406 0.206460 15 1 0 -1.935217 -0.507286 -1.262465 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6441341 2.7238018 1.9738039 Standard basis: 6-31G(d) (6D, 7F) There are 121 symmetry adapted cartesian basis functions of A symmetry. There are 121 symmetry adapted basis functions of A symmetry. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 339.4692285502 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= 121 RedAO= T EigKep= 2.28D-03 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 Initial guess from the checkpoint file: "/scratch/webmo-13362/508345/Gau-3766.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999952 0.002637 0.009377 -0.000997 Ang= 1.12 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -382.733812588 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000049675 0.002049287 0.000124017 2 6 -0.001993615 0.001611556 0.003530643 3 6 0.001238554 0.002928134 0.003838466 4 6 -0.000481790 -0.000321963 0.000858833 5 1 0.000979921 -0.000645196 -0.000506786 6 1 -0.000141036 0.000408730 0.000517405 7 1 -0.000005052 0.000038659 -0.000854601 8 1 -0.000289486 0.000974586 -0.001871203 9 8 0.003282338 -0.004766759 -0.002322199 10 8 -0.002914274 0.001371386 0.005499358 11 8 0.001179748 -0.001312565 -0.009889977 12 1 -0.000616224 -0.001256642 0.000619652 13 1 -0.000011364 -0.000218249 0.000260637 14 1 -0.000047745 -0.000562461 -0.000085785 15 1 -0.000229650 -0.000298502 0.000281540 ------------------------------------------------------------------- Cartesian Forces: Max 0.009889977 RMS 0.002309216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004470829 RMS 0.001266902 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= -3.94D-04 DEPred=-6.80D-04 R= 5.80D-01 TightC=F SS= 1.41D+00 RLast= 5.87D-01 DXNew= 1.7831D+00 1.7607D+00 Trust test= 5.80D-01 RLast= 5.87D-01 DXMaxT set to 1.76D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00214 0.00357 0.00493 0.03638 0.03809 Eigenvalues --- 0.04404 0.05289 0.05589 0.05662 0.05686 Eigenvalues --- 0.05761 0.06759 0.08376 0.08749 0.12423 Eigenvalues --- 0.15937 0.15974 0.16000 0.16004 0.16010 Eigenvalues --- 0.16081 0.16181 0.17391 0.17905 0.24311 Eigenvalues --- 0.29330 0.30096 0.30240 0.32560 0.33901 Eigenvalues --- 0.33916 0.33957 0.34139 0.34185 0.34492 Eigenvalues --- 0.34569 0.35202 0.39589 0.42576 RFO step: Lambda=-1.11049493D-03 EMin= 2.13517708D-03 Quartic linear search produced a step of -0.17029. Iteration 1 RMS(Cart)= 0.03025523 RMS(Int)= 0.00067908 Iteration 2 RMS(Cart)= 0.00064610 RMS(Int)= 0.00018673 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00018673 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87825 -0.00077 0.00019 -0.00218 -0.00199 2.87626 R2 2.07113 0.00016 -0.00005 0.00064 0.00058 2.07171 R3 2.06805 0.00002 0.00002 -0.00019 -0.00018 2.06787 R4 2.06824 -0.00046 -0.00014 -0.00017 -0.00031 2.06793 R5 2.94616 0.00198 -0.00111 0.00243 0.00138 2.94754 R6 2.71898 -0.00282 -0.00109 -0.00065 -0.00206 2.71692 R7 2.06604 0.00144 -0.00009 0.00323 0.00314 2.06918 R8 2.87572 0.00026 0.00042 -0.00010 0.00032 2.87604 R9 2.07256 0.00058 0.00000 0.00108 0.00108 2.07365 R10 2.74156 -0.00315 -0.00209 -0.00141 -0.00317 2.73839 R11 2.07203 -0.00124 -0.00020 -0.00146 -0.00166 2.07037 R12 2.07264 -0.00045 0.00005 -0.00091 -0.00087 2.07177 R13 2.06951 -0.00040 -0.00010 -0.00042 -0.00052 2.06899 R14 2.73119 0.00189 0.00549 -0.00463 0.00090 2.73209 R15 2.73183 -0.00126 -0.00460 0.01933 0.01462 2.74644 A1 1.92967 -0.00055 -0.00008 -0.00303 -0.00311 1.92656 A2 1.92231 0.00039 -0.00014 0.00246 0.00231 1.92462 A3 1.92902 0.00002 -0.00007 0.00118 0.00111 1.93012 A4 1.89468 -0.00013 -0.00014 -0.00113 -0.00127 1.89341 A5 1.89343 0.00020 0.00032 -0.00101 -0.00069 1.89274 A6 1.89384 0.00007 0.00013 0.00153 0.00165 1.89549 A7 2.00304 -0.00184 0.00058 -0.00905 -0.00836 1.99468 A8 1.97220 -0.00158 0.00029 -0.00946 -0.00927 1.96293 A9 1.94335 0.00027 0.00099 -0.00372 -0.00273 1.94061 A10 1.77431 0.00178 -0.00200 0.01601 0.01398 1.78829 A11 1.93823 0.00102 0.00010 0.00201 0.00196 1.94019 A12 1.81789 0.00066 -0.00029 0.00712 0.00687 1.82476 A13 1.99141 0.00203 -0.00174 0.01529 0.01345 2.00486 A14 1.93947 -0.00194 0.00057 -0.01814 -0.01766 1.92181 A15 1.80461 0.00015 0.00101 0.00469 0.00614 1.81074 A16 1.93812 0.00041 0.00005 0.00337 0.00355 1.94167 A17 1.86952 -0.00068 0.00425 -0.00920 -0.00535 1.86416 A18 1.91362 -0.00001 -0.00412 0.00422 0.00011 1.91373 A19 1.91908 0.00054 0.00024 0.00187 0.00211 1.92119 A20 1.92230 0.00074 0.00039 0.00265 0.00303 1.92533 A21 1.94047 -0.00120 -0.00084 -0.00354 -0.00437 1.93610 A22 1.90613 -0.00050 -0.00026 -0.00038 -0.00065 1.90548 A23 1.88926 0.00031 0.00022 0.00035 0.00058 1.88984 A24 1.88578 0.00009 0.00025 -0.00101 -0.00076 1.88502 A25 1.80373 0.00028 0.00429 0.00090 0.00630 1.81003 A26 1.74954 0.00259 0.00573 0.00511 0.01108 1.76063 A27 1.73541 0.00072 0.00185 0.01927 0.02055 1.75596 D1 1.13305 0.00004 0.00552 -0.02735 -0.02184 1.11121 D2 -3.12639 -0.00006 0.00352 -0.01960 -0.01608 3.14072 D3 -1.08754 -0.00006 0.00401 -0.01926 -0.01523 -1.10277 D4 -3.05618 -0.00022 0.00520 -0.02911 -0.02393 -3.08011 D5 -1.03244 -0.00032 0.00320 -0.02137 -0.01817 -1.05060 D6 1.00641 -0.00033 0.00369 -0.02102 -0.01732 0.98909 D7 -0.96369 0.00014 0.00523 -0.02488 -0.01967 -0.98336 D8 1.06006 0.00004 0.00323 -0.01714 -0.01391 1.04615 D9 3.09890 0.00003 0.00372 -0.01679 -0.01306 3.08585 D10 -2.39340 -0.00023 -0.02237 0.07296 0.05064 -2.34277 D11 -0.18589 0.00035 -0.02323 0.07468 0.05138 -0.13451 D12 1.86567 -0.00048 -0.02723 0.07372 0.04663 1.91230 D13 1.75500 0.00149 -0.02168 0.07857 0.05707 1.81208 D14 -2.32067 0.00206 -0.02254 0.08029 0.05782 -2.26285 D15 -0.26911 0.00123 -0.02653 0.07933 0.05307 -0.21605 D16 -0.17020 -0.00050 -0.02042 0.06200 0.04163 -0.12857 D17 2.03731 0.00008 -0.02128 0.06372 0.04238 2.07969 D18 -2.19431 -0.00075 -0.02527 0.06276 0.03763 -2.15669 D19 -1.39929 -0.00161 0.01087 -0.06818 -0.05717 -1.45645 D20 0.75658 -0.00351 0.01044 -0.07378 -0.06320 0.69338 D21 2.77224 -0.00150 0.00970 -0.06306 -0.05316 2.71908 D22 -0.85109 -0.00068 -0.00018 -0.02356 -0.02386 -0.87495 D23 1.25033 -0.00048 -0.00010 -0.02116 -0.02138 1.22894 D24 -2.94309 -0.00065 -0.00008 -0.02296 -0.02316 -2.96626 D25 -3.05930 -0.00002 0.00041 -0.01406 -0.01367 -3.07298 D26 -0.95789 0.00017 0.00048 -0.01166 -0.01119 -0.96908 D27 1.13188 0.00000 0.00051 -0.01346 -0.01297 1.11891 D28 1.13484 0.00017 0.00277 -0.01543 -0.01252 1.12232 D29 -3.04693 0.00037 0.00284 -0.01303 -0.01004 -3.05697 D30 -0.95716 0.00019 0.00287 -0.01483 -0.01182 -0.96898 D31 -0.32695 0.00161 0.03404 -0.05892 -0.02487 -0.35181 D32 -2.43587 -0.00047 0.03351 -0.07450 -0.04086 -2.47673 D33 1.74263 -0.00056 0.03333 -0.07547 -0.04201 1.70062 D34 0.81351 -0.00327 -0.02887 0.01211 -0.01661 0.79690 D35 -0.99118 0.00447 0.01114 0.04087 0.05197 -0.93921 Item Value Threshold Converged? Maximum Force 0.004471 0.000450 NO RMS Force 0.001267 0.000300 NO Maximum Displacement 0.097532 0.001800 NO RMS Displacement 0.030197 0.001200 NO Predicted change in Energy=-5.869344D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013707 -0.158386 0.060281 2 6 0 -0.037107 0.186625 1.542530 3 6 0 1.364452 0.171861 2.226857 4 6 0 1.414858 -0.547731 3.566981 5 1 0 0.610802 -0.187114 4.217961 6 1 0 1.303965 -1.628879 3.422855 7 1 0 2.370492 -0.369756 4.070782 8 1 0 2.118267 -0.223685 1.534447 9 8 0 1.632932 1.570943 2.492110 10 8 0 0.748362 2.267473 1.585139 11 8 0 -0.487564 1.529909 1.786958 12 1 0 -0.748448 -0.445014 2.084716 13 1 0 0.334899 -1.187325 -0.086816 14 1 0 -1.017474 -0.067884 -0.365967 15 1 0 0.657506 0.515331 -0.481077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522052 0.000000 3 C 2.588906 1.559772 0.000000 4 C 3.806485 2.597284 1.521935 0.000000 5 H 4.204419 2.778021 2.159015 1.095593 0.000000 6 H 3.899424 2.937712 2.162576 1.096335 1.786436 7 H 4.670461 3.535273 2.169223 1.094864 1.775255 8 H 2.592825 2.194095 1.097326 2.175082 3.078154 9 O 3.408195 2.367925 1.449093 2.385724 2.667222 10 O 2.964917 2.224569 2.276611 3.506749 3.602176 11 O 2.460954 1.437731 2.338326 3.332308 3.172436 12 H 2.172634 1.094962 2.205694 2.624415 2.542598 13 H 1.096302 2.163538 2.874100 3.863370 4.428053 14 H 1.094270 2.160615 3.528992 4.649148 4.865994 15 H 1.094300 2.164606 2.819689 4.253288 4.751481 6 7 8 9 10 6 H 0.000000 7 H 1.772761 0.000000 8 H 2.490731 2.553027 0.000000 9 O 3.348636 2.608162 2.091258 0.000000 10 O 4.343668 3.970479 2.843427 1.445758 0.000000 11 O 3.982923 4.122264 3.151065 2.235045 1.453356 12 H 2.721130 3.698366 2.927428 3.146589 3.138089 13 H 3.667676 4.700817 2.595669 3.992968 3.860313 14 H 4.709666 5.590545 3.669976 4.228359 3.518364 15 H 4.500692 4.943392 2.596595 3.302365 2.710628 11 12 13 14 15 11 O 0.000000 12 H 2.014210 0.000000 13 H 3.401594 2.537759 0.000000 14 H 2.732918 2.494083 1.777635 0.000000 15 H 2.735788 3.079329 1.777232 1.777344 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 -1.688921 -1.200863 -0.425215 2 6 0 -0.553304 -0.611200 0.398989 3 6 0 0.752804 -0.340533 -0.409534 4 6 0 2.033224 -0.807506 0.267773 5 1 0 2.069280 -0.438848 1.298848 6 1 0 2.082368 -1.902715 0.274994 7 1 0 2.915040 -0.432682 -0.261979 8 1 0 0.663440 -0.756473 -1.421034 9 8 0 0.819989 1.105218 -0.481377 10 8 0 -0.539268 1.524599 -0.223001 11 8 0 -0.871005 0.690574 0.920063 12 1 0 -0.350172 -1.220442 1.285839 13 1 0 -1.410650 -2.190673 -0.805634 14 1 0 -2.588496 -1.305565 0.188975 15 1 0 -1.921357 -0.555124 -1.277557 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6024078 2.7314702 1.9447032 Standard basis: 6-31G(d) (6D, 7F) There are 121 symmetry adapted cartesian basis functions of A symmetry. There are 121 symmetry adapted basis functions of A symmetry. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 338.6184683264 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= 121 RedAO= T EigKep= 2.30D-03 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 Initial guess from the checkpoint file: "/scratch/webmo-13362/508345/Gau-3766.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999980 0.002386 0.005813 -0.000479 Ang= 0.72 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -382.734568599 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000212243 0.000356366 -0.000257318 2 6 -0.001220963 0.003291368 0.001844021 3 6 0.001454301 0.003795591 0.002810672 4 6 -0.000422825 -0.000510455 0.000144745 5 1 0.000486623 -0.000411543 -0.000367225 6 1 -0.000157960 0.000205436 0.000259666 7 1 0.000040217 0.000039405 -0.000621729 8 1 0.000256438 0.000852663 -0.000829138 9 8 0.000197485 -0.004013031 -0.001833299 10 8 -0.003598554 -0.003424493 0.002707613 11 8 0.003060165 0.000164191 -0.004484232 12 1 -0.000179707 0.000120325 0.000607043 13 1 -0.000060268 -0.000219375 -0.000213473 14 1 0.000006181 -0.000317918 -0.000081914 15 1 -0.000073376 0.000071469 0.000314569 ------------------------------------------------------------------- Cartesian Forces: Max 0.004484232 RMS 0.001667546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004703333 RMS 0.000964863 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= -7.56D-04 DEPred=-5.87D-04 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 2.15D-01 DXNew= 2.9611D+00 6.4407D-01 Trust test= 1.29D+00 RLast= 2.15D-01 DXMaxT set to 1.76D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00172 0.00357 0.00494 0.03520 0.03854 Eigenvalues --- 0.04355 0.05026 0.05597 0.05637 0.05693 Eigenvalues --- 0.05721 0.06651 0.07957 0.08439 0.12559 Eigenvalues --- 0.15730 0.15989 0.16000 0.16002 0.16012 Eigenvalues --- 0.16118 0.16614 0.17484 0.18506 0.24438 Eigenvalues --- 0.28871 0.29336 0.30484 0.33132 0.33897 Eigenvalues --- 0.33909 0.33977 0.34105 0.34167 0.34492 Eigenvalues --- 0.34546 0.35074 0.39924 0.41171 RFO step: Lambda=-8.00479549D-04 EMin= 1.72071105D-03 Quartic linear search produced a step of 0.69098. Iteration 1 RMS(Cart)= 0.07424502 RMS(Int)= 0.00341545 Iteration 2 RMS(Cart)= 0.00378563 RMS(Int)= 0.00107002 Iteration 3 RMS(Cart)= 0.00000960 RMS(Int)= 0.00107000 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00107000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87626 0.00026 -0.00137 0.00158 0.00020 2.87646 R2 2.07171 0.00022 0.00040 0.00121 0.00161 2.07332 R3 2.06787 -0.00000 -0.00012 -0.00019 -0.00032 2.06755 R4 2.06793 -0.00016 -0.00021 0.00057 0.00036 2.06829 R5 2.94754 0.00093 0.00096 0.00517 0.00468 2.95222 R6 2.71692 -0.00313 -0.00143 -0.00693 -0.00862 2.70829 R7 2.06918 0.00035 0.00217 0.00097 0.00314 2.07232 R8 2.87604 -0.00020 0.00022 -0.00236 -0.00214 2.87390 R9 2.07365 0.00039 0.00075 0.00120 0.00194 2.07559 R10 2.73839 -0.00470 -0.00219 -0.01124 -0.01387 2.72452 R11 2.07037 -0.00071 -0.00115 -0.00153 -0.00268 2.06769 R12 2.07177 -0.00022 -0.00060 -0.00084 -0.00143 2.07034 R13 2.06899 -0.00024 -0.00036 -0.00054 -0.00089 2.06810 R14 2.73209 -0.00010 0.00062 -0.02182 -0.02034 2.71175 R15 2.74644 -0.00402 0.01010 0.00071 0.01221 2.75865 A1 1.92656 0.00029 -0.00215 0.00467 0.00252 1.92908 A2 1.92462 0.00025 0.00160 0.00254 0.00414 1.92876 A3 1.93012 -0.00047 0.00077 -0.00486 -0.00410 1.92603 A4 1.89341 -0.00031 -0.00088 -0.00221 -0.00309 1.89032 A5 1.89274 0.00010 -0.00048 -0.00051 -0.00099 1.89175 A6 1.89549 0.00013 0.00114 0.00029 0.00143 1.89693 A7 1.99468 -0.00111 -0.00577 -0.00821 -0.01273 1.98195 A8 1.96293 -0.00084 -0.00640 -0.00458 -0.00974 1.95320 A9 1.94061 0.00053 -0.00189 0.00304 0.00035 1.94096 A10 1.78829 0.00124 0.00966 0.01342 0.01992 1.80821 A11 1.94019 0.00025 0.00136 -0.00067 0.00105 1.94123 A12 1.82476 0.00006 0.00475 -0.00197 0.00354 1.82830 A13 2.00486 0.00070 0.00929 0.01259 0.02379 2.02865 A14 1.92181 -0.00053 -0.01220 -0.00866 -0.02093 1.90088 A15 1.81074 -0.00043 0.00424 -0.00836 -0.00759 1.80315 A16 1.94167 0.00002 0.00246 0.00279 0.00462 1.94629 A17 1.86416 0.00039 -0.00370 0.00021 -0.00228 1.86189 A18 1.91373 -0.00018 0.00007 0.00067 0.00154 1.91527 A19 1.92119 0.00030 0.00146 0.00215 0.00360 1.92479 A20 1.92533 0.00037 0.00210 0.00154 0.00363 1.92896 A21 1.93610 -0.00083 -0.00302 -0.00437 -0.00738 1.92872 A22 1.90548 -0.00029 -0.00045 -0.00127 -0.00173 1.90375 A23 1.88984 0.00031 0.00040 0.00241 0.00282 1.89266 A24 1.88502 0.00014 -0.00053 -0.00048 -0.00100 1.88403 A25 1.81003 -0.00063 0.00435 -0.01960 -0.01888 1.79115 A26 1.76063 0.00239 0.00766 -0.00432 0.00213 1.76275 A27 1.75596 -0.00119 0.01420 -0.00676 0.00402 1.75998 D1 1.11121 -0.00016 -0.01509 -0.03536 -0.04936 1.06185 D2 3.14072 0.00009 -0.01111 -0.02687 -0.03917 3.10155 D3 -1.10277 -0.00003 -0.01052 -0.03029 -0.04073 -1.14350 D4 -3.08011 -0.00019 -0.01654 -0.03349 -0.04892 -3.12904 D5 -1.05060 0.00006 -0.01255 -0.02500 -0.03874 -1.08934 D6 0.98909 -0.00007 -0.01197 -0.02842 -0.04030 0.94879 D7 -0.98336 -0.00017 -0.01359 -0.03462 -0.04711 -1.03047 D8 1.04615 0.00008 -0.00961 -0.02612 -0.03692 1.00923 D9 3.08585 -0.00004 -0.00902 -0.02955 -0.03848 3.04736 D10 -2.34277 0.00023 0.03499 0.10553 0.14058 -2.20218 D11 -0.13451 0.00036 0.03550 0.11204 0.14788 0.01337 D12 1.91230 -0.00032 0.03222 0.10430 0.13629 2.04859 D13 1.81208 0.00103 0.03944 0.10660 0.14620 1.95828 D14 -2.26285 0.00116 0.03995 0.11311 0.15350 -2.10935 D15 -0.21605 0.00048 0.03667 0.10537 0.14191 -0.07413 D16 -0.12857 0.00025 0.02877 0.10239 0.13159 0.00303 D17 2.07969 0.00038 0.02928 0.10889 0.13889 2.21858 D18 -2.15669 -0.00030 0.02600 0.10115 0.12730 -2.02939 D19 -1.45645 -0.00032 -0.03950 -0.05868 -0.09838 -1.55483 D20 0.69338 -0.00132 -0.04367 -0.06246 -0.10634 0.58704 D21 2.71908 -0.00054 -0.03674 -0.05861 -0.09571 2.62336 D22 -0.87495 -0.00016 -0.01649 -0.02836 -0.04372 -0.91867 D23 1.22894 -0.00010 -0.01478 -0.02756 -0.04120 1.18774 D24 -2.96626 -0.00021 -0.01601 -0.02996 -0.04483 -3.01109 D25 -3.07298 -0.00002 -0.00945 -0.02914 -0.03848 -3.11145 D26 -0.96908 0.00005 -0.00773 -0.02834 -0.03595 -1.00503 D27 1.11891 -0.00006 -0.00896 -0.03074 -0.03959 1.07932 D28 1.12232 -0.00005 -0.00865 -0.03166 -0.04157 1.08075 D29 -3.05697 0.00001 -0.00694 -0.03087 -0.03904 -3.09601 D30 -0.96898 -0.00010 -0.00817 -0.03327 -0.04268 -1.01166 D31 -0.35181 0.00075 -0.01718 -0.11399 -0.12950 -0.48131 D32 -2.47673 -0.00002 -0.02823 -0.12430 -0.15185 -2.62858 D33 1.70062 -0.00017 -0.02903 -0.12815 -0.15692 1.54370 D34 0.79690 -0.00015 -0.01148 0.08571 0.07298 0.86988 D35 -0.93921 0.00118 0.03591 -0.01185 0.02525 -0.91396 Item Value Threshold Converged? Maximum Force 0.004703 0.000450 NO RMS Force 0.000965 0.000300 NO Maximum Displacement 0.210656 0.001800 NO RMS Displacement 0.073877 0.001200 NO Predicted change in Energy=-3.908716D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007698 -0.198991 0.084311 2 6 0 -0.054996 0.238142 1.541585 3 6 0 1.338941 0.213098 2.246519 4 6 0 1.424093 -0.582798 3.539634 5 1 0 0.640596 -0.263831 4.233618 6 1 0 1.310796 -1.653963 3.339494 7 1 0 2.395376 -0.430446 4.020350 8 1 0 2.098190 -0.112211 1.522571 9 8 0 1.559311 1.594485 2.595594 10 8 0 0.804667 2.294829 1.595973 11 8 0 -0.477103 1.600960 1.677685 12 1 0 -0.795649 -0.341291 2.105743 13 1 0 0.356501 -1.230796 0.003776 14 1 0 -1.005031 -0.150675 -0.362962 15 1 0 0.664238 0.449858 -0.486133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522160 0.000000 3 C 2.580387 1.562248 0.000000 4 C 3.759866 2.617985 1.520805 0.000000 5 H 4.200148 2.825398 2.159563 1.094176 0.000000 6 H 3.801525 2.945832 2.163632 1.095576 1.783562 7 H 4.617439 3.549030 2.162564 1.094391 1.775527 8 H 2.551644 2.181586 1.098355 2.178165 3.081777 9 O 3.461014 2.357242 1.441751 2.376985 2.642064 10 O 3.027242 2.229784 2.245498 3.527356 3.678428 11 O 2.449287 1.433168 2.355366 3.442411 3.355517 12 H 2.174236 1.096624 2.209896 2.653605 2.568395 13 H 1.097155 2.166094 2.842519 3.749926 4.348253 14 H 1.094103 2.163572 3.526461 4.617102 4.883590 15 H 1.094490 2.161888 2.824653 4.224991 4.773464 6 7 8 9 10 6 H 0.000000 7 H 1.771122 0.000000 8 H 2.509621 2.535448 0.000000 9 O 3.341791 2.613290 2.086763 0.000000 10 O 4.346146 3.979332 2.733574 1.434995 0.000000 11 O 4.068503 4.226799 3.096958 2.233737 1.459816 12 H 2.771707 3.722407 2.960890 3.087559 3.125700 13 H 3.495249 4.574980 2.567383 4.018270 3.894352 14 H 4.618562 5.554680 3.631349 4.286548 3.618414 15 H 4.413561 4.907154 2.531211 3.407105 2.785462 11 12 13 14 15 11 O 0.000000 12 H 2.014210 0.000000 13 H 3.393480 2.556743 0.000000 14 H 2.740652 2.484890 1.776212 0.000000 15 H 2.703664 3.078149 1.777445 1.778278 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 -1.635122 -1.278483 -0.415223 2 6 0 -0.563288 -0.584304 0.413184 3 6 0 0.755710 -0.308495 -0.377253 4 6 0 2.038014 -0.831158 0.251529 5 1 0 2.122108 -0.484176 1.285818 6 1 0 2.053186 -1.926557 0.238975 7 1 0 2.910611 -0.475422 -0.304994 8 1 0 0.635678 -0.670208 -1.407370 9 8 0 0.849896 1.130174 -0.374259 10 8 0 -0.523889 1.534237 -0.281200 11 8 0 -0.978584 0.718916 0.841105 12 1 0 -0.362538 -1.132306 1.341611 13 1 0 -1.278703 -2.255568 -0.764537 14 1 0 -2.538830 -1.435462 0.181209 15 1 0 -1.892778 -0.672267 -1.289308 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5716868 2.7647515 1.9006520 Standard basis: 6-31G(d) (6D, 7F) There are 121 symmetry adapted cartesian basis functions of A symmetry. There are 121 symmetry adapted basis functions of A symmetry. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 338.4057214771 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= 121 RedAO= T EigKep= 2.28D-03 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 Initial guess from the checkpoint file: "/scratch/webmo-13362/508345/Gau-3766.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999925 0.004464 0.009930 -0.005595 Ang= 1.40 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -382.735090779 A.U. after 12 cycles NFock= 12 Conv=0.89D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000202400 -0.001179271 -0.000325087 2 6 -0.003008793 -0.000910600 0.000688033 3 6 0.001274436 0.003573355 0.002343766 4 6 -0.000382473 -0.001024187 -0.000885762 5 1 -0.000198353 -0.000130017 0.000060522 6 1 -0.000186148 -0.000013003 -0.000060203 7 1 0.000128327 -0.000003716 -0.000091159 8 1 0.000748516 0.000654971 0.000532436 9 8 0.000931657 -0.003320145 -0.001696269 10 8 -0.003946812 0.000589881 0.000541052 11 8 0.004199663 0.001208928 -0.001177376 12 1 0.000408931 0.000353005 0.000196365 13 1 -0.000166007 -0.000002077 -0.000228295 14 1 0.000009987 0.000036804 -0.000142140 15 1 -0.000015330 0.000166071 0.000244117 ------------------------------------------------------------------- Cartesian Forces: Max 0.004199663 RMS 0.001391606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002608523 RMS 0.000648624 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= -5.22D-04 DEPred=-3.91D-04 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 5.60D-01 DXNew= 2.9611D+00 1.6786D+00 Trust test= 1.34D+00 RLast= 5.60D-01 DXMaxT set to 1.76D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00153 0.00356 0.00495 0.03034 0.03912 Eigenvalues --- 0.04296 0.04677 0.05601 0.05622 0.05670 Eigenvalues --- 0.05702 0.06505 0.07974 0.08497 0.13492 Eigenvalues --- 0.15769 0.15994 0.15998 0.16002 0.16020 Eigenvalues --- 0.16133 0.17114 0.17429 0.18379 0.25874 Eigenvalues --- 0.28201 0.29335 0.30438 0.32927 0.33902 Eigenvalues --- 0.33908 0.33980 0.34102 0.34163 0.34492 Eigenvalues --- 0.34536 0.34934 0.39021 0.40940 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 RFO step: Lambda=-3.69099264D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.38078 -0.38078 Iteration 1 RMS(Cart)= 0.03493038 RMS(Int)= 0.00071784 Iteration 2 RMS(Cart)= 0.00068868 RMS(Int)= 0.00047381 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00047381 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87646 0.00071 0.00008 0.00254 0.00262 2.87908 R2 2.07332 -0.00004 0.00061 -0.00023 0.00039 2.07371 R3 2.06755 0.00005 -0.00012 0.00016 0.00004 2.06760 R4 2.06829 -0.00004 0.00014 -0.00017 -0.00004 2.06825 R5 2.95222 0.00108 0.00178 0.00133 0.00247 2.95469 R6 2.70829 0.00004 -0.00328 -0.00130 -0.00473 2.70356 R7 2.07232 -0.00036 0.00120 -0.00063 0.00057 2.07288 R8 2.87390 -0.00025 -0.00081 -0.00119 -0.00200 2.87190 R9 2.07559 -0.00003 0.00074 0.00041 0.00115 2.07674 R10 2.72452 -0.00246 -0.00528 -0.00994 -0.01539 2.70913 R11 2.06769 0.00014 -0.00102 0.00018 -0.00084 2.06685 R12 2.07034 0.00004 -0.00055 0.00008 -0.00046 2.06988 R13 2.06810 0.00007 -0.00034 -0.00002 -0.00036 2.06774 R14 2.71175 0.00111 -0.00774 0.01128 0.00396 2.71571 R15 2.75865 -0.00261 0.00465 -0.01497 -0.00975 2.74891 A1 1.92908 0.00043 0.00096 0.00306 0.00401 1.93309 A2 1.92876 0.00016 0.00158 0.00117 0.00274 1.93150 A3 1.92603 -0.00052 -0.00156 -0.00406 -0.00561 1.92041 A4 1.89032 -0.00022 -0.00118 -0.00075 -0.00194 1.88838 A5 1.89175 0.00008 -0.00038 0.00120 0.00083 1.89258 A6 1.89693 0.00006 0.00055 -0.00060 -0.00005 1.89688 A7 1.98195 0.00021 -0.00485 -0.00128 -0.00556 1.97639 A8 1.95320 0.00020 -0.00371 0.00469 0.00158 1.95477 A9 1.94096 -0.00014 0.00013 0.00282 0.00258 1.94354 A10 1.80821 -0.00077 0.00758 -0.00460 0.00154 1.80975 A11 1.94123 0.00003 0.00040 -0.00229 -0.00170 1.93953 A12 1.82830 0.00047 0.00135 0.00039 0.00207 1.83037 A13 2.02865 -0.00114 0.00906 -0.01109 -0.00127 2.02737 A14 1.90088 0.00075 -0.00797 0.00394 -0.00406 1.89681 A15 1.80315 -0.00017 -0.00289 0.00663 0.00216 1.80532 A16 1.94629 -0.00020 0.00176 -0.00511 -0.00364 1.94265 A17 1.86189 0.00123 -0.00087 0.01708 0.01682 1.87871 A18 1.91527 -0.00047 0.00059 -0.01079 -0.00989 1.90539 A19 1.92479 0.00013 0.00137 0.00099 0.00236 1.92715 A20 1.92896 -0.00014 0.00138 -0.00106 0.00032 1.92928 A21 1.92872 -0.00010 -0.00281 -0.00159 -0.00439 1.92433 A22 1.90375 -0.00010 -0.00066 -0.00165 -0.00231 1.90144 A23 1.89266 0.00010 0.00107 0.00216 0.00324 1.89589 A24 1.88403 0.00012 -0.00038 0.00120 0.00081 1.88484 A25 1.79115 0.00105 -0.00719 0.00899 0.00025 1.79139 A26 1.76275 -0.00048 0.00081 0.00425 0.00457 1.76733 A27 1.75998 0.00119 0.00153 0.01678 0.01675 1.77673 D1 1.06185 0.00028 -0.01879 0.00788 -0.01042 1.05143 D2 3.10155 -0.00044 -0.01492 0.00437 -0.01109 3.09046 D3 -1.14350 0.00019 -0.01551 0.00968 -0.00580 -1.14930 D4 -3.12904 0.00039 -0.01863 0.00967 -0.00846 -3.13750 D5 -1.08934 -0.00032 -0.01475 0.00616 -0.00912 -1.09846 D6 0.94879 0.00030 -0.01535 0.01147 -0.00383 0.94496 D7 -1.03047 0.00023 -0.01794 0.00704 -0.01040 -1.04086 D8 1.00923 -0.00048 -0.01406 0.00353 -0.01106 0.99817 D9 3.04736 0.00015 -0.01465 0.00884 -0.00577 3.04159 D10 -2.20218 0.00093 0.05353 0.01904 0.07258 -2.12961 D11 0.01337 0.00040 0.05631 0.00661 0.06307 0.07644 D12 2.04859 0.00011 0.05190 -0.00068 0.05110 2.09969 D13 1.95828 0.00108 0.05567 0.01705 0.07270 2.03098 D14 -2.10935 0.00056 0.05845 0.00462 0.06320 -2.04616 D15 -0.07413 0.00026 0.05404 -0.00266 0.05122 -0.02291 D16 0.00303 0.00092 0.05011 0.01994 0.07023 0.07325 D17 2.21858 0.00040 0.05289 0.00751 0.06072 2.27930 D18 -2.02939 0.00010 0.04847 0.00022 0.04875 -1.98064 D19 -1.55483 0.00012 -0.03746 -0.00685 -0.04441 -1.59924 D20 0.58704 -0.00001 -0.04049 -0.00875 -0.04929 0.53775 D21 2.62336 -0.00011 -0.03645 -0.01305 -0.04969 2.57367 D22 -0.91867 0.00005 -0.01665 -0.01139 -0.02757 -0.94624 D23 1.18774 -0.00008 -0.01569 -0.01349 -0.02870 1.15904 D24 -3.01109 -0.00009 -0.01707 -0.01370 -0.03030 -3.04139 D25 -3.11145 0.00012 -0.01465 -0.00305 -0.01765 -3.12911 D26 -1.00503 -0.00000 -0.01369 -0.00515 -0.01879 -1.02383 D27 1.07932 -0.00001 -0.01507 -0.00536 -0.02038 1.05893 D28 1.08075 0.00004 -0.01583 0.00231 -0.01404 1.06671 D29 -3.09601 -0.00009 -0.01487 0.00021 -0.01518 -3.11119 D30 -1.01166 -0.00010 -0.01625 -0.00000 -0.01677 -1.02843 D31 -0.48131 0.00046 -0.04931 0.02031 -0.02829 -0.50960 D32 -2.62858 0.00126 -0.05782 0.02150 -0.03614 -2.66473 D33 1.54370 0.00103 -0.05975 0.02353 -0.03615 1.50756 D34 0.86988 -0.00053 0.02779 -0.02993 -0.00268 0.86720 D35 -0.91396 0.00084 0.00961 0.02471 0.03490 -0.87907 Item Value Threshold Converged? Maximum Force 0.002609 0.000450 NO RMS Force 0.000649 0.000300 NO Maximum Displacement 0.106820 0.001800 NO RMS Displacement 0.034945 0.001200 NO Predicted change in Energy=-1.930551D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003551 -0.223035 0.099589 2 6 0 -0.060186 0.260644 1.543209 3 6 0 1.331280 0.239381 2.256005 4 6 0 1.423545 -0.598370 3.520635 5 1 0 0.647985 -0.301497 4.232411 6 1 0 1.303425 -1.661693 3.286829 7 1 0 2.401326 -0.464552 3.993192 8 1 0 2.096820 -0.055684 1.524835 9 8 0 1.536922 1.609024 2.626176 10 8 0 0.812744 2.321591 1.609788 11 8 0 -0.466432 1.629390 1.634295 12 1 0 -0.809112 -0.294399 2.121376 13 1 0 0.359498 -1.257409 0.049938 14 1 0 -0.996295 -0.186995 -0.358964 15 1 0 0.674266 0.409974 -0.481558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523546 0.000000 3 C 2.577931 1.563555 0.000000 4 C 3.725726 2.617169 1.519747 0.000000 5 H 4.184599 2.837131 2.160005 1.093732 0.000000 6 H 3.733152 2.931727 2.162743 1.095331 1.781533 7 H 4.582784 3.547867 2.158319 1.094200 1.777082 8 H 2.543794 2.180154 1.098965 2.175092 3.080667 9 O 3.480393 2.354081 1.433610 2.384428 2.649583 10 O 3.069553 2.239183 2.240998 3.542680 3.712935 11 O 2.449706 1.430664 2.355932 3.477529 3.423515 12 H 2.177532 1.096923 2.210051 2.652373 2.565083 13 H 1.097360 2.170364 2.837512 3.689481 4.300008 14 H 1.094126 2.166783 3.526679 4.590877 4.878267 15 H 1.094471 2.159028 2.820464 4.194726 4.767429 6 7 8 9 10 6 H 0.000000 7 H 1.771294 0.000000 8 H 2.512640 2.520453 0.000000 9 O 3.344932 2.629761 2.073087 0.000000 10 O 4.349688 3.995848 2.703239 1.437091 0.000000 11 O 4.085889 4.262983 3.069481 2.235547 1.454659 12 H 2.773191 3.720156 2.976119 3.062959 3.120183 13 H 3.395867 4.510758 2.576383 4.029860 3.930369 14 H 4.555794 5.528303 3.623990 4.307428 3.666280 15 H 4.346077 4.875542 2.503219 3.440916 2.836756 11 12 13 14 15 11 O 0.000000 12 H 2.013863 0.000000 13 H 3.394990 2.565910 0.000000 14 H 2.748289 2.489711 1.775152 0.000000 15 H 2.695367 3.077632 1.778126 1.778251 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 -1.596934 -1.327408 -0.411489 2 6 0 -0.561963 -0.577114 0.417417 3 6 0 0.759849 -0.283807 -0.364562 4 6 0 2.036886 -0.835344 0.247494 5 1 0 2.138529 -0.501181 1.283956 6 1 0 2.031645 -1.930448 0.225830 7 1 0 2.907766 -0.490250 -0.317972 8 1 0 0.636661 -0.621310 -1.403138 9 8 0 0.849821 1.146798 -0.341985 10 8 0 -0.529139 1.547784 -0.288040 11 8 0 -1.022806 0.721384 0.802550 12 1 0 -0.355771 -1.094439 1.362457 13 1 0 -1.203407 -2.297942 -0.739207 14 1 0 -2.504072 -1.506437 0.173456 15 1 0 -1.861385 -0.743680 -1.298730 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5311719 2.7941625 1.8826857 Standard basis: 6-31G(d) (6D, 7F) There are 121 symmetry adapted cartesian basis functions of A symmetry. There are 121 symmetry adapted basis functions of A symmetry. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 338.2880245843 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= 121 RedAO= T EigKep= 2.29D-03 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 Initial guess from the checkpoint file: "/scratch/webmo-13362/508345/Gau-3766.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.001116 0.004093 -0.005434 Ang= 0.79 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -382.735311011 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000100261 -0.000729612 0.000071812 2 6 -0.001296999 -0.002446114 -0.000198874 3 6 0.001137930 0.001216014 -0.001539490 4 6 0.000179010 0.000153651 -0.000303413 5 1 -0.000300618 0.000094442 0.000391693 6 1 -0.000069882 0.000034468 -0.000399395 7 1 0.000036643 -0.000241476 0.000473954 8 1 0.000272307 -0.000309141 0.000479042 9 8 0.000359436 -0.000205385 0.001495918 10 8 -0.001230658 -0.000338367 -0.000601768 11 8 0.000712648 0.001907373 0.000308162 12 1 0.000381541 0.000454379 -0.000110464 13 1 -0.000080978 0.000178397 0.000093708 14 1 -0.000028470 0.000188774 -0.000060811 15 1 0.000028352 0.000042597 -0.000100073 ------------------------------------------------------------------- Cartesian Forces: Max 0.002446114 RMS 0.000726502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001359829 RMS 0.000374727 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 8 9 DE= -2.20D-04 DEPred=-1.93D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 2.29D-01 DXNew= 2.9611D+00 6.8746D-01 Trust test= 1.14D+00 RLast= 2.29D-01 DXMaxT set to 1.76D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00113 0.00359 0.00491 0.03095 0.03928 Eigenvalues --- 0.04340 0.05244 0.05562 0.05640 0.05684 Eigenvalues --- 0.05725 0.06469 0.08208 0.08567 0.12414 Eigenvalues --- 0.15929 0.15995 0.16000 0.16016 0.16112 Eigenvalues --- 0.16188 0.16656 0.17435 0.19421 0.24831 Eigenvalues --- 0.28241 0.29349 0.30431 0.32786 0.33905 Eigenvalues --- 0.33914 0.33979 0.34118 0.34167 0.34493 Eigenvalues --- 0.34550 0.34966 0.39228 0.41672 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 RFO step: Lambda=-1.47484007D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.28391 0.02125 -0.30516 Iteration 1 RMS(Cart)= 0.03574800 RMS(Int)= 0.00091899 Iteration 2 RMS(Cart)= 0.00076075 RMS(Int)= 0.00067852 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00067852 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87908 0.00009 0.00081 -0.00008 0.00072 2.87981 R2 2.07371 -0.00020 0.00060 -0.00092 -0.00031 2.07340 R3 2.06760 0.00006 -0.00008 0.00019 0.00011 2.06771 R4 2.06825 0.00009 0.00010 0.00045 0.00055 2.06880 R5 2.95469 0.00083 0.00213 0.00307 0.00424 2.95893 R6 2.70356 0.00136 -0.00397 0.00655 0.00239 2.70596 R7 2.07288 -0.00055 0.00112 -0.00194 -0.00082 2.07206 R8 2.87190 0.00010 -0.00122 0.00058 -0.00064 2.87127 R9 2.07674 -0.00005 0.00092 -0.00050 0.00042 2.07716 R10 2.70913 0.00011 -0.00860 0.00325 -0.00560 2.70353 R11 2.06685 0.00049 -0.00106 0.00224 0.00118 2.06804 R12 2.06988 0.00006 -0.00057 0.00041 -0.00016 2.06971 R13 2.06774 0.00021 -0.00038 0.00086 0.00048 2.06822 R14 2.71571 0.00082 -0.00508 0.00558 0.00109 2.71679 R15 2.74891 -0.00071 0.00096 0.00002 0.00187 2.75077 A1 1.93309 -0.00010 0.00191 -0.00127 0.00064 1.93373 A2 1.93150 -0.00004 0.00204 -0.00067 0.00136 1.93286 A3 1.92041 0.00009 -0.00284 0.00125 -0.00159 1.91882 A4 1.88838 0.00010 -0.00149 0.00173 0.00023 1.88861 A5 1.89258 0.00003 -0.00007 0.00028 0.00022 1.89280 A6 1.89688 -0.00008 0.00042 -0.00131 -0.00088 1.89599 A7 1.97639 0.00043 -0.00546 0.00413 -0.00043 1.97596 A8 1.95477 0.00028 -0.00252 0.00518 0.00349 1.95827 A9 1.94354 -0.00025 0.00084 -0.00058 -0.00027 1.94327 A10 1.80975 -0.00068 0.00652 -0.00636 -0.00193 1.80782 A11 1.93953 0.00002 -0.00016 -0.00078 -0.00072 1.93881 A12 1.83037 0.00016 0.00167 -0.00232 -0.00015 1.83023 A13 2.02737 -0.00093 0.00690 -0.01115 -0.00308 2.02430 A14 1.89681 0.00058 -0.00754 0.00902 0.00147 1.89829 A15 1.80532 0.00035 -0.00170 0.00269 -0.00131 1.80401 A16 1.94265 -0.00006 0.00037 -0.00399 -0.00405 1.93860 A17 1.87871 -0.00001 0.00408 -0.00127 0.00365 1.88237 A18 1.90539 0.00014 -0.00234 0.00597 0.00409 1.90947 A19 1.92715 0.00010 0.00177 -0.00001 0.00175 1.92890 A20 1.92928 -0.00075 0.00120 -0.00638 -0.00519 1.92409 A21 1.92433 0.00082 -0.00350 0.00777 0.00427 1.92860 A22 1.90144 0.00019 -0.00119 0.00009 -0.00110 1.90033 A23 1.89589 -0.00034 0.00178 -0.00155 0.00022 1.89612 A24 1.88484 -0.00002 -0.00007 0.00009 0.00002 1.88487 A25 1.79139 -0.00039 -0.00569 -0.00465 -0.01251 1.77888 A26 1.76733 0.00012 0.00195 -0.00509 -0.00364 1.76369 A27 1.77673 0.00016 0.00598 0.00286 0.00667 1.78340 D1 1.05143 0.00022 -0.01802 0.01369 -0.00363 1.04780 D2 3.09046 -0.00016 -0.01510 0.01188 -0.00399 3.08647 D3 -1.14930 0.00005 -0.01408 0.01193 -0.00209 -1.15140 D4 -3.13750 0.00026 -0.01733 0.01459 -0.00203 -3.13952 D5 -1.09846 -0.00012 -0.01441 0.01278 -0.00239 -1.10085 D6 0.94496 0.00009 -0.01339 0.01283 -0.00049 0.94447 D7 -1.04086 0.00019 -0.01733 0.01333 -0.00329 -1.04415 D8 0.99817 -0.00019 -0.01441 0.01153 -0.00365 0.99452 D9 3.04159 0.00003 -0.01338 0.01157 -0.00175 3.03984 D10 -2.12961 0.00027 0.06351 0.00564 0.06916 -2.06045 D11 0.07644 -0.00004 0.06303 -0.00076 0.06252 0.13896 D12 2.09969 0.00054 0.05610 0.01125 0.06717 2.16685 D13 2.03098 0.00013 0.06526 0.00120 0.06640 2.09738 D14 -2.04616 -0.00018 0.06478 -0.00520 0.05976 -1.98640 D15 -0.02291 0.00040 0.05785 0.00681 0.06441 0.04150 D16 0.07325 0.00029 0.06010 0.00749 0.06787 0.14112 D17 2.27930 -0.00002 0.05962 0.00110 0.06123 2.34053 D18 -1.98064 0.00056 0.05269 0.01310 0.06588 -1.91476 D19 -1.59924 -0.00022 -0.04263 -0.00250 -0.04520 -1.64444 D20 0.53775 0.00003 -0.04644 0.00129 -0.04504 0.49271 D21 2.57367 -0.00017 -0.04332 -0.00319 -0.04671 2.52696 D22 -0.94624 0.00015 -0.02117 0.00859 -0.01192 -0.95816 D23 1.15904 -0.00004 -0.02072 0.00451 -0.01555 1.14349 D24 -3.04139 -0.00002 -0.02228 0.00553 -0.01610 -3.05748 D25 -3.12911 0.00017 -0.01675 0.00874 -0.00793 -3.13703 D26 -1.02383 -0.00002 -0.01631 0.00467 -0.01155 -1.03538 D27 1.05893 -0.00000 -0.01787 0.00569 -0.01210 1.04683 D28 1.06671 0.00004 -0.01667 0.00458 -0.01284 1.05388 D29 -3.11119 -0.00015 -0.01622 0.00050 -0.01646 -3.12765 D30 -1.02843 -0.00013 -0.01779 0.00152 -0.01701 -1.04544 D31 -0.50960 -0.00029 -0.04755 -0.01022 -0.05681 -0.56640 D32 -2.66473 0.00061 -0.05660 0.00190 -0.05434 -2.71907 D33 1.50756 0.00061 -0.05815 0.00402 -0.05401 1.45354 D34 0.86720 0.00052 0.02151 0.00950 0.03014 0.89734 D35 -0.87907 -0.00042 0.01761 -0.00811 0.01034 -0.86872 Item Value Threshold Converged? Maximum Force 0.001360 0.000450 NO RMS Force 0.000375 0.000300 NO Maximum Displacement 0.110326 0.001800 NO RMS Displacement 0.035753 0.001200 NO Predicted change in Energy=-7.646307D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004330 -0.247319 0.113474 2 6 0 -0.062254 0.281006 1.541716 3 6 0 1.327681 0.265083 2.262520 4 6 0 1.425645 -0.610624 3.500319 5 1 0 0.647131 -0.343682 4.221621 6 1 0 1.310334 -1.665305 3.228448 7 1 0 2.402383 -0.489706 3.979063 8 1 0 2.103123 0.001408 1.529462 9 8 0 1.503336 1.624556 2.672058 10 8 0 0.833067 2.340408 1.620785 11 8 0 -0.452322 1.657796 1.593903 12 1 0 -0.819140 -0.248377 2.132614 13 1 0 0.350151 -1.285530 0.096282 14 1 0 -0.994224 -0.216255 -0.351697 15 1 0 0.681652 0.362910 -0.482813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523929 0.000000 3 C 2.579769 1.565800 0.000000 4 C 3.694257 2.616290 1.519409 0.000000 5 H 4.160596 2.841716 2.161439 1.094358 0.000000 6 H 3.666345 2.918422 2.158637 1.095246 1.781270 7 H 4.560021 3.550928 2.161298 1.094456 1.777939 8 H 2.551126 2.183388 1.099186 2.172059 3.080053 9 O 3.510459 2.352418 1.430644 2.384969 2.647299 10 O 3.109591 2.246995 2.227878 3.548575 3.742093 11 O 2.453942 1.431931 2.356928 3.508121 3.481323 12 H 2.177348 1.096487 2.211189 2.653469 2.554014 13 H 1.097194 2.171036 2.837702 3.633132 4.241898 14 H 1.094184 2.168145 3.529456 4.566106 4.860610 15 H 1.094764 2.158431 2.822017 4.167330 4.757328 6 7 8 9 10 6 H 0.000000 7 H 1.771448 0.000000 8 H 2.508585 2.516206 0.000000 9 O 3.342156 2.643227 2.073615 0.000000 10 O 4.342592 4.004219 2.663138 1.437665 0.000000 11 O 4.101426 4.295357 3.045993 2.233410 1.455647 12 H 2.782660 3.720998 2.994296 3.031959 3.113450 13 H 3.297975 4.463292 2.604443 4.053771 3.962921 14 H 4.497574 5.510644 3.630385 4.332377 3.710284 15 H 4.275787 4.857593 2.490084 3.495730 2.891116 11 12 13 14 15 11 O 0.000000 12 H 2.014513 0.000000 13 H 3.398530 2.567017 0.000000 14 H 2.755193 2.490681 1.775212 0.000000 15 H 2.697291 3.076769 1.778370 1.777971 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 -1.579497 -1.358444 -0.400987 2 6 0 -0.568874 -0.565108 0.418536 3 6 0 0.758148 -0.268145 -0.357708 4 6 0 2.024588 -0.859200 0.238438 5 1 0 2.138542 -0.548852 1.281662 6 1 0 1.988725 -1.953034 0.195960 7 1 0 2.903531 -0.527661 -0.323146 8 1 0 0.632216 -0.578047 -1.404758 9 8 0 0.866876 1.156919 -0.293583 10 8 0 -0.512791 1.560936 -0.306570 11 8 0 -1.054980 0.736782 0.763807 12 1 0 -0.363426 -1.052501 1.379017 13 1 0 -1.162934 -2.328443 -0.700006 14 1 0 -2.489908 -1.541091 0.177832 15 1 0 -1.845780 -0.802093 -1.305463 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4952704 2.8230656 1.8647811 Standard basis: 6-31G(d) (6D, 7F) There are 121 symmetry adapted cartesian basis functions of A symmetry. There are 121 symmetry adapted basis functions of A symmetry. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 338.0504696163 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= 121 RedAO= T EigKep= 2.30D-03 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 Initial guess from the checkpoint file: "/scratch/webmo-13362/508345/Gau-3766.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999992 0.001336 0.003856 0.000578 Ang= 0.47 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -382.735378653 A.U. after 12 cycles NFock= 12 Conv=0.66D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014441 0.000234624 0.000181554 2 6 0.000171662 -0.002004606 0.000002816 3 6 0.000177880 -0.000098920 -0.000457318 4 6 -0.000200729 -0.000065985 0.000137275 5 1 -0.000026762 0.000003094 0.000123910 6 1 -0.000032771 -0.000107986 -0.000122381 7 1 -0.000088918 -0.000114554 0.000171574 8 1 0.000056843 0.000287926 0.000227702 9 8 0.000808249 0.000248071 -0.000368579 10 8 -0.001213289 -0.000371790 0.000640201 11 8 0.000145591 0.001760634 -0.000649267 12 1 0.000289090 0.000154326 0.000090083 13 1 -0.000065871 0.000060426 0.000177403 14 1 0.000004010 0.000123354 0.000001721 15 1 -0.000039427 -0.000108614 -0.000156694 ------------------------------------------------------------------- Cartesian Forces: Max 0.002004606 RMS 0.000501197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001371617 RMS 0.000257075 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 8 9 10 DE= -6.76D-05 DEPred=-7.65D-05 R= 8.85D-01 TightC=F SS= 1.41D+00 RLast= 2.38D-01 DXNew= 2.9611D+00 7.1361D-01 Trust test= 8.85D-01 RLast= 2.38D-01 DXMaxT set to 1.76D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00159 0.00365 0.00473 0.02607 0.03951 Eigenvalues --- 0.04416 0.05189 0.05545 0.05646 0.05678 Eigenvalues --- 0.05726 0.06402 0.08240 0.08771 0.11539 Eigenvalues --- 0.15579 0.15963 0.15999 0.16005 0.16060 Eigenvalues --- 0.16328 0.16612 0.17398 0.19488 0.24910 Eigenvalues --- 0.28006 0.29510 0.30467 0.32781 0.33905 Eigenvalues --- 0.33915 0.33970 0.34116 0.34201 0.34494 Eigenvalues --- 0.34549 0.35069 0.39203 0.41996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 RFO step: Lambda=-5.94005402D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07293 0.30034 -0.62448 0.25121 Iteration 1 RMS(Cart)= 0.00682915 RMS(Int)= 0.00042582 Iteration 2 RMS(Cart)= 0.00005126 RMS(Int)= 0.00042217 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00042217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87981 -0.00030 0.00098 -0.00162 -0.00064 2.87917 R2 2.07340 -0.00008 -0.00028 -0.00012 -0.00040 2.07299 R3 2.06771 -0.00000 0.00010 -0.00006 0.00005 2.06776 R4 2.06880 -0.00000 -0.00006 0.00010 0.00004 2.06885 R5 2.95893 -0.00002 0.00006 -0.00043 0.00024 2.95917 R6 2.70596 0.00137 0.00057 0.00227 0.00291 2.70887 R7 2.07206 -0.00023 -0.00064 -0.00031 -0.00095 2.07112 R8 2.87127 0.00039 -0.00026 0.00160 0.00134 2.87261 R9 2.07716 -0.00018 -0.00003 -0.00030 -0.00033 2.07684 R10 2.70353 0.00027 -0.00267 0.00165 -0.00080 2.70272 R11 2.06804 0.00010 0.00045 0.00006 0.00051 2.06854 R12 2.06971 0.00014 0.00018 0.00023 0.00040 2.07012 R13 2.06822 -0.00002 0.00013 -0.00013 -0.00000 2.06822 R14 2.71679 0.00018 0.00667 -0.00291 0.00346 2.72025 R15 2.75077 -0.00066 -0.00657 -0.00032 -0.00751 2.74326 A1 1.93373 -0.00028 0.00091 -0.00268 -0.00177 1.93196 A2 1.93286 -0.00009 0.00008 -0.00085 -0.00077 1.93209 A3 1.91882 0.00034 -0.00118 0.00339 0.00221 1.92103 A4 1.88861 0.00014 0.00007 0.00038 0.00044 1.88905 A5 1.89280 0.00000 0.00057 0.00003 0.00060 1.89340 A6 1.89599 -0.00012 -0.00044 -0.00025 -0.00070 1.89530 A7 1.97596 0.00019 0.00109 0.00149 0.00203 1.97799 A8 1.95827 -0.00013 0.00329 -0.00231 0.00054 1.95881 A9 1.94327 0.00000 0.00086 0.00054 0.00171 1.94498 A10 1.80782 -0.00006 -0.00457 0.00285 -0.00048 1.80734 A11 1.93881 -0.00010 -0.00095 -0.00141 -0.00248 1.93633 A12 1.83023 0.00008 -0.00013 -0.00132 -0.00181 1.82842 A13 2.02430 -0.00053 -0.00668 -0.00077 -0.00831 2.01599 A14 1.89829 0.00017 0.00385 -0.00039 0.00347 1.90175 A15 1.80401 0.00005 0.00262 -0.00091 0.00317 1.80718 A16 1.93860 0.00020 -0.00281 0.00356 0.00101 1.93961 A17 1.88237 0.00030 0.00712 -0.00391 0.00277 1.88514 A18 1.90947 -0.00020 -0.00378 0.00223 -0.00188 1.90760 A19 1.92890 0.00006 0.00011 0.00043 0.00053 1.92943 A20 1.92409 -0.00020 -0.00117 -0.00135 -0.00252 1.92157 A21 1.92860 0.00034 0.00053 0.00253 0.00306 1.93165 A22 1.90033 0.00003 -0.00051 0.00016 -0.00035 1.89998 A23 1.89612 -0.00018 0.00052 -0.00132 -0.00081 1.89530 A24 1.88487 -0.00005 0.00056 -0.00050 0.00006 1.88493 A25 1.77888 0.00006 0.00392 -0.00166 0.00367 1.78255 A26 1.76369 0.00040 0.00091 0.00470 0.00598 1.76966 A27 1.78340 -0.00016 0.00573 -0.00421 0.00274 1.78615 D1 1.04780 0.00009 0.00824 0.00221 0.01003 1.05782 D2 3.08647 0.00006 0.00541 0.00528 0.01115 3.09762 D3 -1.15140 0.00007 0.00792 0.00248 0.01036 -1.14104 D4 -3.13952 0.00002 0.00899 0.00035 0.00891 -3.13061 D5 -1.10085 -0.00001 0.00615 0.00343 0.01004 -1.09081 D6 0.94447 0.00001 0.00866 0.00063 0.00924 0.95371 D7 -1.04415 0.00005 0.00771 0.00169 0.00898 -1.03517 D8 0.99452 0.00001 0.00488 0.00476 0.01011 1.00463 D9 3.03984 0.00003 0.00738 0.00196 0.00931 3.04915 D10 -2.06045 0.00005 -0.00318 -0.00449 -0.00769 -2.06814 D11 0.13896 0.00006 -0.00905 -0.00059 -0.00981 0.12915 D12 2.16685 -0.00007 -0.01027 0.00133 -0.00886 2.15799 D13 2.09738 0.00014 -0.00475 -0.00437 -0.00915 2.08823 D14 -1.98640 0.00015 -0.01061 -0.00046 -0.01127 -1.99767 D15 0.04150 0.00002 -0.01183 0.00146 -0.01032 0.03118 D16 0.14112 0.00012 -0.00189 -0.00373 -0.00580 0.13532 D17 2.34053 0.00013 -0.00776 0.00017 -0.00792 2.33261 D18 -1.91476 -0.00000 -0.00898 0.00209 -0.00697 -1.92173 D19 -1.64444 -0.00028 0.00484 -0.00542 -0.00057 -1.64501 D20 0.49271 -0.00016 0.00503 -0.00305 0.00188 0.49459 D21 2.52696 -0.00026 0.00209 -0.00396 -0.00179 2.52517 D22 -0.95816 0.00004 -0.00018 0.00014 -0.00043 -0.95859 D23 1.14349 -0.00002 -0.00150 -0.00027 -0.00216 1.14133 D24 -3.05748 0.00000 -0.00122 -0.00014 -0.00175 -3.05924 D25 -3.13703 0.00006 0.00250 -0.00178 0.00064 -3.13640 D26 -1.03538 -0.00000 0.00117 -0.00218 -0.00109 -1.03647 D27 1.04683 0.00002 0.00145 -0.00205 -0.00069 1.04615 D28 1.05388 -0.00001 0.00427 -0.00416 0.00059 1.05446 D29 -3.12765 -0.00006 0.00294 -0.00456 -0.00114 -3.12880 D30 -1.04544 -0.00004 0.00322 -0.00443 -0.00074 -1.04618 D31 -0.56640 0.00027 0.01783 -0.00003 0.01709 -0.54932 D32 -2.71907 0.00072 0.02069 0.00330 0.02365 -2.69542 D33 1.45354 0.00041 0.02199 0.00004 0.02185 1.47539 D34 0.89734 -0.00006 -0.01714 0.00130 -0.01534 0.88200 D35 -0.86872 0.00025 0.00744 0.00114 0.00818 -0.86054 Item Value Threshold Converged? Maximum Force 0.001372 0.000450 NO RMS Force 0.000257 0.000300 YES Maximum Displacement 0.023032 0.001800 NO RMS Displacement 0.006831 0.001200 NO Predicted change in Energy=-2.763117D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004015 -0.246745 0.112439 2 6 0 -0.058229 0.277030 1.542143 3 6 0 1.333502 0.266042 2.259836 4 6 0 1.423486 -0.608052 3.500251 5 1 0 0.643202 -0.337179 4.218574 6 1 0 1.303234 -1.662168 3.227471 7 1 0 2.398404 -0.493046 3.984133 8 1 0 2.109870 -0.001517 1.529427 9 8 0 1.512966 1.626338 2.663466 10 8 0 0.820879 2.343870 1.625048 11 8 0 -0.455652 1.653051 1.600928 12 1 0 -0.809429 -0.256195 2.135909 13 1 0 0.345142 -1.286505 0.093513 14 1 0 -0.994604 -0.209724 -0.350872 15 1 0 0.683478 0.361169 -0.484511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523592 0.000000 3 C 2.581320 1.565924 0.000000 4 C 3.693991 2.610180 1.520121 0.000000 5 H 4.157813 2.834174 2.162648 1.094625 0.000000 6 H 3.662751 2.907645 2.157597 1.095458 1.781438 7 H 4.563145 3.548434 2.164124 1.094456 1.777637 8 H 2.556658 2.185957 1.099014 2.173282 3.081444 9 O 3.509617 2.355133 1.430220 2.387617 2.651462 10 O 3.111225 2.247562 2.232288 3.548713 3.734431 11 O 2.455362 1.433470 2.357759 3.500168 3.467070 12 H 2.177891 1.095987 2.209127 2.640293 2.540510 13 H 1.096981 2.169304 2.842571 3.637168 4.243370 14 H 1.094210 2.167311 3.530188 4.564754 4.855770 15 H 1.094786 2.159754 2.821883 4.167174 4.754822 6 7 8 9 10 6 H 0.000000 7 H 1.771660 0.000000 8 H 2.508341 2.520006 0.000000 9 O 3.343106 2.649519 2.071775 0.000000 10 O 4.341516 4.012725 2.677962 1.439496 0.000000 11 O 4.090232 4.293139 3.053623 2.237221 1.451670 12 H 2.762538 3.709748 2.992489 3.035748 3.111145 13 H 3.298599 4.470166 2.612912 4.056245 3.968822 14 H 4.493795 5.512264 3.635469 4.329580 3.704198 15 H 4.272798 4.862041 2.494411 3.492630 2.898314 11 12 13 14 15 11 O 0.000000 12 H 2.014096 0.000000 13 H 3.399200 2.562411 0.000000 14 H 2.751350 2.494099 1.775346 0.000000 15 H 2.704743 3.078395 1.778599 1.777565 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 -1.582087 -1.355845 -0.402583 2 6 0 -0.567024 -0.567051 0.415210 3 6 0 0.758858 -0.268829 -0.362749 4 6 0 2.020970 -0.860271 0.243911 5 1 0 2.129724 -0.545967 1.286786 6 1 0 1.979787 -1.954305 0.206221 7 1 0 2.905862 -0.535798 -0.312432 8 1 0 0.637405 -0.582792 -1.408937 9 8 0 0.866965 1.156188 -0.306438 10 8 0 -0.513468 1.564176 -0.296505 11 8 0 -1.049710 0.735747 0.768152 12 1 0 -0.357509 -1.056237 1.373326 13 1 0 -1.170660 -2.329371 -0.696424 14 1 0 -2.493855 -1.530210 0.176703 15 1 0 -1.845351 -0.802227 -1.309642 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4887109 2.8241983 1.8661446 Standard basis: 6-31G(d) (6D, 7F) There are 121 symmetry adapted cartesian basis functions of A symmetry. There are 121 symmetry adapted basis functions of A symmetry. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 338.0028246700 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= 121 RedAO= T EigKep= 2.30D-03 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 Initial guess from the checkpoint file: "/scratch/webmo-13362/508345/Gau-3766.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000158 -0.000269 0.000581 Ang= -0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -382.735398924 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000087573 0.000283443 0.000224684 2 6 0.000544910 -0.000722452 -0.000042673 3 6 -0.000140465 -0.000370407 -0.000542753 4 6 0.000090854 -0.000002606 0.000134799 5 1 0.000052733 0.000067353 -0.000094241 6 1 0.000040319 -0.000057197 0.000005581 7 1 -0.000035149 -0.000049207 0.000047411 8 1 -0.000097955 -0.000038111 0.000009397 9 8 -0.000355298 0.000424171 0.000472623 10 8 0.000362196 0.000025902 -0.000308137 11 8 -0.000372529 0.000620860 0.000120588 12 1 0.000006276 -0.000094136 -0.000064439 13 1 0.000005082 -0.000040943 0.000034934 14 1 -0.000004632 0.000027303 0.000027978 15 1 -0.000008769 -0.000073973 -0.000025751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000722452 RMS 0.000249183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000668269 RMS 0.000127983 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 8 9 10 11 DE= -2.03D-05 DEPred=-2.76D-05 R= 7.34D-01 TightC=F SS= 1.41D+00 RLast= 5.91D-02 DXNew= 2.9611D+00 1.7745D-01 Trust test= 7.34D-01 RLast= 5.91D-02 DXMaxT set to 1.76D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00147 0.00367 0.00454 0.03610 0.03951 Eigenvalues --- 0.04403 0.05484 0.05549 0.05641 0.05693 Eigenvalues --- 0.05767 0.06354 0.08262 0.08757 0.11473 Eigenvalues --- 0.15149 0.15996 0.16002 0.16040 0.16067 Eigenvalues --- 0.16333 0.16622 0.17490 0.19492 0.25007 Eigenvalues --- 0.28437 0.29430 0.30572 0.32142 0.33897 Eigenvalues --- 0.33916 0.33996 0.34132 0.34228 0.34496 Eigenvalues --- 0.34549 0.35056 0.39481 0.40449 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 RFO step: Lambda=-1.27972770D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.96444 0.35242 -0.35649 0.00749 0.03214 Iteration 1 RMS(Cart)= 0.00750597 RMS(Int)= 0.00005205 Iteration 2 RMS(Cart)= 0.00003693 RMS(Int)= 0.00004108 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87917 -0.00032 0.00014 -0.00114 -0.00099 2.87818 R2 2.07299 0.00004 -0.00015 0.00023 0.00008 2.07308 R3 2.06776 -0.00001 0.00004 -0.00007 -0.00003 2.06773 R4 2.06885 -0.00003 0.00016 -0.00016 0.00000 2.06885 R5 2.95917 -0.00027 0.00109 -0.00161 -0.00046 2.95871 R6 2.70887 0.00067 0.00112 0.00111 0.00225 2.71111 R7 2.07112 0.00001 -0.00035 0.00030 -0.00005 2.07106 R8 2.87261 0.00011 -0.00010 0.00052 0.00042 2.87303 R9 2.07684 -0.00007 0.00004 -0.00027 -0.00023 2.07661 R10 2.70272 0.00048 -0.00069 0.00089 0.00021 2.70293 R11 2.06854 -0.00008 0.00048 -0.00059 -0.00011 2.06843 R12 2.07012 0.00005 -0.00000 0.00017 0.00017 2.07029 R13 2.06822 -0.00002 0.00020 -0.00025 -0.00005 2.06817 R14 2.72025 0.00004 0.00072 -0.00135 -0.00066 2.71959 R15 2.74326 0.00012 0.00085 0.00039 0.00119 2.74445 A1 1.93196 -0.00006 0.00003 -0.00059 -0.00057 1.93139 A2 1.93209 -0.00006 0.00022 -0.00041 -0.00019 1.93190 A3 1.92103 0.00012 -0.00023 0.00109 0.00086 1.92190 A4 1.88905 0.00004 0.00023 -0.00019 0.00004 1.88910 A5 1.89340 -0.00002 0.00005 -0.00008 -0.00004 1.89336 A6 1.89530 -0.00001 -0.00030 0.00018 -0.00012 1.89518 A7 1.97799 0.00017 0.00042 0.00024 0.00061 1.97860 A8 1.95881 -0.00010 0.00134 -0.00179 -0.00050 1.95830 A9 1.94498 -0.00009 -0.00026 -0.00041 -0.00064 1.94434 A10 1.80734 -0.00001 -0.00130 0.00135 0.00018 1.80752 A11 1.93633 -0.00004 -0.00011 -0.00018 -0.00031 1.93603 A12 1.82842 0.00006 -0.00018 0.00093 0.00072 1.82914 A13 2.01599 0.00003 -0.00139 0.00163 0.00015 2.01614 A14 1.90175 0.00003 0.00118 -0.00121 -0.00003 1.90172 A15 1.80718 -0.00003 -0.00037 -0.00123 -0.00146 1.80572 A16 1.93961 -0.00003 -0.00132 0.00146 0.00016 1.93977 A17 1.88514 -0.00006 0.00047 0.00010 0.00053 1.88566 A18 1.90760 0.00006 0.00170 -0.00106 0.00061 1.90821 A19 1.92943 -0.00016 0.00033 -0.00092 -0.00060 1.92882 A20 1.92157 0.00005 -0.00168 0.00161 -0.00007 1.92150 A21 1.93165 0.00012 0.00166 -0.00064 0.00101 1.93267 A22 1.89998 0.00006 -0.00019 0.00028 0.00008 1.90007 A23 1.89530 -0.00000 -0.00012 -0.00006 -0.00019 1.89511 A24 1.88493 -0.00007 0.00001 -0.00025 -0.00024 1.88469 A25 1.78255 0.00001 -0.00350 0.00093 -0.00244 1.78011 A26 1.76966 -0.00013 -0.00162 -0.00005 -0.00161 1.76805 A27 1.78615 -0.00007 0.00122 -0.00112 0.00024 1.78639 D1 1.05782 0.00002 0.00049 0.00151 0.00196 1.05978 D2 3.09762 0.00005 0.00004 0.00217 0.00225 3.09987 D3 -1.14104 0.00001 0.00051 0.00190 0.00241 -1.13863 D4 -3.13061 -0.00001 0.00095 0.00061 0.00152 -3.12909 D5 -1.09081 0.00002 0.00049 0.00127 0.00181 -1.08900 D6 0.95371 -0.00002 0.00096 0.00101 0.00197 0.95568 D7 -1.03517 0.00001 0.00057 0.00129 0.00181 -1.03336 D8 1.00463 0.00004 0.00011 0.00195 0.00210 1.00673 D9 3.04915 -0.00000 0.00058 0.00168 0.00226 3.05141 D10 -2.06814 -0.00005 0.01479 -0.00117 0.01363 -2.05451 D11 0.12915 -0.00004 0.01291 0.00105 0.01393 0.14308 D12 2.15799 0.00003 0.01519 -0.00132 0.01388 2.17187 D13 2.08823 -0.00001 0.01378 0.00000 0.01379 2.10202 D14 -1.99767 0.00000 0.01190 0.00221 0.01409 -1.98358 D15 0.03118 0.00007 0.01418 -0.00015 0.01404 0.04522 D16 0.13532 -0.00006 0.01470 -0.00168 0.01300 0.14832 D17 2.33261 -0.00005 0.01281 0.00053 0.01331 2.34591 D18 -1.92173 0.00002 0.01510 -0.00183 0.01325 -1.90848 D19 -1.64501 -0.00009 -0.00938 -0.00032 -0.00969 -1.65470 D20 0.49459 0.00006 -0.00897 -0.00015 -0.00912 0.48548 D21 2.52517 0.00004 -0.00969 0.00058 -0.00910 2.51607 D22 -0.95859 0.00002 -0.00126 -0.00025 -0.00154 -0.96013 D23 1.14133 0.00003 -0.00239 0.00055 -0.00187 1.13947 D24 -3.05924 0.00005 -0.00240 0.00086 -0.00157 -3.06080 D25 -3.13640 -0.00001 -0.00060 -0.00114 -0.00175 -3.13815 D26 -1.03647 -0.00001 -0.00172 -0.00035 -0.00208 -1.03855 D27 1.04615 0.00002 -0.00173 -0.00003 -0.00178 1.04437 D28 1.05446 -0.00004 -0.00220 -0.00077 -0.00292 1.05154 D29 -3.12880 -0.00003 -0.00332 0.00002 -0.00325 -3.13205 D30 -1.04618 -0.00001 -0.00333 0.00034 -0.00295 -1.04913 D31 -0.54932 -0.00020 -0.01332 -0.00025 -0.01365 -0.56297 D32 -2.69542 -0.00019 -0.01175 -0.00152 -0.01330 -2.70872 D33 1.47539 -0.00016 -0.01141 -0.00273 -0.01417 1.46123 D34 0.88200 0.00022 0.00786 0.00056 0.00845 0.89045 D35 -0.86054 -0.00013 0.00079 0.00041 0.00116 -0.85938 Item Value Threshold Converged? Maximum Force 0.000668 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.023846 0.001800 NO RMS Displacement 0.007508 0.001200 NO Predicted change in Energy=-6.342163D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004240 -0.251026 0.115511 2 6 0 -0.058113 0.280752 1.541709 3 6 0 1.332459 0.270638 2.261127 4 6 0 1.424422 -0.611041 3.496291 5 1 0 0.642965 -0.346336 4.215549 6 1 0 1.306810 -1.663805 3.216855 7 1 0 2.398535 -0.497128 3.981990 8 1 0 2.110784 0.011102 1.530091 9 8 0 1.504051 1.629553 2.673139 10 8 0 0.825593 2.347337 1.626419 11 8 0 -0.452825 1.659135 1.591802 12 1 0 -0.810916 -0.247893 2.137487 13 1 0 0.340443 -1.292425 0.103482 14 1 0 -0.994171 -0.212587 -0.349058 15 1 0 0.686438 0.350093 -0.484639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523066 0.000000 3 C 2.581194 1.565680 0.000000 4 C 3.687866 2.610287 1.520344 0.000000 5 H 4.151900 2.834462 2.162366 1.094566 0.000000 6 H 3.651456 2.906963 2.157810 1.095549 1.781517 7 H 4.558898 3.548970 2.165030 1.094430 1.777445 8 H 2.557943 2.185626 1.098892 2.173499 3.081224 9 O 3.514680 2.353668 1.430331 2.388343 2.650403 10 O 3.118165 2.249196 2.229898 3.550637 3.740698 11 O 2.455478 1.434658 2.358634 3.507824 3.479471 12 H 2.176952 1.095960 2.208668 2.641015 2.538071 13 H 1.097025 2.168462 2.843007 3.626354 4.230331 14 H 1.094196 2.166699 3.529841 4.560160 4.851159 15 H 1.094788 2.159919 2.821859 4.161274 4.751702 6 7 8 9 10 6 H 0.000000 7 H 1.771561 0.000000 8 H 2.509354 2.520497 0.000000 9 O 3.343761 2.652539 2.072213 0.000000 10 O 4.341695 4.014205 2.668144 1.439146 0.000000 11 O 4.096223 4.300316 3.048264 2.235962 1.452299 12 H 2.766696 3.710106 2.995386 3.028332 3.110397 13 H 3.280987 4.462181 2.620782 4.061412 3.975245 14 H 4.485118 5.509028 3.636205 4.332235 3.710425 15 H 4.259308 4.857967 2.490545 3.503865 2.909453 11 12 13 14 15 11 O 0.000000 12 H 2.015628 0.000000 13 H 3.399422 2.560049 0.000000 14 H 2.750151 2.493538 1.775398 0.000000 15 H 2.706126 3.078181 1.778613 1.777480 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 -1.576244 -1.363909 -0.399880 2 6 0 -0.566944 -0.565787 0.415010 3 6 0 0.758992 -0.264930 -0.361350 4 6 0 2.020638 -0.862108 0.241206 5 1 0 2.130540 -0.552832 1.285402 6 1 0 1.976870 -1.955947 0.198453 7 1 0 2.906280 -0.537402 -0.313754 8 1 0 0.636622 -0.571929 -1.409368 9 8 0 0.867792 1.159707 -0.294887 10 8 0 -0.512892 1.565678 -0.301104 11 8 0 -1.057898 0.737350 0.760034 12 1 0 -0.356859 -1.049285 1.375855 13 1 0 -1.159639 -2.337718 -0.685536 14 1 0 -2.488698 -1.538123 0.178344 15 1 0 -1.839787 -0.818235 -1.311660 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4827102 2.8297963 1.8623879 Standard basis: 6-31G(d) (6D, 7F) There are 121 symmetry adapted cartesian basis functions of A symmetry. There are 121 symmetry adapted basis functions of A symmetry. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 337.9533973621 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= 121 RedAO= T EigKep= 2.30D-03 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 Initial guess from the checkpoint file: "/scratch/webmo-13362/508345/Gau-3766.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000239 0.000742 -0.000720 Ang= 0.12 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -382.735405759 A.U. after 10 cycles NFock= 10 Conv=0.83D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000055035 0.000178172 0.000067524 2 6 0.000417098 -0.000312668 0.000030223 3 6 -0.000295240 -0.000270638 -0.000172289 4 6 -0.000000679 0.000038640 0.000034392 5 1 0.000020026 0.000018267 -0.000041719 6 1 0.000013644 0.000018409 0.000013266 7 1 -0.000000400 0.000011779 -0.000028791 8 1 -0.000017321 0.000037229 -0.000007168 9 8 0.000098912 0.000300613 0.000131350 10 8 0.000125087 -0.000121135 0.000112028 11 8 -0.000256812 0.000221549 -0.000115677 12 1 -0.000040231 -0.000023531 -0.000007425 13 1 -0.000003751 -0.000046146 -0.000013672 14 1 0.000001730 -0.000005486 0.000003515 15 1 -0.000007029 -0.000045055 -0.000005558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000417098 RMS 0.000133836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000247251 RMS 0.000060908 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 8 9 10 11 12 DE= -6.84D-06 DEPred=-6.34D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 5.18D-02 DXNew= 2.9611D+00 1.5543D-01 Trust test= 1.08D+00 RLast= 5.18D-02 DXMaxT set to 1.76D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00141 0.00369 0.00432 0.03581 0.03959 Eigenvalues --- 0.04367 0.05471 0.05559 0.05643 0.05666 Eigenvalues --- 0.05762 0.06355 0.08293 0.08747 0.12622 Eigenvalues --- 0.14317 0.15987 0.16009 0.16038 0.16085 Eigenvalues --- 0.16297 0.16594 0.17632 0.19584 0.25347 Eigenvalues --- 0.28698 0.29657 0.30142 0.30899 0.33913 Eigenvalues --- 0.33958 0.33997 0.34134 0.34205 0.34495 Eigenvalues --- 0.34555 0.34765 0.37808 0.39732 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 RFO step: Lambda=-1.88944088D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.48267 -0.35751 -0.15303 0.00293 0.04110 RFO-DIIS coefs: -0.01615 Iteration 1 RMS(Cart)= 0.00244890 RMS(Int)= 0.00002765 Iteration 2 RMS(Cart)= 0.00000455 RMS(Int)= 0.00002737 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002737 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87818 -0.00008 -0.00064 0.00023 -0.00042 2.87776 R2 2.07308 0.00004 0.00001 0.00016 0.00017 2.07325 R3 2.06773 -0.00000 -0.00002 -0.00000 -0.00002 2.06772 R4 2.06885 -0.00003 -0.00000 -0.00007 -0.00007 2.06878 R5 2.95871 -0.00016 -0.00030 -0.00045 -0.00079 2.95792 R6 2.71111 0.00023 0.00136 -0.00015 0.00120 2.71232 R7 2.07106 0.00003 -0.00008 0.00016 0.00008 2.07114 R8 2.87303 -0.00007 0.00041 -0.00066 -0.00026 2.87278 R9 2.07661 -0.00002 -0.00016 0.00005 -0.00011 2.07650 R10 2.70293 0.00025 0.00032 0.00034 0.00064 2.70357 R11 2.06843 -0.00004 -0.00005 -0.00006 -0.00010 2.06833 R12 2.07029 -0.00002 0.00013 -0.00018 -0.00005 2.07024 R13 2.06817 -0.00001 -0.00004 0.00000 -0.00004 2.06813 R14 2.71959 -0.00007 -0.00034 -0.00056 -0.00088 2.71871 R15 2.74445 0.00008 0.00002 0.00072 0.00079 2.74523 A1 1.93139 0.00001 -0.00057 0.00061 0.00004 1.93142 A2 1.93190 -0.00001 -0.00023 0.00009 -0.00014 1.93176 A3 1.92190 0.00005 0.00081 -0.00027 0.00054 1.92244 A4 1.88910 -0.00001 0.00007 -0.00033 -0.00026 1.88884 A5 1.89336 -0.00003 0.00002 -0.00016 -0.00015 1.89321 A6 1.89518 -0.00001 -0.00009 0.00005 -0.00005 1.89513 A7 1.97860 0.00006 0.00049 0.00035 0.00088 1.97948 A8 1.95830 -0.00006 -0.00047 -0.00020 -0.00065 1.95766 A9 1.94434 -0.00003 -0.00014 -0.00022 -0.00039 1.94395 A10 1.80752 0.00001 0.00036 -0.00023 0.00005 1.80757 A11 1.93603 0.00001 -0.00038 0.00053 0.00016 1.93619 A12 1.82914 0.00000 0.00013 -0.00026 -0.00011 1.82903 A13 2.01614 0.00005 -0.00046 0.00096 0.00055 2.01670 A14 1.90172 -0.00005 0.00014 -0.00027 -0.00013 1.90159 A15 1.80572 0.00008 -0.00045 0.00066 0.00012 1.80584 A16 1.93977 0.00003 0.00048 -0.00017 0.00029 1.94006 A17 1.88566 -0.00010 0.00004 -0.00074 -0.00067 1.88499 A18 1.90821 -0.00001 0.00022 -0.00046 -0.00023 1.90798 A19 1.92882 -0.00004 -0.00027 -0.00009 -0.00036 1.92846 A20 1.92150 0.00003 -0.00015 0.00033 0.00017 1.92167 A21 1.93267 -0.00004 0.00074 -0.00087 -0.00013 1.93254 A22 1.90007 0.00002 0.00006 0.00014 0.00020 1.90027 A23 1.89511 0.00003 -0.00024 0.00037 0.00014 1.89525 A24 1.88469 0.00000 -0.00014 0.00014 -0.00000 1.88469 A25 1.78011 -0.00011 -0.00068 -0.00049 -0.00126 1.77885 A26 1.76805 0.00011 -0.00001 0.00033 0.00030 1.76835 A27 1.78639 -0.00009 -0.00008 -0.00007 -0.00023 1.78616 D1 1.05978 0.00002 0.00176 0.00066 0.00245 1.06224 D2 3.09987 0.00004 0.00224 0.00046 0.00267 3.10254 D3 -1.13863 -0.00002 0.00200 -0.00015 0.00186 -1.13678 D4 -3.12909 0.00000 0.00133 0.00071 0.00206 -3.12703 D5 -1.08900 0.00002 0.00180 0.00051 0.00227 -1.08673 D6 0.95568 -0.00003 0.00156 -0.00010 0.00147 0.95714 D7 -1.03336 0.00001 0.00159 0.00065 0.00226 -1.03109 D8 1.00673 0.00003 0.00206 0.00045 0.00248 1.00921 D9 3.05141 -0.00002 0.00183 -0.00016 0.00167 3.05308 D10 -2.05451 -0.00006 0.00415 -0.00038 0.00377 -2.05074 D11 0.14308 -0.00002 0.00457 -0.00010 0.00448 0.14756 D12 2.17187 -0.00001 0.00465 -0.00042 0.00422 2.17609 D13 2.10202 -0.00003 0.00421 -0.00017 0.00404 2.10606 D14 -1.98358 0.00001 0.00463 0.00011 0.00475 -1.97883 D15 0.04522 0.00002 0.00470 -0.00021 0.00449 0.04971 D16 0.14832 -0.00004 0.00403 0.00003 0.00407 0.15239 D17 2.34591 -0.00001 0.00445 0.00030 0.00478 2.35069 D18 -1.90848 -0.00000 0.00453 -0.00001 0.00452 -1.90396 D19 -1.65470 -0.00010 -0.00397 -0.00025 -0.00422 -1.65892 D20 0.48548 -0.00005 -0.00340 -0.00009 -0.00348 0.48199 D21 2.51607 -0.00003 -0.00362 0.00030 -0.00333 2.51274 D22 -0.96013 -0.00003 -0.00048 -0.00065 -0.00111 -0.96124 D23 1.13947 -0.00002 -0.00069 -0.00032 -0.00098 1.13848 D24 -3.06080 -0.00002 -0.00050 -0.00049 -0.00096 -3.06176 D25 -3.13815 -0.00003 -0.00073 -0.00090 -0.00162 -3.13976 D26 -1.03855 -0.00002 -0.00093 -0.00057 -0.00149 -1.04004 D27 1.04437 -0.00002 -0.00074 -0.00074 -0.00147 1.04290 D28 1.05154 0.00003 -0.00130 0.00024 -0.00109 1.05045 D29 -3.13205 0.00004 -0.00151 0.00057 -0.00097 -3.13302 D30 -1.04913 0.00004 -0.00131 0.00040 -0.00094 -1.05007 D31 -0.56297 -0.00000 -0.00426 0.00022 -0.00399 -0.56696 D32 -2.70872 -0.00006 -0.00350 -0.00089 -0.00436 -2.71308 D33 1.46123 -0.00002 -0.00423 0.00004 -0.00418 1.45704 D34 0.89045 0.00001 0.00256 -0.00041 0.00212 0.89257 D35 -0.85938 -0.00002 0.00083 -0.00010 0.00076 -0.85862 Item Value Threshold Converged? Maximum Force 0.000247 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.008293 0.001800 NO RMS Displacement 0.002449 0.001200 NO Predicted change in Energy=-9.252400D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004406 -0.252359 0.116100 2 6 0 -0.057813 0.281330 1.541366 3 6 0 1.331858 0.271816 2.261625 4 6 0 1.424892 -0.611681 3.495242 5 1 0 0.643360 -0.348470 4.214884 6 1 0 1.308172 -1.664124 3.214335 7 1 0 2.399031 -0.497569 3.980796 8 1 0 2.111034 0.015396 1.530482 9 8 0 1.501179 1.630363 2.676952 10 8 0 0.827045 2.348009 1.627989 11 8 0 -0.452129 1.660585 1.588718 12 1 0 -0.811463 -0.245856 2.137441 13 1 0 0.337232 -1.294874 0.105634 14 1 0 -0.993986 -0.211902 -0.349024 15 1 0 0.688228 0.345704 -0.484784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522846 0.000000 3 C 2.581402 1.565263 0.000000 4 C 3.686544 2.610271 1.520209 0.000000 5 H 4.150767 2.834782 2.161944 1.094512 0.000000 6 H 3.648973 2.906808 2.157796 1.095522 1.781578 7 H 4.557687 3.548744 2.164800 1.094408 1.777472 8 H 2.558760 2.185117 1.098834 2.173545 3.080986 9 O 3.517015 2.353700 1.430670 2.387924 2.648937 10 O 3.120742 2.249808 2.228656 3.550186 3.741225 11 O 2.455283 1.435295 2.358833 3.510162 3.483266 12 H 2.176512 1.096002 2.208445 2.641730 2.538269 13 H 1.097116 2.168364 2.844660 3.624803 4.227922 14 H 1.094188 2.166397 3.529734 4.559516 4.850650 15 H 1.094752 2.160093 2.821786 4.159311 4.750870 6 7 8 9 10 6 H 0.000000 7 H 1.771521 0.000000 8 H 2.510127 2.519944 0.000000 9 O 3.343602 2.652214 2.072302 0.000000 10 O 4.341105 4.012998 2.664436 1.438679 0.000000 11 O 4.098168 4.302183 3.046284 2.236198 1.452714 12 H 2.768400 3.710605 2.996271 3.026481 3.110046 13 H 3.277665 4.461344 2.625523 4.064906 3.978451 14 H 4.484017 5.508313 3.636668 4.333166 3.711856 15 H 4.255258 4.855858 2.488930 3.508249 2.914155 11 12 13 14 15 11 O 0.000000 12 H 2.016120 0.000000 13 H 3.399613 2.558940 0.000000 14 H 2.748575 2.493387 1.775299 0.000000 15 H 2.707164 3.078162 1.778563 1.777414 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 -1.577127 -1.363946 -0.398945 2 6 0 -0.567895 -0.564818 0.414631 3 6 0 0.758423 -0.265140 -0.360687 4 6 0 2.019156 -0.865366 0.240409 5 1 0 2.130036 -0.557100 1.284743 6 1 0 1.973385 -1.959056 0.196626 7 1 0 2.904992 -0.541728 -0.314824 8 1 0 0.635336 -0.569391 -1.409361 9 8 0 0.870373 1.159449 -0.291193 10 8 0 -0.509370 1.566857 -0.302426 11 8 0 -1.059641 0.739366 0.757215 12 1 0 -0.358871 -1.046712 1.376560 13 1 0 -1.161677 -2.339478 -0.680728 14 1 0 -2.490499 -1.534991 0.178760 15 1 0 -1.838937 -0.821304 -1.312990 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4813933 2.8312512 1.8610625 Standard basis: 6-31G(d) (6D, 7F) There are 121 symmetry adapted cartesian basis functions of A symmetry. There are 121 symmetry adapted basis functions of A symmetry. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 337.9364933149 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= 121 RedAO= T EigKep= 2.30D-03 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 Initial guess from the checkpoint file: "/scratch/webmo-13362/508345/Gau-3766.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000110 0.000263 0.000599 Ang= 0.08 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) = -382.735406824 A.U. after 8 cycles NFock= 8 Conv=0.91D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008744 0.000027203 -0.000002297 2 6 0.000139543 -0.000014592 0.000080076 3 6 -0.000123520 -0.000176090 0.000012355 4 6 -0.000011936 -0.000022429 0.000000669 5 1 0.000000603 -0.000009390 -0.000001494 6 1 -0.000000198 0.000002729 0.000022937 7 1 0.000003200 0.000014581 -0.000017832 8 1 0.000016014 0.000034682 -0.000008230 9 8 0.000028825 0.000055463 -0.000080670 10 8 -0.000013357 0.000092379 0.000068688 11 8 -0.000035062 0.000024857 -0.000085160 12 1 -0.000007724 -0.000017682 0.000011771 13 1 -0.000006136 -0.000004884 -0.000007737 14 1 -0.000001736 -0.000002000 0.000009006 15 1 0.000002740 -0.000004827 -0.000002082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000176090 RMS 0.000049525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000098707 RMS 0.000026692 Search for a local minimum. Step number 13 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 DE= -1.07D-06 DEPred=-9.25D-07 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.83D-02 DXNew= 2.9611D+00 5.4819D-02 Trust test= 1.15D+00 RLast= 1.83D-02 DXMaxT set to 1.76D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00136 0.00368 0.00412 0.03617 0.03959 Eigenvalues --- 0.04195 0.05508 0.05552 0.05645 0.05659 Eigenvalues --- 0.05869 0.06359 0.08163 0.09035 0.11236 Eigenvalues --- 0.14991 0.15883 0.16010 0.16045 0.16135 Eigenvalues --- 0.16242 0.16656 0.17670 0.21139 0.23555 Eigenvalues --- 0.28932 0.29649 0.30695 0.30859 0.33907 Eigenvalues --- 0.33924 0.34000 0.34136 0.34202 0.34479 Eigenvalues --- 0.34504 0.34574 0.36934 0.39743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 RFO step: Lambda=-3.77049571D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.16449 -0.04912 -0.07812 -0.08544 0.05584 RFO-DIIS coefs: -0.00463 -0.00303 Iteration 1 RMS(Cart)= 0.00044827 RMS(Int)= 0.00000194 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87776 -0.00000 -0.00022 0.00014 -0.00008 2.87768 R2 2.07325 0.00000 0.00005 -0.00002 0.00003 2.07328 R3 2.06772 -0.00000 -0.00001 0.00000 -0.00001 2.06771 R4 2.06878 -0.00000 -0.00003 0.00003 -0.00001 2.06877 R5 2.95792 -0.00010 -0.00035 -0.00023 -0.00057 2.95734 R6 2.71232 0.00007 0.00039 -0.00004 0.00034 2.71266 R7 2.07114 0.00002 0.00003 0.00003 0.00006 2.07120 R8 2.87278 0.00001 0.00007 -0.00007 -0.00001 2.87277 R9 2.07650 0.00001 -0.00006 0.00008 0.00002 2.07651 R10 2.70357 0.00009 0.00021 0.00017 0.00038 2.70396 R11 2.06833 -0.00000 -0.00008 0.00007 -0.00002 2.06831 R12 2.07024 -0.00001 0.00003 -0.00006 -0.00003 2.07020 R13 2.06813 -0.00000 -0.00004 0.00003 -0.00001 2.06812 R14 2.71871 0.00000 -0.00018 0.00011 -0.00006 2.71865 R15 2.74523 0.00002 -0.00014 0.00018 0.00004 2.74527 A1 1.93142 0.00001 -0.00012 0.00022 0.00010 1.93152 A2 1.93176 -0.00002 -0.00011 -0.00008 -0.00019 1.93157 A3 1.92244 0.00001 0.00029 -0.00013 0.00017 1.92261 A4 1.88884 -0.00000 -0.00006 -0.00004 -0.00010 1.88874 A5 1.89321 -0.00001 -0.00001 0.00000 -0.00001 1.89320 A6 1.89513 0.00001 -0.00000 0.00003 0.00003 1.89516 A7 1.97948 -0.00000 0.00023 -0.00003 0.00020 1.97968 A8 1.95766 -0.00003 -0.00033 -0.00000 -0.00033 1.95733 A9 1.94395 0.00001 -0.00004 -0.00004 -0.00008 1.94387 A10 1.80757 0.00004 0.00018 0.00012 0.00029 1.80786 A11 1.93619 -0.00001 -0.00008 0.00006 -0.00002 1.93617 A12 1.82903 -0.00000 0.00003 -0.00010 -0.00007 1.82896 A13 2.01670 0.00003 0.00001 0.00020 0.00022 2.01691 A14 1.90159 -0.00001 -0.00006 0.00012 0.00006 1.90164 A15 1.80584 -0.00003 0.00003 -0.00008 -0.00006 1.80578 A16 1.94006 -0.00000 0.00029 -0.00011 0.00018 1.94024 A17 1.88499 0.00002 -0.00000 -0.00017 -0.00017 1.88482 A18 1.90798 -0.00002 -0.00030 0.00003 -0.00027 1.90771 A19 1.92846 0.00001 -0.00016 0.00013 -0.00003 1.92843 A20 1.92167 0.00004 0.00019 0.00006 0.00025 1.92192 A21 1.93254 -0.00004 -0.00005 -0.00020 -0.00025 1.93228 A22 1.90027 -0.00002 0.00006 -0.00007 -0.00001 1.90026 A23 1.89525 0.00001 -0.00001 0.00005 0.00004 1.89529 A24 1.88469 0.00000 -0.00002 0.00003 0.00001 1.88470 A25 1.77885 0.00007 0.00019 0.00025 0.00044 1.77929 A26 1.76835 -0.00004 0.00030 -0.00018 0.00011 1.76846 A27 1.78616 0.00003 -0.00009 0.00021 0.00012 1.78628 D1 1.06224 -0.00000 0.00095 -0.00005 0.00091 1.06314 D2 3.10254 0.00002 0.00110 0.00009 0.00119 3.10373 D3 -1.13678 0.00000 0.00090 -0.00007 0.00084 -1.13594 D4 -3.12703 -0.00001 0.00073 -0.00001 0.00072 -3.12631 D5 -1.08673 0.00001 0.00089 0.00012 0.00100 -1.08572 D6 0.95714 -0.00001 0.00068 -0.00003 0.00065 0.95780 D7 -1.03109 -0.00001 0.00085 -0.00011 0.00075 -1.03035 D8 1.00921 0.00001 0.00101 0.00003 0.00103 1.01024 D9 3.05308 -0.00000 0.00081 -0.00013 0.00068 3.05376 D10 -2.05074 -0.00001 -0.00045 -0.00005 -0.00049 -2.05123 D11 0.14756 0.00001 -0.00010 0.00006 -0.00004 0.14752 D12 2.17609 -0.00003 -0.00047 0.00011 -0.00036 2.17574 D13 2.10606 0.00001 -0.00029 -0.00011 -0.00040 2.10566 D14 -1.97883 0.00002 0.00006 0.00000 0.00006 -1.97877 D15 0.04971 -0.00001 -0.00031 0.00005 -0.00026 0.04945 D16 0.15239 -0.00001 -0.00038 -0.00008 -0.00046 0.15193 D17 2.35069 0.00001 -0.00004 0.00003 -0.00000 2.35069 D18 -1.90396 -0.00003 -0.00040 0.00008 -0.00032 -1.90428 D19 -1.65892 -0.00002 -0.00029 -0.00019 -0.00049 -1.65941 D20 0.48199 -0.00002 -0.00008 -0.00015 -0.00023 0.48176 D21 2.51274 -0.00001 -0.00008 -0.00008 -0.00016 2.51258 D22 -0.96124 0.00000 -0.00014 0.00023 0.00008 -0.96116 D23 1.13848 0.00001 -0.00005 0.00026 0.00021 1.13869 D24 -3.06176 0.00001 0.00000 0.00021 0.00022 -3.06155 D25 -3.13976 -0.00001 -0.00031 -0.00001 -0.00032 -3.14009 D26 -1.04004 -0.00001 -0.00022 0.00003 -0.00020 -1.04024 D27 1.04290 -0.00001 -0.00016 -0.00002 -0.00019 1.04271 D28 1.05045 -0.00000 -0.00011 0.00012 0.00001 1.05046 D29 -3.13302 0.00000 -0.00002 0.00016 0.00014 -3.13288 D30 -1.05007 0.00000 0.00004 0.00011 0.00015 -1.04992 D31 -0.56696 0.00002 0.00053 0.00004 0.00058 -0.56638 D32 -2.71308 -0.00000 0.00051 -0.00007 0.00044 -2.71264 D33 1.45704 -0.00001 0.00034 0.00015 0.00049 1.45754 D34 0.89257 -0.00006 -0.00050 -0.00030 -0.00080 0.89176 D35 -0.85862 0.00007 0.00041 0.00036 0.00077 -0.85785 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.001892 0.001800 NO RMS Displacement 0.000448 0.001200 YES Predicted change in Energy=-1.854450D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004358 -0.252248 0.115970 2 6 0 -0.057569 0.281070 1.541337 3 6 0 1.331793 0.271481 2.261532 4 6 0 1.424927 -0.611662 3.495390 5 1 0 0.643433 -0.348237 4.214982 6 1 0 1.308366 -1.664252 3.215035 7 1 0 2.399115 -0.497107 3.980726 8 1 0 2.111069 0.015225 1.530423 9 8 0 1.501185 1.630264 2.676754 10 8 0 0.826619 2.348303 1.628382 11 8 0 -0.452304 1.660396 1.588647 12 1 0 -0.811237 -0.246274 2.137305 13 1 0 0.336381 -1.295070 0.105164 14 1 0 -0.993928 -0.210900 -0.349090 15 1 0 0.688743 0.345381 -0.484801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522803 0.000000 3 C 2.581284 1.564959 0.000000 4 C 3.686802 2.610188 1.520204 0.000000 5 H 4.150993 2.834749 2.161910 1.094503 0.000000 6 H 3.649823 2.907115 2.157957 1.095505 1.781551 7 H 4.557738 3.548447 2.164609 1.094403 1.777487 8 H 2.558759 2.184898 1.098844 2.173677 3.081057 9 O 3.516834 2.353552 1.430872 2.387930 2.648839 10 O 3.121021 2.250070 2.229186 3.550364 3.741041 11 O 2.455125 1.435478 2.358996 3.510258 3.483229 12 H 2.176438 1.096031 2.208184 2.641653 2.538346 13 H 1.097132 2.168411 2.845145 3.625688 4.228637 14 H 1.094185 2.166222 3.529450 4.559769 4.850831 15 H 1.094748 2.160174 2.821581 4.159304 4.750906 6 7 8 9 10 6 H 0.000000 7 H 1.771509 0.000000 8 H 2.510556 2.519809 0.000000 9 O 3.343764 2.651854 2.072289 0.000000 10 O 4.341675 4.012808 2.665082 1.438647 0.000000 11 O 4.098583 4.302030 3.046451 2.236293 1.452735 12 H 2.768552 3.710456 2.996090 3.026499 3.110210 13 H 3.279078 4.462241 2.626357 4.065393 3.979283 14 H 4.485062 5.508354 3.636579 4.332575 3.711375 15 H 4.255742 4.855521 2.488602 3.508050 2.914832 11 12 13 14 15 11 O 0.000000 12 H 2.016247 0.000000 13 H 3.399636 2.558631 0.000000 14 H 2.747714 2.493348 1.775245 0.000000 15 H 2.707479 3.078219 1.778565 1.777428 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 -1.577084 -1.364024 -0.398928 2 6 0 -0.567659 -0.565008 0.414439 3 6 0 0.758430 -0.265417 -0.360693 4 6 0 2.019390 -0.865035 0.240523 5 1 0 2.130170 -0.556421 1.284756 6 1 0 1.974299 -1.958747 0.197048 7 1 0 2.904939 -0.540987 -0.314917 8 1 0 0.635416 -0.569638 -1.409395 9 8 0 0.870133 1.159409 -0.291500 10 8 0 -0.509490 1.567126 -0.302105 11 8 0 -1.059809 0.739181 0.757185 12 1 0 -0.358646 -1.046934 1.376388 13 1 0 -1.162219 -2.340023 -0.680013 14 1 0 -2.490588 -1.534207 0.178817 15 1 0 -1.838508 -0.821870 -1.313368 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4812923 2.8311040 1.8609367 Standard basis: 6-31G(d) (6D, 7F) There are 121 symmetry adapted cartesian basis functions of A symmetry. There are 121 symmetry adapted basis functions of A symmetry. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 337.9289111094 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= 121 RedAO= T EigKep= 2.30D-03 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 Initial guess from the checkpoint file: "/scratch/webmo-13362/508345/Gau-3766.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000013 -0.000009 -0.000052 Ang= 0.01 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) = -382.735407049 A.U. after 7 cycles NFock= 7 Conv=0.83D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002958 -0.000017056 -0.000020270 2 6 0.000003834 0.000041873 0.000034514 3 6 -0.000045358 -0.000023002 -0.000009090 4 6 0.000004174 -0.000000498 -0.000001844 5 1 -0.000001117 -0.000006343 0.000001664 6 1 -0.000001362 -0.000001235 0.000003827 7 1 0.000001218 0.000005568 -0.000002930 8 1 0.000009991 0.000008330 0.000006234 9 8 0.000028514 0.000024286 -0.000017949 10 8 0.000003263 0.000000155 0.000037316 11 8 -0.000006759 -0.000037444 -0.000033644 12 1 -0.000000782 -0.000003157 0.000000700 13 1 0.000000059 0.000004460 -0.000001485 14 1 0.000000210 -0.000000356 0.000000339 15 1 0.000001159 0.000004419 0.000002620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045358 RMS 0.000016627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028366 RMS 0.000007233 Search for a local minimum. Step number 14 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 DE= -2.25D-07 DEPred=-1.85D-07 R= 1.21D+00 Trust test= 1.21D+00 RLast= 3.46D-03 DXMaxT set to 1.76D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00136 0.00368 0.00425 0.03544 0.03871 Eigenvalues --- 0.04079 0.05453 0.05544 0.05645 0.05666 Eigenvalues --- 0.05760 0.06314 0.07697 0.08885 0.10312 Eigenvalues --- 0.15199 0.15701 0.16021 0.16053 0.16058 Eigenvalues --- 0.16162 0.16691 0.17765 0.20955 0.23380 Eigenvalues --- 0.29391 0.30565 0.30959 0.32405 0.33923 Eigenvalues --- 0.33950 0.34012 0.34138 0.34251 0.34497 Eigenvalues --- 0.34567 0.35524 0.36939 0.40314 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 RFO step: Lambda=-3.86651781D-08. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.11430 -0.12211 0.03453 -0.02513 -0.00160 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00018924 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87768 0.00002 -0.00003 0.00008 0.00005 2.87773 R2 2.07328 -0.00000 0.00000 -0.00001 -0.00001 2.07327 R3 2.06771 0.00000 -0.00000 0.00000 0.00000 2.06771 R4 2.06877 0.00000 -0.00000 0.00000 0.00000 2.06878 R5 2.95734 -0.00001 -0.00007 -0.00006 -0.00013 2.95721 R6 2.71266 -0.00003 0.00009 -0.00012 -0.00002 2.71264 R7 2.07120 0.00000 0.00000 0.00001 0.00001 2.07121 R8 2.87277 0.00000 0.00001 -0.00001 0.00000 2.87277 R9 2.07651 0.00000 -0.00000 0.00001 0.00001 2.07652 R10 2.70396 0.00002 0.00004 0.00002 0.00006 2.70402 R11 2.06831 0.00000 -0.00000 -0.00000 -0.00000 2.06831 R12 2.07020 0.00000 0.00000 -0.00000 -0.00000 2.07020 R13 2.06812 0.00000 -0.00000 0.00000 -0.00000 2.06812 R14 2.71865 -0.00001 -0.00001 -0.00009 -0.00010 2.71854 R15 2.74527 0.00001 0.00002 0.00005 0.00007 2.74534 A1 1.93152 0.00000 -0.00001 0.00005 0.00004 1.93156 A2 1.93157 -0.00000 -0.00003 -0.00000 -0.00003 1.93154 A3 1.92261 -0.00001 0.00004 -0.00006 -0.00002 1.92258 A4 1.88874 -0.00000 -0.00001 0.00000 -0.00000 1.88873 A5 1.89320 0.00000 -0.00000 0.00002 0.00002 1.89322 A6 1.89516 0.00000 -0.00000 0.00000 0.00000 1.89517 A7 1.97968 -0.00001 0.00004 -0.00002 0.00001 1.97969 A8 1.95733 -0.00000 -0.00005 -0.00003 -0.00008 1.95725 A9 1.94387 0.00000 -0.00002 0.00000 -0.00002 1.94385 A10 1.80786 0.00001 0.00004 0.00004 0.00007 1.80794 A11 1.93617 0.00000 -0.00002 0.00001 -0.00000 1.93616 A12 1.82896 -0.00000 0.00001 0.00001 0.00002 1.82898 A13 2.01691 0.00001 0.00001 0.00011 0.00012 2.01703 A14 1.90164 -0.00000 0.00001 0.00002 0.00003 1.90167 A15 1.80578 0.00000 -0.00004 0.00009 0.00005 1.80583 A16 1.94024 -0.00000 0.00002 -0.00007 -0.00005 1.94019 A17 1.88482 -0.00000 0.00000 -0.00003 -0.00003 1.88479 A18 1.90771 -0.00001 -0.00002 -0.00012 -0.00013 1.90758 A19 1.92843 0.00001 -0.00002 0.00005 0.00004 1.92846 A20 1.92192 0.00001 0.00002 0.00003 0.00006 1.92197 A21 1.93228 -0.00001 0.00000 -0.00008 -0.00008 1.93221 A22 1.90026 -0.00001 -0.00000 -0.00004 -0.00004 1.90022 A23 1.89529 0.00000 -0.00000 0.00001 0.00001 1.89530 A24 1.88470 0.00000 -0.00001 0.00002 0.00001 1.88471 A25 1.77929 -0.00001 0.00000 -0.00001 -0.00001 1.77928 A26 1.76846 0.00001 -0.00002 0.00017 0.00015 1.76861 A27 1.78628 0.00000 0.00003 0.00005 0.00007 1.78635 D1 1.06314 -0.00000 0.00015 -0.00013 0.00002 1.06317 D2 3.10373 0.00000 0.00019 -0.00012 0.00007 3.10380 D3 -1.13594 -0.00000 0.00016 -0.00013 0.00003 -1.13591 D4 -3.12631 -0.00000 0.00012 -0.00010 0.00002 -3.12628 D5 -1.08572 0.00000 0.00016 -0.00009 0.00007 -1.08565 D6 0.95780 0.00000 0.00013 -0.00010 0.00003 0.95783 D7 -1.03035 -0.00000 0.00013 -0.00014 -0.00001 -1.03035 D8 1.01024 0.00000 0.00017 -0.00013 0.00004 1.01028 D9 3.05376 -0.00000 0.00014 -0.00014 0.00000 3.05376 D10 -2.05123 0.00000 0.00027 0.00006 0.00033 -2.05091 D11 0.14752 0.00000 0.00032 0.00007 0.00038 0.14790 D12 2.17574 -0.00000 0.00028 -0.00001 0.00027 2.17601 D13 2.10566 0.00000 0.00028 0.00009 0.00037 2.10603 D14 -1.97877 0.00001 0.00033 0.00010 0.00042 -1.97834 D15 0.04945 -0.00000 0.00029 0.00002 0.00031 0.04976 D16 0.15193 -0.00000 0.00025 0.00006 0.00031 0.15225 D17 2.35069 -0.00000 0.00031 0.00006 0.00037 2.35105 D18 -1.90428 -0.00001 0.00027 -0.00002 0.00025 -1.90403 D19 -1.65941 -0.00001 -0.00028 -0.00019 -0.00047 -1.65988 D20 0.48176 -0.00001 -0.00024 -0.00021 -0.00045 0.48131 D21 2.51258 -0.00001 -0.00024 -0.00017 -0.00041 2.51217 D22 -0.96116 -0.00000 -0.00002 0.00004 0.00002 -0.96114 D23 1.13869 -0.00000 -0.00002 0.00005 0.00003 1.13872 D24 -3.06155 -0.00000 -0.00001 0.00004 0.00003 -3.06152 D25 -3.14009 -0.00000 -0.00007 -0.00001 -0.00008 -3.14017 D26 -1.04024 -0.00000 -0.00007 0.00000 -0.00007 -1.04030 D27 1.04271 -0.00000 -0.00006 -0.00001 -0.00007 1.04265 D28 1.05046 0.00001 -0.00007 0.00020 0.00013 1.05059 D29 -3.13288 0.00001 -0.00007 0.00021 0.00014 -3.13273 D30 -1.04992 0.00001 -0.00006 0.00020 0.00014 -1.04978 D31 -0.56638 0.00001 -0.00024 0.00017 -0.00007 -0.56646 D32 -2.71264 -0.00000 -0.00023 0.00001 -0.00023 -2.71287 D33 1.45754 0.00001 -0.00025 0.00018 -0.00008 1.45746 D34 0.89176 -0.00002 0.00009 -0.00030 -0.00021 0.89156 D35 -0.85785 0.00001 0.00013 0.00026 0.00039 -0.85746 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000659 0.001800 YES RMS Displacement 0.000189 0.001200 YES Predicted change in Energy=-1.929757D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5228 -DE/DX = 0.0 ! ! R2 R(1,13) 1.0971 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0942 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0947 -DE/DX = 0.0 ! ! R5 R(2,3) 1.565 -DE/DX = 0.0 ! ! R6 R(2,11) 1.4355 -DE/DX = 0.0 ! ! R7 R(2,12) 1.096 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5202 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0988 -DE/DX = 0.0 ! ! R10 R(3,9) 1.4309 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0945 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0955 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0944 -DE/DX = 0.0 ! ! R14 R(9,10) 1.4386 -DE/DX = 0.0 ! ! R15 R(10,11) 1.4527 -DE/DX = 0.0 ! ! A1 A(2,1,13) 110.6682 -DE/DX = 0.0 ! ! A2 A(2,1,14) 110.6708 -DE/DX = 0.0 ! ! A3 A(2,1,15) 110.1572 -DE/DX = 0.0 ! ! A4 A(13,1,14) 108.2166 -DE/DX = 0.0 ! ! A5 A(13,1,15) 108.4725 -DE/DX = 0.0 ! ! A6 A(14,1,15) 108.5848 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.4274 -DE/DX = 0.0 ! ! A8 A(1,2,11) 112.1467 -DE/DX = 0.0 ! ! A9 A(1,2,12) 111.3757 -DE/DX = 0.0 ! ! A10 A(3,2,11) 103.5829 -DE/DX = 0.0 ! ! A11 A(3,2,12) 110.9342 -DE/DX = 0.0 ! ! A12 A(11,2,12) 104.7919 -DE/DX = 0.0 ! ! A13 A(2,3,4) 115.5607 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.956 -DE/DX = 0.0 ! ! A15 A(2,3,9) 103.4636 -DE/DX = 0.0 ! ! A16 A(4,3,8) 111.1674 -DE/DX = 0.0 ! ! A17 A(4,3,9) 107.9922 -DE/DX = 0.0 ! ! A18 A(8,3,9) 109.3037 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.4908 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.1178 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.7117 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.8767 -DE/DX = 0.0 ! ! A23 A(5,4,7) 108.5921 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.9854 -DE/DX = 0.0 ! ! A25 A(3,9,10) 101.9458 -DE/DX = 0.0 ! ! A26 A(9,10,11) 101.3254 -DE/DX = 0.0 ! ! A27 A(2,11,10) 102.3462 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 60.9136 -DE/DX = 0.0 ! ! D2 D(13,1,2,11) 177.8304 -DE/DX = 0.0 ! ! D3 D(13,1,2,12) -65.0845 -DE/DX = 0.0 ! ! D4 D(14,1,2,3) -179.1243 -DE/DX = 0.0 ! ! D5 D(14,1,2,11) -62.2074 -DE/DX = 0.0 ! ! D6 D(14,1,2,12) 54.8776 -DE/DX = 0.0 ! ! D7 D(15,1,2,3) -59.0345 -DE/DX = 0.0 ! ! D8 D(15,1,2,11) 57.8824 -DE/DX = 0.0 ! ! D9 D(15,1,2,12) 174.9674 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -117.5271 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) 8.4523 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 124.6606 -DE/DX = 0.0 ! ! D13 D(11,2,3,4) 120.6457 -DE/DX = 0.0 ! ! D14 D(11,2,3,8) -113.3749 -DE/DX = 0.0 ! ! D15 D(11,2,3,9) 2.8334 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) 8.7052 -DE/DX = 0.0 ! ! D17 D(12,2,3,8) 134.6845 -DE/DX = 0.0 ! ! D18 D(12,2,3,9) -109.1071 -DE/DX = 0.0 ! ! D19 D(1,2,11,10) -95.0772 -DE/DX = 0.0 ! ! D20 D(3,2,11,10) 27.6026 -DE/DX = 0.0 ! ! D21 D(12,2,11,10) 143.9603 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -55.0704 -DE/DX = 0.0 ! ! D23 D(2,3,4,6) 65.2421 -DE/DX = 0.0 ! ! D24 D(2,3,4,7) -175.4136 -DE/DX = 0.0 ! ! D25 D(8,3,4,5) -179.9138 -DE/DX = 0.0 ! ! D26 D(8,3,4,6) -59.6013 -DE/DX = 0.0 ! ! D27 D(8,3,4,7) 59.743 -DE/DX = 0.0 ! ! D28 D(9,3,4,5) 60.1869 -DE/DX = 0.0 ! ! D29 D(9,3,4,6) -179.5006 -DE/DX = 0.0 ! ! D30 D(9,3,4,7) -60.1562 -DE/DX = 0.0 ! ! D31 D(2,3,9,10) -32.4513 -DE/DX = 0.0 ! ! D32 D(4,3,9,10) -155.4228 -DE/DX = 0.0 ! ! D33 D(8,3,9,10) 83.5107 -DE/DX = 0.0 ! ! D34 D(3,9,10,11) 51.0943 -DE/DX = 0.0 ! ! D35 D(9,10,11,2) -49.1514 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004358 -0.252248 0.115970 2 6 0 -0.057569 0.281070 1.541337 3 6 0 1.331793 0.271481 2.261532 4 6 0 1.424927 -0.611662 3.495390 5 1 0 0.643433 -0.348237 4.214982 6 1 0 1.308366 -1.664252 3.215035 7 1 0 2.399115 -0.497107 3.980726 8 1 0 2.111069 0.015225 1.530423 9 8 0 1.501185 1.630264 2.676754 10 8 0 0.826619 2.348303 1.628382 11 8 0 -0.452304 1.660396 1.588647 12 1 0 -0.811237 -0.246274 2.137305 13 1 0 0.336381 -1.295070 0.105164 14 1 0 -0.993928 -0.210900 -0.349090 15 1 0 0.688743 0.345381 -0.484801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522803 0.000000 3 C 2.581284 1.564959 0.000000 4 C 3.686802 2.610188 1.520204 0.000000 5 H 4.150993 2.834749 2.161910 1.094503 0.000000 6 H 3.649823 2.907115 2.157957 1.095505 1.781551 7 H 4.557738 3.548447 2.164609 1.094403 1.777487 8 H 2.558759 2.184898 1.098844 2.173677 3.081057 9 O 3.516834 2.353552 1.430872 2.387930 2.648839 10 O 3.121021 2.250070 2.229186 3.550364 3.741041 11 O 2.455125 1.435478 2.358996 3.510258 3.483229 12 H 2.176438 1.096031 2.208184 2.641653 2.538346 13 H 1.097132 2.168411 2.845145 3.625688 4.228637 14 H 1.094185 2.166222 3.529450 4.559769 4.850831 15 H 1.094748 2.160174 2.821581 4.159304 4.750906 6 7 8 9 10 6 H 0.000000 7 H 1.771509 0.000000 8 H 2.510556 2.519809 0.000000 9 O 3.343764 2.651854 2.072289 0.000000 10 O 4.341675 4.012808 2.665082 1.438647 0.000000 11 O 4.098583 4.302030 3.046451 2.236293 1.452735 12 H 2.768552 3.710456 2.996090 3.026499 3.110210 13 H 3.279078 4.462241 2.626357 4.065393 3.979283 14 H 4.485062 5.508354 3.636579 4.332575 3.711375 15 H 4.255742 4.855521 2.488602 3.508050 2.914832 11 12 13 14 15 11 O 0.000000 12 H 2.016247 0.000000 13 H 3.399636 2.558631 0.000000 14 H 2.747714 2.493348 1.775245 0.000000 15 H 2.707479 3.078219 1.778565 1.777428 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 -1.577084 -1.364024 -0.398928 2 6 0 -0.567659 -0.565008 0.414439 3 6 0 0.758430 -0.265417 -0.360693 4 6 0 2.019390 -0.865035 0.240523 5 1 0 2.130170 -0.556421 1.284756 6 1 0 1.974299 -1.958747 0.197048 7 1 0 2.904939 -0.540987 -0.314917 8 1 0 0.635416 -0.569638 -1.409395 9 8 0 0.870133 1.159409 -0.291500 10 8 0 -0.509490 1.567126 -0.302105 11 8 0 -1.059809 0.739181 0.757185 12 1 0 -0.358646 -1.046934 1.376388 13 1 0 -1.162219 -2.340023 -0.680013 14 1 0 -2.490588 -1.534207 0.178817 15 1 0 -1.838508 -0.821870 -1.313368 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4812923 2.8311040 1.8609367 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.25695 -19.21454 -19.21031 -10.25781 -10.25614 Alpha occ. eigenvalues -- -10.19868 -10.19149 -1.17984 -1.01713 -0.88868 Alpha occ. eigenvalues -- -0.75769 -0.74560 -0.64338 -0.61480 -0.52130 Alpha occ. eigenvalues -- -0.50741 -0.49020 -0.45330 -0.43501 -0.42042 Alpha occ. eigenvalues -- -0.41695 -0.39867 -0.38675 -0.36699 -0.35495 Alpha occ. eigenvalues -- -0.33504 -0.29014 -0.25153 Alpha virt. eigenvalues -- 0.01791 0.03196 0.08962 0.10139 0.11453 Alpha virt. eigenvalues -- 0.12328 0.14492 0.15471 0.15928 0.16295 Alpha virt. eigenvalues -- 0.19314 0.21111 0.22523 0.26006 0.30049 Alpha virt. eigenvalues -- 0.48863 0.50421 0.53144 0.54122 0.56412 Alpha virt. eigenvalues -- 0.57021 0.62261 0.64672 0.68367 0.70454 Alpha virt. eigenvalues -- 0.72537 0.75881 0.81479 0.82076 0.84401 Alpha virt. eigenvalues -- 0.86666 0.86849 0.88561 0.89346 0.89738 Alpha virt. eigenvalues -- 0.91523 0.93592 0.95058 0.95846 0.96856 Alpha virt. eigenvalues -- 1.05012 1.06550 1.08844 1.11380 1.15030 Alpha virt. eigenvalues -- 1.20679 1.25702 1.34996 1.36069 1.44947 Alpha virt. eigenvalues -- 1.49128 1.51404 1.53878 1.59600 1.62577 Alpha virt. eigenvalues -- 1.74412 1.78970 1.82270 1.84141 1.85286 Alpha virt. eigenvalues -- 1.88512 1.91497 1.97177 1.98120 2.01094 Alpha virt. eigenvalues -- 2.08108 2.10404 2.14991 2.17231 2.18358 Alpha virt. eigenvalues -- 2.20148 2.25783 2.30826 2.31701 2.39347 Alpha virt. eigenvalues -- 2.42099 2.49514 2.55163 2.58570 2.62209 Alpha virt. eigenvalues -- 2.67192 2.75106 2.78081 2.86635 3.01208 Alpha virt. eigenvalues -- 3.12284 3.52399 3.90693 4.04091 4.14929 Alpha virt. eigenvalues -- 4.30943 4.43700 4.61690 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.174587 0.335731 -0.036646 0.001962 0.000271 0.000640 2 C 0.335731 4.897040 0.322368 -0.017293 -0.008369 -0.004759 3 C -0.036646 0.322368 4.857933 0.349558 -0.029520 -0.026012 4 C 0.001962 -0.017293 0.349558 5.130803 0.368157 0.360825 5 H 0.000271 -0.008369 -0.029520 0.368157 0.538682 -0.024817 6 H 0.000640 -0.004759 -0.026012 0.360825 -0.024817 0.561492 7 H -0.000208 0.004230 -0.024464 0.371842 -0.028094 -0.029012 8 H -0.001717 -0.065456 0.371945 -0.052013 0.005436 0.001356 9 O 0.000322 -0.037823 0.183115 -0.036758 0.002074 0.002975 10 O 0.002358 -0.048215 -0.042897 0.003994 0.000059 -0.000073 11 O -0.045147 0.197562 -0.031399 0.001726 0.000440 0.000075 12 H -0.057527 0.374418 -0.038088 -0.004142 0.003720 0.000199 13 H 0.346725 -0.022703 -0.001802 -0.000109 -0.000015 0.000422 14 H 0.371662 -0.026651 0.004174 -0.000162 0.000005 -0.000017 15 H 0.371371 -0.030166 -0.005712 0.000176 0.000002 0.000001 7 8 9 10 11 12 1 C -0.000208 -0.001717 0.000322 0.002358 -0.045147 -0.057527 2 C 0.004230 -0.065456 -0.037823 -0.048215 0.197562 0.374418 3 C -0.024464 0.371945 0.183115 -0.042897 -0.031399 -0.038088 4 C 0.371842 -0.052013 -0.036758 0.003994 0.001726 -0.004142 5 H -0.028094 0.005436 0.002074 0.000059 0.000440 0.003720 6 H -0.029012 0.001356 0.002975 -0.000073 0.000075 0.000199 7 H 0.539148 -0.003952 -0.001750 -0.000104 -0.000086 0.000166 8 H -0.003952 0.622996 -0.038812 0.005442 -0.000463 0.005162 9 O -0.001750 -0.038812 8.198991 0.046899 -0.050909 0.002712 10 O -0.000104 0.005442 0.046899 8.048128 0.047405 0.003959 11 O -0.000086 -0.000463 -0.050909 0.047405 8.190839 -0.035869 12 H 0.000166 0.005162 0.002712 0.003959 -0.035869 0.587901 13 H -0.000009 0.001014 0.000099 -0.000128 0.003219 0.001194 14 H 0.000002 0.000250 -0.000051 -0.000033 -0.000672 -0.002828 15 H 0.000004 0.004597 -0.000009 0.004653 -0.003110 0.004790 13 14 15 1 C 0.346725 0.371662 0.371371 2 C -0.022703 -0.026651 -0.030166 3 C -0.001802 0.004174 -0.005712 4 C -0.000109 -0.000162 0.000176 5 H -0.000015 0.000005 0.000002 6 H 0.000422 -0.000017 0.000001 7 H -0.000009 0.000002 0.000004 8 H 0.001014 0.000250 0.004597 9 O 0.000099 -0.000051 -0.000009 10 O -0.000128 -0.000033 0.004653 11 O 0.003219 -0.000672 -0.003110 12 H 0.001194 -0.002828 0.004790 13 H 0.581390 -0.028703 -0.027149 14 H -0.028703 0.543706 -0.025760 15 H -0.027149 -0.025760 0.535803 Mulliken charges: 1 1 C -0.464386 2 C 0.130087 3 C 0.147447 4 C -0.478567 5 H 0.171969 6 H 0.156703 7 H 0.172288 8 H 0.144215 9 O -0.271075 10 O -0.071448 11 O -0.273609 12 H 0.154233 13 H 0.146555 14 H 0.165078 15 H 0.170510 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017757 2 C 0.284320 3 C 0.291662 4 C 0.022393 9 O -0.271075 10 O -0.071448 11 O -0.273609 Electronic spatial extent (au): = 716.1809 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7389 Y= -3.4959 Z= -0.2956 Tot= 3.5854 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.7592 YY= -43.6939 ZZ= -41.3419 XY= 0.1247 XZ= 0.6077 YZ= -0.6289 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1725 YY= -1.7622 ZZ= 0.5897 XY= 0.1247 XZ= 0.6077 YZ= -0.6289 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.4596 YYY= 7.4366 ZZZ= 0.6806 XYY= -1.2814 XXY= 0.2918 XXZ= -0.6474 XZZ= 0.0014 YZZ= 2.5402 YYZ= 0.3980 XYZ= 1.5436 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -444.6664 YYYY= -328.0667 ZZZZ= -108.2730 XXXY= -0.2534 XXXZ= -6.5700 YYYX= -5.3681 YYYZ= -0.7318 ZZZX= -1.5626 ZZZY= -3.4055 XXYY= -133.7651 XXZZ= -93.8346 YYZZ= -74.8023 XXYZ= -2.3290 YYXZ= -1.5337 ZZXY= 0.3399 N-N= 3.379289111094D+02 E-N=-1.571357088696D+03 KE= 3.793981151568D+02 B after Tr= -0.245462 -0.232744 0.078279 Rot= 0.998896 -0.006552 -0.042775 -0.018266 Ang= -5.38 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 H,4,B4,3,A3,2,D2,0 H,4,B5,3,A4,2,D3,0 H,4,B6,3,A5,2,D4,0 H,3,B7,2,A6,1,D5,0 O,3,B8,2,A7,1,D6,0 O,9,B9,3,A8,2,D7,0 O,10,B10,9,A9,3,D8,0 H,2,B11,3,A10,4,D9,0 H,1,B12,2,A11,3,D10,0 H,1,B13,2,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 Variables: B1=1.52280346 B2=1.5649591 B3=1.52020378 B4=1.09450338 B5=1.09550477 B6=1.0944028 B7=1.09884436 B8=1.43087195 B9=1.43864668 B10=1.45273494 B11=1.09603148 B12=1.09713166 B13=1.09418482 B14=1.09474821 A1=113.42740568 A2=115.56066495 A3=110.49080442 A4=110.11779811 A5=110.71165823 A6=108.95597415 A7=103.46355391 A8=101.9458201 A9=101.32544062 A10=110.93415765 A11=110.66820331 A12=110.67075098 A13=110.15722259 D1=-117.52709607 D2=-55.07043299 D3=65.24205503 D4=-175.41362262 D5=8.4522831 D6=124.66059495 D7=-32.45125956 D8=51.09434666 D9=8.70516708 D10=60.91357207 D11=-179.12428464 D12=-59.03448493 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\FOpt\RB3LYP\6-31G(d)\C4H8O3\BESSELMAN\23-Jul-2020 \0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C4H8O3 trans-2butene molozonide C1\\0,1\C,-0.0043577094,-0.2522476434,0.115970009\C,-0.057 5685214,0.2810696937,1.5413371893\C,1.3317926167,0.2714807157,2.261532 0789\C,1.4249266133,-0.6116615886,3.4953899508\H,0.6434326128,-0.34823 69335,4.2149816607\H,1.308365912,-1.6642515692,3.2150354594\H,2.399115 2429,-0.4971071248,3.9807262127\H,2.1110689473,0.0152247635,1.53042318 01\O,1.5011853586,1.6302638801,2.6767536473\O,0.8266186979,2.34830293, 1.6283815696\O,-0.4523044793,1.6603963435,1.5886467889\H,-0.81123683,- 0.246274464,2.1373046523\H,0.3363811151,-1.2950698499,0.1051640418\H,- 0.9939283198,-0.2109001303,-0.3490899996\H,0.6887430598,0.345380676,-0 .4848006233\\Version=ES64L-G16RevC.01\State=1-A\HF=-382.735407\RMSD=8. 311e-09\RMSF=1.663e-05\Dipole=0.0893961,-1.4039969,-0.1028542\Quadrupo le=0.2379013,-1.2218591,0.9839579,0.2591083,0.0344483,-0.6621786\PG=C0 1 [X(C4H8O3)]\\@ The archive entry for this job was punched. ... SUBJECTS WHICH DISCLOSE THEIR FULL POWER, MEANING AND BEAUTY AS SOON AS THEY ARE PRESENTED TO THE MIND HAVE VERY LITTLE OF THOSE QUALITIES TO DISCLOSE. -- CHARLES DUTTON (1882) Job cpu time: 0 days 0 hours 28 minutes 5.5 seconds. Elapsed time: 0 days 0 hours 2 minutes 23.6 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Jul 23 07:41:46 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=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-13362/508345/Gau-3766.chk" ---------------------------------- C4H8O3 trans-2butene molozonide C1 ---------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0043577094,-0.2522476434,0.115970009 C,0,-0.0575685214,0.2810696937,1.5413371893 C,0,1.3317926167,0.2714807157,2.2615320789 C,0,1.4249266133,-0.6116615886,3.4953899508 H,0,0.6434326128,-0.3482369335,4.2149816607 H,0,1.308365912,-1.6642515692,3.2150354594 H,0,2.3991152429,-0.4971071248,3.9807262127 H,0,2.1110689473,0.0152247635,1.5304231801 O,0,1.5011853586,1.6302638801,2.6767536473 O,0,0.8266186979,2.34830293,1.6283815696 O,0,-0.4523044793,1.6603963435,1.5886467889 H,0,-0.81123683,-0.246274464,2.1373046523 H,0,0.3363811151,-1.2950698499,0.1051640418 H,0,-0.9939283198,-0.2109001303,-0.3490899996 H,0,0.6887430598,0.345380676,-0.4848006233 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5228 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.0971 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.0942 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.0947 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.565 calculate D2E/DX2 analytically ! ! R6 R(2,11) 1.4355 calculate D2E/DX2 analytically ! ! R7 R(2,12) 1.096 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5202 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.0988 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.4309 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.0945 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0955 calculate D2E/DX2 analytically ! ! R13 R(4,7) 1.0944 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.4386 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.4527 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 110.6682 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 110.6708 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 110.1572 calculate D2E/DX2 analytically ! ! A4 A(13,1,14) 108.2166 calculate D2E/DX2 analytically ! ! A5 A(13,1,15) 108.4725 calculate D2E/DX2 analytically ! ! A6 A(14,1,15) 108.5848 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.4274 calculate D2E/DX2 analytically ! ! A8 A(1,2,11) 112.1467 calculate D2E/DX2 analytically ! ! A9 A(1,2,12) 111.3757 calculate D2E/DX2 analytically ! ! A10 A(3,2,11) 103.5829 calculate D2E/DX2 analytically ! ! A11 A(3,2,12) 110.9342 calculate D2E/DX2 analytically ! ! A12 A(11,2,12) 104.7919 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 115.5607 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 108.956 calculate D2E/DX2 analytically ! ! A15 A(2,3,9) 103.4636 calculate D2E/DX2 analytically ! ! A16 A(4,3,8) 111.1674 calculate D2E/DX2 analytically ! ! A17 A(4,3,9) 107.9922 calculate D2E/DX2 analytically ! ! A18 A(8,3,9) 109.3037 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 110.4908 calculate D2E/DX2 analytically ! ! A20 A(3,4,6) 110.1178 calculate D2E/DX2 analytically ! ! A21 A(3,4,7) 110.7117 calculate D2E/DX2 analytically ! ! A22 A(5,4,6) 108.8767 calculate D2E/DX2 analytically ! ! A23 A(5,4,7) 108.5921 calculate D2E/DX2 analytically ! ! A24 A(6,4,7) 107.9854 calculate D2E/DX2 analytically ! ! A25 A(3,9,10) 101.9458 calculate D2E/DX2 analytically ! ! A26 A(9,10,11) 101.3254 calculate D2E/DX2 analytically ! ! A27 A(2,11,10) 102.3462 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) 60.9136 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,11) 177.8304 calculate D2E/DX2 analytically ! ! D3 D(13,1,2,12) -65.0845 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,3) -179.1243 calculate D2E/DX2 analytically ! ! D5 D(14,1,2,11) -62.2074 calculate D2E/DX2 analytically ! ! D6 D(14,1,2,12) 54.8776 calculate D2E/DX2 analytically ! ! D7 D(15,1,2,3) -59.0345 calculate D2E/DX2 analytically ! ! D8 D(15,1,2,11) 57.8824 calculate D2E/DX2 analytically ! ! D9 D(15,1,2,12) 174.9674 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -117.5271 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,8) 8.4523 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 124.6606 calculate D2E/DX2 analytically ! ! D13 D(11,2,3,4) 120.6457 calculate D2E/DX2 analytically ! ! D14 D(11,2,3,8) -113.3749 calculate D2E/DX2 analytically ! ! D15 D(11,2,3,9) 2.8334 calculate D2E/DX2 analytically ! ! D16 D(12,2,3,4) 8.7052 calculate D2E/DX2 analytically ! ! D17 D(12,2,3,8) 134.6845 calculate D2E/DX2 analytically ! ! D18 D(12,2,3,9) -109.1071 calculate D2E/DX2 analytically ! ! D19 D(1,2,11,10) -95.0772 calculate D2E/DX2 analytically ! ! D20 D(3,2,11,10) 27.6026 calculate D2E/DX2 analytically ! ! D21 D(12,2,11,10) 143.9603 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -55.0704 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,6) 65.2421 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,7) -175.4136 calculate D2E/DX2 analytically ! ! D25 D(8,3,4,5) -179.9138 calculate D2E/DX2 analytically ! ! D26 D(8,3,4,6) -59.6013 calculate D2E/DX2 analytically ! ! D27 D(8,3,4,7) 59.743 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,5) 60.1869 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,6) -179.5006 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,7) -60.1562 calculate D2E/DX2 analytically ! ! D31 D(2,3,9,10) -32.4513 calculate D2E/DX2 analytically ! ! D32 D(4,3,9,10) -155.4228 calculate D2E/DX2 analytically ! ! D33 D(8,3,9,10) 83.5107 calculate D2E/DX2 analytically ! ! D34 D(3,9,10,11) 51.0943 calculate D2E/DX2 analytically ! ! D35 D(9,10,11,2) -49.1514 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 -0.004358 -0.252248 0.115970 2 6 0 -0.057569 0.281070 1.541337 3 6 0 1.331793 0.271481 2.261532 4 6 0 1.424927 -0.611662 3.495390 5 1 0 0.643433 -0.348237 4.214982 6 1 0 1.308366 -1.664252 3.215035 7 1 0 2.399115 -0.497107 3.980726 8 1 0 2.111069 0.015225 1.530423 9 8 0 1.501185 1.630264 2.676754 10 8 0 0.826619 2.348303 1.628382 11 8 0 -0.452304 1.660396 1.588647 12 1 0 -0.811237 -0.246274 2.137305 13 1 0 0.336381 -1.295070 0.105164 14 1 0 -0.993928 -0.210900 -0.349090 15 1 0 0.688743 0.345381 -0.484801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522803 0.000000 3 C 2.581284 1.564959 0.000000 4 C 3.686802 2.610188 1.520204 0.000000 5 H 4.150993 2.834749 2.161910 1.094503 0.000000 6 H 3.649823 2.907115 2.157957 1.095505 1.781551 7 H 4.557738 3.548447 2.164609 1.094403 1.777487 8 H 2.558759 2.184898 1.098844 2.173677 3.081057 9 O 3.516834 2.353552 1.430872 2.387930 2.648839 10 O 3.121021 2.250070 2.229186 3.550364 3.741041 11 O 2.455125 1.435478 2.358996 3.510258 3.483229 12 H 2.176438 1.096031 2.208184 2.641653 2.538346 13 H 1.097132 2.168411 2.845145 3.625688 4.228637 14 H 1.094185 2.166222 3.529450 4.559769 4.850831 15 H 1.094748 2.160174 2.821581 4.159304 4.750906 6 7 8 9 10 6 H 0.000000 7 H 1.771509 0.000000 8 H 2.510556 2.519809 0.000000 9 O 3.343764 2.651854 2.072289 0.000000 10 O 4.341675 4.012808 2.665082 1.438647 0.000000 11 O 4.098583 4.302030 3.046451 2.236293 1.452735 12 H 2.768552 3.710456 2.996090 3.026499 3.110210 13 H 3.279078 4.462241 2.626357 4.065393 3.979283 14 H 4.485062 5.508354 3.636579 4.332575 3.711375 15 H 4.255742 4.855521 2.488602 3.508050 2.914832 11 12 13 14 15 11 O 0.000000 12 H 2.016247 0.000000 13 H 3.399636 2.558631 0.000000 14 H 2.747714 2.493348 1.775245 0.000000 15 H 2.707479 3.078219 1.778565 1.777428 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 -1.577084 -1.364024 -0.398928 2 6 0 -0.567659 -0.565008 0.414439 3 6 0 0.758430 -0.265417 -0.360693 4 6 0 2.019390 -0.865035 0.240523 5 1 0 2.130170 -0.556421 1.284756 6 1 0 1.974299 -1.958747 0.197048 7 1 0 2.904939 -0.540987 -0.314917 8 1 0 0.635416 -0.569638 -1.409395 9 8 0 0.870133 1.159409 -0.291500 10 8 0 -0.509490 1.567126 -0.302105 11 8 0 -1.059809 0.739181 0.757185 12 1 0 -0.358646 -1.046934 1.376388 13 1 0 -1.162219 -2.340023 -0.680013 14 1 0 -2.490588 -1.534207 0.178817 15 1 0 -1.838508 -0.821870 -1.313368 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4812923 2.8311040 1.8609367 Standard basis: 6-31G(d) (6D, 7F) There are 121 symmetry adapted cartesian basis functions of A symmetry. There are 121 symmetry adapted basis functions of A symmetry. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 337.9289111094 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= 121 RedAO= T EigKep= 2.30D-03 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 Initial guess from the checkpoint file: "/scratch/webmo-13362/508345/Gau-3766.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) = -382.735407049 A.U. after 1 cycles NFock= 1 Conv=0.75D-08 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 121 NBasis= 121 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 121 NOA= 28 NOB= 28 NVA= 93 NVB= 93 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=38587088. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 5.43D-15 2.08D-09 XBig12= 3.69D+01 1.47D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 5.43D-15 2.08D-09 XBig12= 1.39D+01 6.17D-01. 45 vectors produced by pass 2 Test12= 5.43D-15 2.08D-09 XBig12= 1.98D-01 8.23D-02. 45 vectors produced by pass 3 Test12= 5.43D-15 2.08D-09 XBig12= 6.66D-04 4.62D-03. 45 vectors produced by pass 4 Test12= 5.43D-15 2.08D-09 XBig12= 1.09D-06 1.15D-04. 27 vectors produced by pass 5 Test12= 5.43D-15 2.08D-09 XBig12= 6.98D-10 3.78D-06. 3 vectors produced by pass 6 Test12= 5.43D-15 2.08D-09 XBig12= 4.48D-13 7.56D-08. 2 vectors produced by pass 7 Test12= 5.43D-15 2.08D-09 XBig12= 3.09D-16 2.77D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 257 with 48 vectors. Isotropic polarizability for W= 0.000000 52.35 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.25695 -19.21454 -19.21031 -10.25781 -10.25614 Alpha occ. eigenvalues -- -10.19868 -10.19149 -1.17984 -1.01713 -0.88868 Alpha occ. eigenvalues -- -0.75769 -0.74560 -0.64338 -0.61480 -0.52130 Alpha occ. eigenvalues -- -0.50741 -0.49020 -0.45330 -0.43501 -0.42042 Alpha occ. eigenvalues -- -0.41695 -0.39867 -0.38675 -0.36699 -0.35495 Alpha occ. eigenvalues -- -0.33504 -0.29014 -0.25153 Alpha virt. eigenvalues -- 0.01791 0.03196 0.08962 0.10139 0.11453 Alpha virt. eigenvalues -- 0.12328 0.14492 0.15471 0.15928 0.16295 Alpha virt. eigenvalues -- 0.19314 0.21111 0.22523 0.26006 0.30049 Alpha virt. eigenvalues -- 0.48863 0.50421 0.53144 0.54122 0.56412 Alpha virt. eigenvalues -- 0.57021 0.62261 0.64672 0.68367 0.70454 Alpha virt. eigenvalues -- 0.72537 0.75881 0.81479 0.82076 0.84401 Alpha virt. eigenvalues -- 0.86666 0.86849 0.88561 0.89346 0.89738 Alpha virt. eigenvalues -- 0.91523 0.93592 0.95058 0.95846 0.96856 Alpha virt. eigenvalues -- 1.05012 1.06550 1.08844 1.11380 1.15030 Alpha virt. eigenvalues -- 1.20679 1.25702 1.34996 1.36069 1.44947 Alpha virt. eigenvalues -- 1.49128 1.51404 1.53878 1.59600 1.62577 Alpha virt. eigenvalues -- 1.74412 1.78970 1.82270 1.84142 1.85286 Alpha virt. eigenvalues -- 1.88512 1.91497 1.97177 1.98120 2.01094 Alpha virt. eigenvalues -- 2.08108 2.10404 2.14991 2.17231 2.18358 Alpha virt. eigenvalues -- 2.20148 2.25783 2.30826 2.31701 2.39347 Alpha virt. eigenvalues -- 2.42099 2.49514 2.55163 2.58570 2.62209 Alpha virt. eigenvalues -- 2.67192 2.75106 2.78081 2.86635 3.01208 Alpha virt. eigenvalues -- 3.12284 3.52399 3.90693 4.04091 4.14929 Alpha virt. eigenvalues -- 4.30943 4.43700 4.61690 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.174587 0.335731 -0.036646 0.001962 0.000271 0.000640 2 C 0.335731 4.897040 0.322368 -0.017293 -0.008369 -0.004759 3 C -0.036646 0.322368 4.857932 0.349558 -0.029520 -0.026012 4 C 0.001962 -0.017293 0.349558 5.130803 0.368157 0.360825 5 H 0.000271 -0.008369 -0.029520 0.368157 0.538682 -0.024817 6 H 0.000640 -0.004759 -0.026012 0.360825 -0.024817 0.561492 7 H -0.000208 0.004230 -0.024464 0.371842 -0.028094 -0.029012 8 H -0.001717 -0.065456 0.371945 -0.052013 0.005436 0.001356 9 O 0.000322 -0.037823 0.183115 -0.036758 0.002074 0.002975 10 O 0.002358 -0.048215 -0.042897 0.003994 0.000059 -0.000073 11 O -0.045147 0.197561 -0.031399 0.001726 0.000440 0.000075 12 H -0.057527 0.374418 -0.038088 -0.004142 0.003720 0.000199 13 H 0.346725 -0.022703 -0.001802 -0.000109 -0.000015 0.000422 14 H 0.371662 -0.026651 0.004174 -0.000162 0.000005 -0.000017 15 H 0.371371 -0.030166 -0.005712 0.000176 0.000002 0.000001 7 8 9 10 11 12 1 C -0.000208 -0.001717 0.000322 0.002358 -0.045147 -0.057527 2 C 0.004230 -0.065456 -0.037823 -0.048215 0.197561 0.374418 3 C -0.024464 0.371945 0.183115 -0.042897 -0.031399 -0.038088 4 C 0.371842 -0.052013 -0.036758 0.003994 0.001726 -0.004142 5 H -0.028094 0.005436 0.002074 0.000059 0.000440 0.003720 6 H -0.029012 0.001356 0.002975 -0.000073 0.000075 0.000199 7 H 0.539148 -0.003952 -0.001750 -0.000104 -0.000086 0.000166 8 H -0.003952 0.622996 -0.038812 0.005442 -0.000463 0.005162 9 O -0.001750 -0.038812 8.198991 0.046899 -0.050909 0.002712 10 O -0.000104 0.005442 0.046899 8.048127 0.047405 0.003959 11 O -0.000086 -0.000463 -0.050909 0.047405 8.190841 -0.035869 12 H 0.000166 0.005162 0.002712 0.003959 -0.035869 0.587901 13 H -0.000009 0.001014 0.000099 -0.000128 0.003219 0.001194 14 H 0.000002 0.000250 -0.000051 -0.000033 -0.000672 -0.002828 15 H 0.000004 0.004597 -0.000009 0.004653 -0.003110 0.004790 13 14 15 1 C 0.346725 0.371662 0.371371 2 C -0.022703 -0.026651 -0.030166 3 C -0.001802 0.004174 -0.005712 4 C -0.000109 -0.000162 0.000176 5 H -0.000015 0.000005 0.000002 6 H 0.000422 -0.000017 0.000001 7 H -0.000009 0.000002 0.000004 8 H 0.001014 0.000250 0.004597 9 O 0.000099 -0.000051 -0.000009 10 O -0.000128 -0.000033 0.004653 11 O 0.003219 -0.000672 -0.003110 12 H 0.001194 -0.002828 0.004790 13 H 0.581390 -0.028703 -0.027149 14 H -0.028703 0.543706 -0.025760 15 H -0.027149 -0.025760 0.535803 Mulliken charges: 1 1 C -0.464386 2 C 0.130087 3 C 0.147447 4 C -0.478567 5 H 0.171969 6 H 0.156703 7 H 0.172288 8 H 0.144215 9 O -0.271075 10 O -0.071446 11 O -0.273611 12 H 0.154233 13 H 0.146555 14 H 0.165078 15 H 0.170510 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017757 2 C 0.284320 3 C 0.291662 4 C 0.022393 9 O -0.271075 10 O -0.071446 11 O -0.273611 APT charges: 1 1 C 0.020168 2 C 0.367611 3 C 0.374882 4 C 0.050492 5 H 0.000136 6 H -0.004538 7 H 0.000133 8 H -0.068826 9 O -0.363898 10 O 0.047997 11 O -0.370066 12 H -0.038153 13 H -0.014124 14 H -0.005671 15 H 0.003857 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.004230 2 C 0.329458 3 C 0.306056 4 C 0.046222 9 O -0.363898 10 O 0.047997 11 O -0.370066 Electronic spatial extent (au): = 716.1809 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7389 Y= -3.4959 Z= -0.2956 Tot= 3.5854 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.7592 YY= -43.6939 ZZ= -41.3419 XY= 0.1247 XZ= 0.6077 YZ= -0.6289 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1724 YY= -1.7622 ZZ= 0.5897 XY= 0.1247 XZ= 0.6077 YZ= -0.6289 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.4596 YYY= 7.4366 ZZZ= 0.6806 XYY= -1.2814 XXY= 0.2918 XXZ= -0.6475 XZZ= 0.0014 YZZ= 2.5402 YYZ= 0.3980 XYZ= 1.5436 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -444.6665 YYYY= -328.0667 ZZZZ= -108.2730 XXXY= -0.2534 XXXZ= -6.5700 YYYX= -5.3681 YYYZ= -0.7318 ZZZX= -1.5626 ZZZY= -3.4055 XXYY= -133.7651 XXZZ= -93.8346 YYZZ= -74.8023 XXYZ= -2.3290 YYXZ= -1.5337 ZZXY= 0.3399 N-N= 3.379289111094D+02 E-N=-1.571357086653D+03 KE= 3.793981144684D+02 Exact polarizability: 58.102 -0.375 53.383 -1.668 -1.509 45.563 Approx polarizability: 79.785 -1.976 78.610 -6.527 -5.003 68.973 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 --- -6.1277 -0.0007 -0.0003 0.0003 1.3652 4.2487 Low frequencies --- 63.2089 228.1437 242.8957 Diagonal vibrational polarizability: 7.5796940 3.2162647 2.5942721 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 -- 63.2081 228.1434 242.8957 Red. masses -- 4.0593 1.1188 1.0420 Frc consts -- 0.0096 0.0343 0.0362 IR Inten -- 0.8630 0.1145 0.0349 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.18 0.13 -0.06 0.01 0.03 -0.00 -0.00 -0.02 2 6 -0.01 0.05 0.02 -0.01 -0.01 -0.01 -0.00 -0.01 -0.01 3 6 -0.03 0.07 0.00 0.01 -0.02 0.01 0.00 -0.00 -0.00 4 6 -0.04 -0.12 -0.17 0.04 0.04 -0.01 0.02 0.02 -0.02 5 1 0.08 -0.26 -0.14 -0.18 -0.35 0.13 0.15 0.23 -0.10 6 1 -0.17 -0.11 -0.28 0.32 0.04 -0.47 -0.07 0.01 0.21 7 1 -0.06 -0.16 -0.21 0.04 0.49 0.25 -0.01 -0.17 -0.18 8 1 -0.11 0.24 -0.04 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 9 8 0.06 0.05 0.21 0.01 -0.02 0.02 -0.00 0.00 0.01 10 8 0.08 0.09 -0.03 0.01 -0.01 -0.02 -0.00 0.01 0.03 11 8 -0.16 0.05 -0.16 -0.00 -0.00 -0.02 -0.00 -0.01 0.01 12 1 0.04 0.20 0.09 -0.02 -0.01 -0.00 -0.02 -0.02 -0.01 13 1 0.21 -0.18 0.28 -0.19 -0.10 0.22 -0.20 -0.21 0.43 14 1 0.11 -0.21 0.14 -0.12 0.25 -0.01 -0.19 0.45 -0.18 15 1 0.04 -0.35 0.04 0.08 -0.10 -0.08 0.36 -0.25 -0.27 4 5 6 A A A Frequencies -- 265.1082 291.8495 337.8801 Red. masses -- 3.1383 2.5269 3.0572 Frc consts -- 0.1300 0.1268 0.2056 IR Inten -- 1.8266 0.5422 0.2081 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.15 -0.03 0.19 0.04 -0.07 -0.08 0.07 0.09 2 6 -0.03 -0.00 0.11 0.02 0.06 0.10 0.12 -0.03 -0.09 3 6 0.02 -0.03 0.13 -0.01 0.03 0.06 0.11 0.12 -0.06 4 6 0.17 0.02 -0.12 -0.07 -0.15 -0.02 -0.05 -0.09 0.05 5 1 0.48 0.12 -0.18 -0.08 -0.48 0.08 -0.12 -0.14 0.08 6 1 0.18 0.02 -0.01 -0.16 -0.13 -0.35 -0.32 -0.08 0.05 7 1 -0.00 -0.01 -0.42 -0.01 -0.08 0.11 0.12 -0.32 0.18 8 1 -0.06 0.00 0.13 -0.07 -0.01 0.08 0.19 0.25 -0.11 9 8 -0.02 -0.03 0.14 -0.05 0.04 -0.07 -0.01 0.14 0.10 10 8 -0.04 -0.14 -0.14 -0.11 -0.05 -0.05 -0.10 -0.11 -0.10 11 8 -0.07 0.02 -0.02 0.03 0.06 0.09 0.06 -0.08 -0.02 12 1 -0.13 0.01 0.14 -0.02 0.05 0.10 0.22 -0.06 -0.12 13 1 -0.09 0.20 -0.26 0.27 0.03 0.11 -0.35 -0.04 0.08 14 1 -0.05 0.09 -0.09 0.03 0.08 -0.31 -0.00 0.31 0.29 15 1 0.02 0.39 0.09 0.45 -0.02 -0.18 -0.17 0.07 0.12 7 8 9 A A A Frequencies -- 470.1003 516.8376 654.6506 Red. masses -- 5.0418 3.0407 5.3074 Frc consts -- 0.6565 0.4786 1.3401 IR Inten -- 5.8315 6.0708 0.8417 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.12 -0.07 -0.15 -0.15 -0.07 -0.08 -0.08 -0.04 2 6 -0.11 0.02 -0.04 -0.13 0.03 -0.09 -0.05 -0.14 0.18 3 6 -0.11 0.03 -0.06 0.09 0.03 0.13 -0.05 0.16 0.20 4 6 -0.16 0.14 -0.05 0.17 -0.10 0.03 -0.14 0.09 -0.03 5 1 -0.26 0.31 -0.09 0.44 -0.25 0.04 0.11 -0.13 0.01 6 1 -0.01 0.13 0.10 0.04 -0.09 -0.11 -0.33 0.10 -0.23 7 1 -0.17 0.21 -0.03 0.10 -0.16 -0.13 -0.19 0.02 -0.15 8 1 -0.13 0.22 -0.11 0.19 -0.03 0.13 -0.20 0.11 0.24 9 8 0.03 -0.02 0.20 0.00 0.10 -0.05 0.11 0.19 -0.16 10 8 0.06 -0.15 -0.17 -0.07 0.04 0.01 0.21 -0.01 -0.08 11 8 0.25 0.11 0.15 0.07 0.08 0.05 -0.01 -0.20 0.02 12 1 -0.09 -0.07 -0.09 -0.28 -0.03 -0.08 -0.06 -0.19 0.17 13 1 0.24 -0.06 0.11 0.02 -0.11 0.06 -0.25 -0.10 -0.21 14 1 -0.05 -0.30 -0.14 -0.06 -0.27 0.05 -0.19 -0.00 -0.17 15 1 -0.05 -0.34 -0.19 -0.34 -0.36 -0.13 0.10 0.18 0.06 10 11 12 A A A Frequencies -- 718.8147 738.7356 808.5585 Red. masses -- 6.7996 10.1025 2.0804 Frc consts -- 2.0700 3.2483 0.8013 IR Inten -- 3.4765 38.2404 2.3003 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.00 -0.02 -0.00 0.01 -0.08 -0.10 -0.01 2 6 0.15 -0.20 0.00 -0.02 -0.03 0.04 -0.02 -0.10 0.16 3 6 -0.14 -0.12 0.19 -0.03 0.09 0.09 0.04 -0.01 -0.14 4 6 -0.07 -0.01 0.01 -0.14 0.08 -0.05 0.08 -0.04 -0.01 5 1 0.19 -0.08 0.00 -0.04 0.13 -0.07 -0.29 0.10 -0.01 6 1 0.01 -0.01 -0.08 -0.01 0.08 -0.06 0.07 -0.05 0.18 7 1 -0.26 0.10 -0.22 -0.26 0.22 -0.16 0.29 -0.11 0.29 8 1 -0.07 -0.13 0.19 -0.12 0.05 0.10 -0.10 0.12 -0.16 9 8 -0.20 0.01 0.10 0.44 -0.03 -0.06 0.02 0.05 0.02 10 8 -0.09 0.25 -0.02 -0.34 -0.24 0.29 -0.03 0.04 -0.01 11 8 0.33 0.01 -0.23 0.10 0.12 -0.29 -0.00 0.08 -0.00 12 1 -0.02 0.05 0.16 -0.30 0.20 0.20 0.06 0.09 0.23 13 1 -0.31 -0.11 -0.27 -0.03 0.00 -0.04 -0.14 -0.05 -0.27 14 1 0.00 0.16 0.01 -0.03 -0.01 -0.02 -0.30 -0.11 -0.37 15 1 0.14 0.26 0.15 0.04 0.06 0.03 0.29 0.23 0.08 13 14 15 A A A Frequencies -- 904.1422 907.4760 940.3858 Red. masses -- 2.5001 3.2608 6.7003 Frc consts -- 1.2041 1.5821 3.4911 IR Inten -- 0.2843 8.5340 5.0310 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.09 0.05 0.04 -0.08 -0.06 -0.03 0.06 0.05 2 6 -0.10 0.05 0.01 0.14 -0.07 -0.07 -0.11 0.04 0.06 3 6 -0.08 -0.11 -0.02 -0.07 -0.08 0.05 0.04 0.13 -0.03 4 6 0.03 -0.12 0.00 -0.05 -0.06 0.01 0.04 0.09 -0.01 5 1 -0.15 0.24 -0.08 0.03 0.16 -0.06 0.02 -0.16 0.07 6 1 0.57 -0.15 0.31 0.39 -0.08 0.13 -0.45 0.12 -0.18 7 1 -0.06 0.22 0.04 -0.28 0.27 -0.15 0.23 -0.23 0.10 8 1 -0.23 0.10 -0.05 -0.03 -0.01 0.03 -0.00 -0.07 0.02 9 8 0.05 0.17 0.00 0.17 0.03 0.00 0.20 -0.25 0.06 10 8 -0.03 0.03 -0.02 -0.09 0.10 -0.11 -0.21 0.29 -0.19 11 8 0.05 -0.14 -0.04 -0.12 0.07 0.16 0.06 -0.25 0.07 12 1 -0.14 -0.04 -0.02 0.22 -0.12 -0.12 -0.08 -0.05 0.02 13 1 0.33 0.18 0.22 -0.39 -0.22 -0.19 0.29 0.16 0.16 14 1 0.00 -0.12 -0.04 0.14 0.25 0.20 -0.10 -0.17 -0.13 15 1 0.04 -0.07 -0.05 -0.10 0.06 0.06 0.07 -0.04 -0.04 16 17 18 A A A Frequencies -- 1019.2442 1065.0690 1099.5973 Red. masses -- 1.2260 2.6395 3.2237 Frc consts -- 0.7504 1.7641 2.2965 IR Inten -- 6.5619 36.3282 6.6457 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.07 -0.04 -0.11 -0.08 0.06 0.03 0.08 2 6 -0.00 0.03 -0.04 0.06 0.27 0.03 -0.08 -0.16 -0.11 3 6 0.02 -0.02 -0.04 -0.08 0.11 0.02 -0.21 0.23 -0.02 4 6 -0.05 -0.00 0.06 0.04 -0.07 0.03 0.12 -0.07 0.10 5 1 0.34 -0.08 0.04 0.05 0.06 -0.00 0.34 -0.10 0.10 6 1 0.08 0.00 -0.14 0.26 -0.08 0.12 0.23 -0.07 0.08 7 1 -0.29 0.11 -0.27 -0.01 0.10 0.03 0.06 -0.01 0.02 8 1 0.37 -0.09 -0.07 -0.34 0.11 0.05 -0.30 0.47 -0.09 9 8 0.01 0.02 0.01 -0.02 -0.07 -0.00 -0.00 -0.08 -0.04 10 8 -0.00 -0.01 0.00 0.00 -0.03 0.01 0.03 -0.02 0.00 11 8 -0.01 -0.01 0.01 0.04 -0.10 -0.01 0.00 0.06 -0.01 12 1 0.35 0.11 -0.07 0.36 0.48 0.07 0.16 -0.29 -0.23 13 1 0.15 0.11 -0.08 -0.34 -0.18 -0.27 0.09 0.06 0.01 14 1 -0.27 -0.17 -0.33 -0.09 0.13 -0.07 0.02 0.06 0.01 15 1 0.31 0.14 0.05 -0.07 0.07 0.03 0.23 0.17 0.12 19 20 21 A A A Frequencies -- 1128.3399 1169.5785 1183.9303 Red. masses -- 1.8492 2.1128 2.2263 Frc consts -- 1.3871 1.7028 1.8386 IR Inten -- 4.1043 6.1981 0.2218 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.07 -0.05 0.00 0.02 -0.02 -0.01 -0.03 0.10 2 6 0.19 -0.03 0.05 -0.02 -0.05 0.08 -0.01 0.01 -0.17 3 6 -0.03 0.03 0.06 0.17 0.15 -0.01 0.07 0.02 0.20 4 6 0.01 -0.02 -0.01 -0.10 -0.11 -0.00 -0.01 -0.02 -0.14 5 1 -0.08 0.05 -0.02 0.01 0.30 -0.13 -0.52 0.24 -0.15 6 1 0.04 -0.02 0.07 0.44 -0.12 0.10 -0.02 -0.03 0.23 7 1 0.03 0.03 0.06 -0.34 0.35 -0.13 0.17 0.08 0.23 8 1 -0.21 0.03 0.08 0.32 0.26 -0.07 0.07 0.10 0.18 9 8 -0.01 -0.02 -0.01 -0.06 -0.08 -0.02 -0.02 -0.04 -0.03 10 8 -0.00 0.00 0.00 0.01 0.03 -0.01 0.00 0.00 0.00 11 8 -0.03 0.03 -0.03 0.01 -0.00 -0.01 -0.01 0.01 0.02 12 1 0.41 -0.21 -0.08 -0.30 -0.04 0.16 0.06 0.07 -0.16 13 1 0.35 0.17 0.25 -0.01 -0.01 0.07 0.09 0.09 -0.15 14 1 -0.13 -0.38 -0.16 0.06 -0.01 0.08 -0.20 -0.03 -0.21 15 1 -0.13 -0.36 -0.30 -0.11 -0.07 -0.04 0.36 0.21 0.14 22 23 24 A A A Frequencies -- 1311.9803 1351.5032 1379.1869 Red. masses -- 1.3960 1.1791 1.2875 Frc consts -- 1.4157 1.2689 1.4429 IR Inten -- 0.9993 4.1572 8.5808 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.05 -0.01 0.02 -0.03 -0.02 0.03 -0.04 2 6 -0.13 0.01 0.09 0.01 -0.02 0.01 -0.02 -0.09 -0.04 3 6 -0.00 -0.00 0.03 -0.06 -0.07 0.04 -0.06 0.08 -0.01 4 6 -0.00 -0.01 -0.04 0.02 0.03 -0.01 -0.00 -0.02 -0.03 5 1 -0.10 0.05 -0.04 -0.05 -0.09 0.03 0.02 0.00 -0.04 6 1 0.02 -0.01 0.07 -0.10 0.02 0.04 0.10 -0.03 0.11 7 1 0.07 0.01 0.09 0.04 -0.05 -0.01 0.10 0.01 0.13 8 1 0.36 -0.10 0.02 0.42 0.72 -0.23 0.22 -0.54 0.13 9 8 0.00 0.00 0.00 0.01 -0.01 -0.03 0.01 0.02 0.01 10 8 -0.01 0.01 0.01 -0.00 0.00 -0.00 0.01 -0.01 -0.00 11 8 0.02 0.01 -0.04 -0.00 -0.01 0.01 -0.00 -0.01 0.02 12 1 0.75 -0.30 -0.26 0.07 0.37 0.19 0.12 0.63 0.29 13 1 -0.08 -0.08 0.09 0.04 0.01 0.07 0.10 0.03 0.13 14 1 0.11 0.10 0.11 0.06 -0.01 0.08 0.11 -0.02 0.14 15 1 -0.14 0.03 0.03 -0.04 -0.04 -0.05 0.02 -0.00 -0.06 25 26 27 A A A Frequencies -- 1413.3930 1435.3843 1440.1715 Red. masses -- 1.4006 1.2798 1.3103 Frc consts -- 1.6485 1.5535 1.6012 IR Inten -- 6.3314 11.4343 8.7154 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.03 -0.09 -0.09 -0.07 0.02 0.01 0.02 2 6 0.08 0.07 0.04 0.03 0.03 0.02 -0.01 -0.01 -0.01 3 6 -0.13 0.04 -0.01 0.00 -0.00 -0.00 0.05 -0.02 0.01 4 6 0.01 -0.00 -0.05 -0.02 0.01 -0.01 -0.12 0.07 -0.05 5 1 0.02 -0.11 -0.01 0.07 -0.07 0.01 0.44 -0.35 0.02 6 1 0.12 -0.02 0.20 0.11 0.00 0.04 0.51 0.02 0.24 7 1 0.15 -0.05 0.15 0.04 -0.08 0.04 0.25 -0.34 0.29 8 1 0.67 -0.19 -0.04 0.00 0.02 -0.02 -0.17 0.13 0.00 9 8 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 10 8 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 11 8 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 12 1 -0.41 -0.36 -0.07 -0.09 -0.15 -0.04 0.06 0.04 -0.01 13 1 -0.09 -0.01 -0.14 0.50 0.08 0.26 -0.07 -0.01 -0.05 14 1 -0.09 -0.04 -0.11 0.14 0.29 0.39 -0.04 -0.03 -0.08 15 1 0.01 -0.07 -0.01 0.29 0.46 0.15 -0.06 -0.08 -0.02 28 29 30 A A A Frequencies -- 1514.3518 1516.4048 1525.9048 Red. masses -- 1.0443 1.0485 1.0485 Frc consts -- 1.4110 1.4206 1.4384 IR Inten -- 7.5436 0.4819 6.7761 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.02 0.02 0.01 -0.03 -0.04 0.04 -0.01 2 6 0.01 0.00 -0.01 0.02 0.01 -0.02 -0.01 0.02 0.00 3 6 0.02 0.01 -0.01 -0.02 -0.00 0.01 0.01 -0.01 -0.00 4 6 0.02 0.01 -0.03 -0.02 -0.00 0.02 -0.00 0.00 -0.00 5 1 -0.06 -0.44 0.12 0.01 0.30 -0.08 0.04 -0.04 0.01 6 1 -0.17 -0.00 0.52 0.15 0.00 -0.37 -0.04 0.00 0.06 7 1 -0.16 0.28 -0.14 0.12 -0.24 0.08 -0.01 0.06 0.02 8 1 -0.07 -0.02 0.00 0.06 0.02 0.00 -0.03 0.01 -0.01 9 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 11 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 12 1 -0.03 -0.01 -0.01 -0.07 -0.01 -0.01 0.00 -0.06 -0.04 13 1 -0.11 -0.16 0.36 -0.21 -0.23 0.47 -0.34 -0.09 -0.07 14 1 -0.04 -0.21 -0.16 -0.01 -0.37 -0.17 0.31 -0.47 0.37 15 1 -0.13 0.26 0.18 -0.08 0.34 0.20 0.59 -0.04 -0.21 31 32 33 A A A Frequencies -- 1529.6228 3035.1976 3053.4541 Red. masses -- 1.0467 1.0841 1.0383 Frc consts -- 1.4429 5.8842 5.7038 IR Inten -- 6.9420 27.2690 17.8971 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.02 -0.04 -0.03 2 6 0.01 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 3 6 -0.00 -0.03 -0.01 -0.01 -0.02 -0.08 -0.00 -0.00 -0.01 4 6 -0.02 -0.04 -0.02 -0.00 0.00 0.01 -0.00 0.00 0.00 5 1 0.54 0.22 -0.14 -0.00 -0.02 -0.05 0.00 0.00 0.01 6 1 -0.39 -0.01 0.02 -0.01 -0.06 -0.00 -0.00 -0.04 -0.00 7 1 0.13 0.46 0.50 0.04 0.02 -0.03 0.03 0.01 -0.02 8 1 -0.03 0.06 -0.03 0.11 0.26 0.94 0.01 0.03 0.13 9 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 12 1 -0.02 -0.01 -0.00 -0.02 0.04 -0.08 0.00 -0.02 0.03 13 1 0.02 -0.01 0.03 0.04 -0.10 -0.03 -0.28 0.64 0.18 14 1 -0.02 0.02 -0.03 -0.03 -0.00 0.03 0.39 0.06 -0.25 15 1 -0.04 0.03 0.03 -0.02 0.04 -0.06 0.11 -0.25 0.41 34 35 36 A A A Frequencies -- 3061.5545 3076.1785 3122.2512 Red. masses -- 1.0358 1.0861 1.0994 Frc consts -- 5.7205 6.0554 6.3144 IR Inten -- 9.8503 20.4674 18.6229 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.00 -0.01 0.01 0.07 -0.06 -0.00 2 6 -0.00 0.00 -0.01 -0.02 0.03 -0.07 0.00 -0.00 0.01 3 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 4 6 0.04 -0.03 0.02 -0.01 0.00 0.00 0.00 0.01 0.00 5 1 -0.05 -0.16 -0.54 0.01 0.01 0.04 -0.00 -0.01 -0.03 6 1 0.03 0.62 0.03 -0.00 -0.06 -0.00 -0.00 -0.05 -0.00 7 1 -0.42 -0.16 0.27 0.07 0.03 -0.04 -0.03 -0.01 0.02 8 1 0.01 0.01 0.05 0.01 0.02 0.07 0.00 0.00 0.00 9 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 10 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 8 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 12 1 0.02 -0.04 0.09 0.19 -0.42 0.86 -0.02 0.04 -0.07 13 1 -0.01 0.03 0.01 -0.01 0.02 0.01 -0.25 0.60 0.17 14 1 0.02 0.00 -0.01 0.02 0.00 -0.01 -0.42 -0.09 0.28 15 1 0.00 -0.01 0.01 -0.04 0.08 -0.13 -0.11 0.25 -0.43 37 38 39 A A A Frequencies -- 3132.2365 3141.8544 3143.1934 Red. masses -- 1.1021 1.1042 1.1036 Frc consts -- 6.3707 6.4223 6.4243 IR Inten -- 15.6974 4.9486 32.4868 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.02 -0.02 0.04 -0.03 -0.03 0.07 2 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 3 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.01 4 6 -0.04 -0.08 -0.00 0.03 -0.01 -0.07 -0.02 0.01 0.04 5 1 0.02 0.07 0.29 0.07 0.19 0.62 -0.04 -0.11 -0.37 6 1 0.03 0.75 0.03 0.01 0.14 -0.01 -0.01 -0.07 0.01 7 1 0.46 0.16 -0.30 -0.42 -0.16 0.26 0.26 0.10 -0.16 8 1 0.01 0.01 0.03 0.01 0.01 0.06 -0.01 -0.02 -0.07 9 8 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 10 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 11 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 12 1 -0.00 0.01 -0.02 -0.01 0.02 -0.04 -0.02 0.05 -0.11 13 1 -0.02 0.04 0.01 -0.01 0.01 0.01 -0.01 0.00 0.01 14 1 -0.04 -0.01 0.02 0.31 0.05 -0.20 0.51 0.09 -0.32 15 1 -0.00 0.01 -0.02 -0.09 0.18 -0.30 -0.14 0.29 -0.48 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 8 and mass 15.99491 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 -- 518.411277 637.469061 969.802575 X 0.998919 0.037031 0.028103 Y -0.037320 0.999255 0.009832 Z -0.027718 -0.010870 0.999557 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.16708 0.13587 0.08931 Rotational constants (GHZ): 3.48129 2.83110 1.86094 Zero-point vibrational energy 322623.1 (Joules/Mol) 77.10877 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 90.94 328.25 349.47 381.43 419.91 (Kelvin) 486.13 676.37 743.61 941.90 1034.21 1062.88 1163.34 1300.86 1305.66 1353.01 1466.47 1532.40 1582.08 1623.43 1682.76 1703.41 1887.65 1944.51 1984.34 2033.56 2065.20 2072.09 2178.81 2181.77 2195.44 2200.79 4366.97 4393.24 4404.89 4425.93 4492.22 4506.59 4520.43 4522.35 Zero-point correction= 0.122881 (Hartree/Particle) Thermal correction to Energy= 0.130041 Thermal correction to Enthalpy= 0.130985 Thermal correction to Gibbs Free Energy= 0.091632 Sum of electronic and zero-point Energies= -382.612526 Sum of electronic and thermal Energies= -382.605366 Sum of electronic and thermal Enthalpies= -382.604422 Sum of electronic and thermal Free Energies= -382.643775 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 81.602 26.191 82.827 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.836 Rotational 0.889 2.981 27.263 Vibrational 79.825 20.229 15.728 Vibration 1 0.597 1.972 4.354 Vibration 2 0.651 1.798 1.894 Vibration 3 0.659 1.775 1.782 Vibration 4 0.671 1.737 1.628 Vibration 5 0.687 1.689 1.463 Vibration 6 0.718 1.600 1.222 Vibration 7 0.827 1.316 0.737 Vibration 8 0.872 1.213 0.617 Q Log10(Q) Ln(Q) Total Bot 0.711881D-42 -42.147593 -97.048419 Total V=0 0.236337D+15 14.373531 33.096278 Vib (Bot) 0.842079D-55 -55.074647 -126.814062 Vib (Bot) 1 0.326577D+01 0.513986 1.183497 Vib (Bot) 2 0.864007D+00 -0.063483 -0.146174 Vib (Bot) 3 0.806192D+00 -0.093561 -0.215433 Vib (Bot) 4 0.730794D+00 -0.136205 -0.313623 Vib (Bot) 5 0.654583D+00 -0.184035 -0.423757 Vib (Bot) 6 0.550293D+00 -0.259406 -0.597305 Vib (Bot) 7 0.358774D+00 -0.445179 -1.025063 Vib (Bot) 8 0.313215D+00 -0.504158 -1.160866 Vib (V=0) 0.279561D+02 1.446477 3.330636 Vib (V=0) 1 0.380383D+01 0.580221 1.336008 Vib (V=0) 2 0.149825D+01 0.175585 0.404300 Vib (V=0) 3 0.144865D+01 0.160965 0.370635 Vib (V=0) 4 0.138547D+01 0.141598 0.326041 Vib (V=0) 5 0.132370D+01 0.121789 0.280430 Vib (V=0) 6 0.124352D+01 0.094653 0.217946 Vib (V=0) 7 0.111540D+01 0.047431 0.109214 Vib (V=0) 8 0.109000D+01 0.037428 0.086180 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417158D+08 7.620300 17.546390 Rotational 0.202653D+06 5.306754 12.219253 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002989 -0.000017055 -0.000020257 2 6 0.000003866 0.000041740 0.000034503 3 6 -0.000045348 -0.000023029 -0.000009103 4 6 0.000004172 -0.000000527 -0.000001879 5 1 -0.000001131 -0.000006338 0.000001680 6 1 -0.000001361 -0.000001225 0.000003835 7 1 0.000001227 0.000005570 -0.000002921 8 1 0.000009973 0.000008330 0.000006250 9 8 0.000028409 0.000024325 -0.000018026 10 8 0.000003339 0.000000234 0.000037355 11 8 -0.000006709 -0.000037418 -0.000033627 12 1 -0.000000811 -0.000003157 0.000000719 13 1 0.000000050 0.000004481 -0.000001481 14 1 0.000000185 -0.000000354 0.000000329 15 1 0.000001150 0.000004421 0.000002624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045348 RMS 0.000016618 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000028297 RMS 0.000007228 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 --- 0.00125 0.00275 0.00278 0.03050 0.03643 Eigenvalues --- 0.03989 0.04445 0.04606 0.04648 0.04683 Eigenvalues --- 0.05252 0.06006 0.06677 0.07394 0.09599 Eigenvalues --- 0.11752 0.12813 0.12887 0.13237 0.15007 Eigenvalues --- 0.15365 0.16043 0.16699 0.21313 0.21963 Eigenvalues --- 0.23159 0.28085 0.29175 0.30318 0.31429 Eigenvalues --- 0.33476 0.33672 0.33920 0.34083 0.34248 Eigenvalues --- 0.34280 0.34913 0.34980 0.39170 Angle between quadratic step and forces= 71.39 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00038302 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87768 0.00002 0.00000 0.00010 0.00010 2.87778 R2 2.07328 -0.00000 0.00000 -0.00002 -0.00002 2.07326 R3 2.06771 0.00000 0.00000 -0.00000 -0.00000 2.06771 R4 2.06877 0.00000 0.00000 0.00000 0.00000 2.06878 R5 2.95734 -0.00001 0.00000 -0.00014 -0.00014 2.95720 R6 2.71266 -0.00003 0.00000 -0.00012 -0.00012 2.71254 R7 2.07120 0.00000 0.00000 0.00002 0.00002 2.07122 R8 2.87277 0.00000 0.00000 -0.00001 -0.00001 2.87276 R9 2.07651 0.00000 0.00000 0.00001 0.00001 2.07652 R10 2.70396 0.00002 0.00000 0.00007 0.00007 2.70402 R11 2.06831 0.00000 0.00000 0.00000 0.00000 2.06831 R12 2.07020 0.00000 0.00000 -0.00000 -0.00000 2.07020 R13 2.06812 0.00000 0.00000 -0.00000 -0.00000 2.06812 R14 2.71865 -0.00001 0.00000 -0.00016 -0.00016 2.71849 R15 2.74527 0.00001 0.00000 0.00019 0.00019 2.74546 A1 1.93152 0.00000 0.00000 0.00004 0.00004 1.93157 A2 1.93157 -0.00000 0.00000 -0.00002 -0.00002 1.93154 A3 1.92261 -0.00001 0.00000 -0.00007 -0.00007 1.92254 A4 1.88874 -0.00000 0.00000 0.00001 0.00001 1.88875 A5 1.89320 0.00000 0.00000 0.00004 0.00004 1.89324 A6 1.89516 0.00000 0.00000 0.00000 0.00000 1.89516 A7 1.97968 -0.00001 0.00000 -0.00004 -0.00004 1.97964 A8 1.95733 -0.00000 0.00000 -0.00005 -0.00005 1.95728 A9 1.94387 0.00000 0.00000 -0.00004 -0.00004 1.94383 A10 1.80786 0.00001 0.00000 0.00014 0.00014 1.80800 A11 1.93617 0.00000 0.00000 -0.00005 -0.00005 1.93611 A12 1.82896 -0.00000 0.00000 0.00006 0.00006 1.82902 A13 2.01691 0.00001 0.00000 0.00013 0.00013 2.01705 A14 1.90164 -0.00000 0.00000 0.00006 0.00006 1.90170 A15 1.80578 0.00000 0.00000 0.00001 0.00001 1.80579 A16 1.94024 -0.00000 0.00000 -0.00007 -0.00007 1.94017 A17 1.88482 -0.00000 0.00000 -0.00000 -0.00000 1.88482 A18 1.90771 -0.00001 0.00000 -0.00015 -0.00015 1.90756 A19 1.92843 0.00001 0.00000 0.00008 0.00008 1.92851 A20 1.92192 0.00001 0.00000 0.00004 0.00004 1.92195 A21 1.93228 -0.00001 0.00000 -0.00010 -0.00010 1.93218 A22 1.90026 -0.00001 0.00000 -0.00005 -0.00005 1.90021 A23 1.89529 0.00000 0.00000 0.00001 0.00001 1.89530 A24 1.88470 0.00000 0.00000 0.00002 0.00002 1.88472 A25 1.77929 -0.00001 0.00000 -0.00000 -0.00000 1.77929 A26 1.76846 0.00001 0.00000 0.00016 0.00016 1.76862 A27 1.78628 0.00000 0.00000 0.00014 0.00014 1.78642 D1 1.06314 -0.00000 0.00000 -0.00016 -0.00016 1.06298 D2 3.10373 0.00000 0.00000 -0.00005 -0.00005 3.10368 D3 -1.13594 -0.00000 0.00000 -0.00003 -0.00003 -1.13597 D4 -3.12631 -0.00000 0.00000 -0.00013 -0.00013 -3.12644 D5 -1.08572 0.00000 0.00000 -0.00002 -0.00002 -1.08574 D6 0.95780 -0.00000 0.00000 -0.00000 -0.00000 0.95779 D7 -1.03035 -0.00000 0.00000 -0.00019 -0.00019 -1.03054 D8 1.01024 0.00000 0.00000 -0.00008 -0.00008 1.01016 D9 3.05376 -0.00000 0.00000 -0.00006 -0.00006 3.05370 D10 -2.05123 0.00000 0.00000 0.00074 0.00074 -2.05050 D11 0.14752 0.00000 0.00000 0.00079 0.00079 0.14831 D12 2.17574 -0.00000 0.00000 0.00066 0.00066 2.17640 D13 2.10566 0.00000 0.00000 0.00073 0.00073 2.10639 D14 -1.97877 0.00001 0.00000 0.00079 0.00079 -1.97798 D15 0.04945 -0.00000 0.00000 0.00065 0.00065 0.05010 D16 0.15193 -0.00000 0.00000 0.00061 0.00061 0.15255 D17 2.35069 -0.00000 0.00000 0.00067 0.00067 2.35136 D18 -1.90428 -0.00001 0.00000 0.00053 0.00053 -1.90374 D19 -1.65941 -0.00001 0.00000 -0.00081 -0.00081 -1.66022 D20 0.48176 -0.00001 0.00000 -0.00080 -0.00080 0.48096 D21 2.51258 -0.00001 0.00000 -0.00078 -0.00078 2.51181 D22 -0.96116 -0.00000 0.00000 0.00005 0.00005 -0.96111 D23 1.13869 -0.00000 0.00000 0.00006 0.00006 1.13875 D24 -3.06155 -0.00000 0.00000 0.00004 0.00004 -3.06150 D25 -3.14009 -0.00000 0.00000 -0.00007 -0.00007 -3.14016 D26 -1.04024 -0.00000 0.00000 -0.00006 -0.00006 -1.04030 D27 1.04271 -0.00000 0.00000 -0.00008 -0.00008 1.04263 D28 1.05046 0.00001 0.00000 0.00015 0.00015 1.05061 D29 -3.13288 0.00001 0.00000 0.00016 0.00016 -3.13272 D30 -1.04992 0.00001 0.00000 0.00014 0.00014 -1.04978 D31 -0.56638 0.00001 0.00000 -0.00030 -0.00030 -0.56669 D32 -2.71264 -0.00000 0.00000 -0.00047 -0.00047 -2.71311 D33 1.45754 0.00001 0.00000 -0.00029 -0.00029 1.45724 D34 0.89176 -0.00002 0.00000 -0.00022 -0.00022 0.89155 D35 -0.85785 0.00001 0.00000 0.00062 0.00062 -0.85723 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001172 0.001800 YES RMS Displacement 0.000383 0.001200 YES Predicted change in Energy=-2.765307D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5228 -DE/DX = 0.0 ! ! R2 R(1,13) 1.0971 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0942 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0947 -DE/DX = 0.0 ! ! R5 R(2,3) 1.565 -DE/DX = 0.0 ! ! R6 R(2,11) 1.4355 -DE/DX = 0.0 ! ! R7 R(2,12) 1.096 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5202 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0988 -DE/DX = 0.0 ! ! R10 R(3,9) 1.4309 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0945 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0955 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0944 -DE/DX = 0.0 ! ! R14 R(9,10) 1.4386 -DE/DX = 0.0 ! ! R15 R(10,11) 1.4527 -DE/DX = 0.0 ! ! A1 A(2,1,13) 110.6682 -DE/DX = 0.0 ! ! A2 A(2,1,14) 110.6708 -DE/DX = 0.0 ! ! A3 A(2,1,15) 110.1572 -DE/DX = 0.0 ! ! A4 A(13,1,14) 108.2166 -DE/DX = 0.0 ! ! A5 A(13,1,15) 108.4725 -DE/DX = 0.0 ! ! A6 A(14,1,15) 108.5848 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.4274 -DE/DX = 0.0 ! ! A8 A(1,2,11) 112.1467 -DE/DX = 0.0 ! ! A9 A(1,2,12) 111.3757 -DE/DX = 0.0 ! ! A10 A(3,2,11) 103.5829 -DE/DX = 0.0 ! ! A11 A(3,2,12) 110.9342 -DE/DX = 0.0 ! ! A12 A(11,2,12) 104.7919 -DE/DX = 0.0 ! ! A13 A(2,3,4) 115.5607 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.956 -DE/DX = 0.0 ! ! A15 A(2,3,9) 103.4636 -DE/DX = 0.0 ! ! A16 A(4,3,8) 111.1674 -DE/DX = 0.0 ! ! A17 A(4,3,9) 107.9922 -DE/DX = 0.0 ! ! A18 A(8,3,9) 109.3037 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.4908 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.1178 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.7117 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.8767 -DE/DX = 0.0 ! ! A23 A(5,4,7) 108.5921 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.9854 -DE/DX = 0.0 ! ! A25 A(3,9,10) 101.9458 -DE/DX = 0.0 ! ! A26 A(9,10,11) 101.3254 -DE/DX = 0.0 ! ! A27 A(2,11,10) 102.3462 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 60.9136 -DE/DX = 0.0 ! ! D2 D(13,1,2,11) 177.8304 -DE/DX = 0.0 ! ! D3 D(13,1,2,12) -65.0845 -DE/DX = 0.0 ! ! D4 D(14,1,2,3) -179.1243 -DE/DX = 0.0 ! ! D5 D(14,1,2,11) -62.2074 -DE/DX = 0.0 ! ! D6 D(14,1,2,12) 54.8776 -DE/DX = 0.0 ! ! D7 D(15,1,2,3) -59.0345 -DE/DX = 0.0 ! ! D8 D(15,1,2,11) 57.8824 -DE/DX = 0.0 ! ! D9 D(15,1,2,12) 174.9674 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -117.5271 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) 8.4523 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 124.6606 -DE/DX = 0.0 ! ! D13 D(11,2,3,4) 120.6457 -DE/DX = 0.0 ! ! D14 D(11,2,3,8) -113.3749 -DE/DX = 0.0 ! ! D15 D(11,2,3,9) 2.8334 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) 8.7052 -DE/DX = 0.0 ! ! D17 D(12,2,3,8) 134.6845 -DE/DX = 0.0 ! ! D18 D(12,2,3,9) -109.1071 -DE/DX = 0.0 ! ! D19 D(1,2,11,10) -95.0772 -DE/DX = 0.0 ! ! D20 D(3,2,11,10) 27.6026 -DE/DX = 0.0 ! ! D21 D(12,2,11,10) 143.9603 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -55.0704 -DE/DX = 0.0 ! ! D23 D(2,3,4,6) 65.2421 -DE/DX = 0.0 ! ! D24 D(2,3,4,7) -175.4136 -DE/DX = 0.0 ! ! D25 D(8,3,4,5) -179.9138 -DE/DX = 0.0 ! ! D26 D(8,3,4,6) -59.6013 -DE/DX = 0.0 ! ! D27 D(8,3,4,7) 59.743 -DE/DX = 0.0 ! ! D28 D(9,3,4,5) 60.1869 -DE/DX = 0.0 ! ! D29 D(9,3,4,6) -179.5006 -DE/DX = 0.0 ! ! D30 D(9,3,4,7) -60.1562 -DE/DX = 0.0 ! ! D31 D(2,3,9,10) -32.4513 -DE/DX = 0.0 ! ! D32 D(4,3,9,10) -155.4228 -DE/DX = 0.0 ! ! D33 D(8,3,9,10) 83.5107 -DE/DX = 0.0 ! ! D34 D(3,9,10,11) 51.0943 -DE/DX = 0.0 ! ! D35 D(9,10,11,2) -49.1514 -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 0.141059D+01 0.358537D+01 0.119595D+02 x 0.893987D-01 0.227229D+00 0.757954D+00 y -0.140400D+01 -0.356860D+01 -0.119036D+02 z -0.102855D+00 -0.261431D+00 -0.872041D+00 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 0.523493D+02 0.775736D+01 0.863123D+01 aniso 0.116589D+02 0.172767D+01 0.192230D+01 xx 0.509354D+02 0.754785D+01 0.839811D+01 yx 0.817155D-01 0.121090D-01 0.134731D-01 yy 0.538306D+02 0.797687D+01 0.887546D+01 zx 0.634921D+01 0.940855D+00 0.104684D+01 zy -0.170064D+01 -0.252008D+00 -0.280397D+00 zz 0.522819D+02 0.774737D+01 0.862011D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.05452225 0.25025849 0.45794766 6 -0.25677502 2.85525067 -0.74793801 6 2.26987522 4.38974227 -0.66274276 6 2.18378377 6.83692324 0.83948694 1 0.66106198 8.05576841 0.15126617 1 1.86270494 6.43104093 2.84396006 1 3.97336087 7.86020005 0.67382102 1 3.79072548 3.14802034 0.01331586 8 2.71357757 5.01640349 -3.25538669 8 1.66223730 2.86473784 -4.54226924 8 -0.82779847 2.71471306 -3.39608938 1 -1.81401282 3.94763741 0.07155467 1 0.45379934 0.40889996 2.46167548 1 -1.85542368 -0.75706435 0.32574352 1 1.39836774 -0.86805936 -0.50033356 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.141059D+01 0.358537D+01 0.119595D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.141059D+01 0.358537D+01 0.119595D+02 Dipole polarizability, Alpha (dipole orientation). 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NOBODY LOSES ALL THE TIME I HAD AN UNCLE NAMED SOL WHO WAS A BORN FAILURE AND NEARLY EVERYBODY SAID HE SHOULD HAVE GONE INTO VAUDEVILLE PERHAPS BECAUSE MY UNCLE SOL COULD SING MCCANN HE WAS A DIVER ON XMAS EVE LIKE HELL ITSELF WHICH MAY OR MAY NOT ACCOUNT FOR THE FACT THAT MY UNCLE SOL INDULGED IN THAT POSSIBLY MOST INEXCUSABLE OF ALL TO USE A HIGHFALOOTIN PHRASE LUXURIES THAT IS OR TO WIT FARMING AND BE IT NEEDLESSLY ADDED MY UNCLE SOL'S FARM FAILED BECAUSE THE CHICKENS ATE THE VEGETABLES SO MY UNCLE SOL HAD A CHICKEN FARM TILL THE SKUNKS ATE THE CHICKENS WHEN MY UNCLE SOL HAD A SKUNK FARM BUT THE SKUNKS CAUGHT COLD AND DIED AND SO MY UNCLE SOL IMITATED THE SKUNKS IN A SUBTLE MANNER OR BY DROWNING HIMSELF IN THE WATERTANK BUT SOMEBODY WHO'D GIVEN MY UNCLE SOL A VICTOR VICTROLA AND RECORDS WHILE HE LIVED PRESENTED TO HIM UPON THE AUSPICIOUS OCCASION OF HIS DECEASE A SCRUMPTIOUS NOT TO MENTION SPLENDIFEROUS FUNERAL WITH TALL BOYS IN BLACK GLOVES AND FLOWERS AND EVERYTHING AND I REMEMBER WE ALL CRIED LIKE THE MISSOURI WHEN MY UNCLE SOL'S COFFIN LURCHED BECAUSE SOMEBODY PRESSED A BUTTON (AND DOWN WENT MY UNCLE SOL AND STARTED A WORM FARM) E. E. CUMMINGS Job cpu time: 0 days 0 hours 11 minutes 14.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 56.6 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Jul 23 07:42:43 2020.